From fad0cfadaea3862f1a7a7ba3ca19262032a7651a Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 10 Aug 2023 09:28:24 +0800 Subject: [PATCH 01/15] [pre-commit.ci] pre-commit autoupdate (#2727) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.0.280 β†’ v0.0.282](https://github.com/astral-sh/ruff-pre-commit/compare/v0.0.280...v0.0.282) - [github.com/Lucas-C/pre-commit-hooks: v1.5.1 β†’ v1.5.3](https://github.com/Lucas-C/pre-commit-hooks/compare/v1.5.1...v1.5.3) --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 4 ++-- deepmd/nvnmd/utils/config.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 8aeece125d..3fa0b40d57 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -33,7 +33,7 @@ repos: files: \.py$ - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.0.280 + rev: v0.0.282 hooks: - id: ruff args: ["--fix"] @@ -72,7 +72,7 @@ repos: #- id: cmake-lint # license header - repo: https://github.com/Lucas-C/pre-commit-hooks - rev: v1.5.1 + rev: v1.5.3 hooks: # C++, js - id: insert-license diff --git a/deepmd/nvnmd/utils/config.py b/deepmd/nvnmd/utils/config.py index e765b59786..96ca74c4c9 100644 --- a/deepmd/nvnmd/utils/config.py +++ b/deepmd/nvnmd/utils/config.py @@ -156,7 +156,7 @@ def init_dscp(self, jdata: dict, jdata_parent: dict = {}) -> dict: jdata["SEL"] = (jdata["sel"] + [0, 0, 0, 0])[0:4] jdata["NNODE_FEAS"] = [1] + jdata["neuron"] jdata["nlayer_fea"] = len(jdata["neuron"]) - jdata["same_net"] = int(1) if jdata["type_one_side"] else int(0) + jdata["same_net"] = 1 if jdata["type_one_side"] else 0 # neighbor jdata["NIDP"] = int(np.sum(jdata["sel"])) jdata["NIX"] = 2 ** int(np.ceil(np.log2(jdata["NIDP"] / 1.5))) @@ -170,7 +170,7 @@ def init_dscp(self, jdata: dict, jdata_parent: dict = {}) -> dict: jdata["SEL"] = jdata["sel"] jdata["NNODE_FEAS"] = [1] + jdata["neuron"] jdata["nlayer_fea"] = len(jdata["neuron"]) - jdata["same_net"] = int(1) if jdata["type_one_side"] else int(0) + jdata["same_net"] = 1 if jdata["type_one_side"] else 0 # neighbor jdata["NIDP"] = int(jdata["sel"]) jdata["NIX"] = 2 ** int(np.ceil(np.log2(jdata["NIDP"] / 1.5))) From 54cb07b07b8b041db22f67eb3420bfb26c4e456f Mon Sep 17 00:00:00 2001 From: "imgbot[bot]" <31301654+imgbot[bot]@users.noreply.github.com> Date: Thu, 10 Aug 2023 12:05:18 +0800 Subject: [PATCH 02/15] [ImgBot] Optimize images (#2729) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit ## Beep boop. Your images are optimized! Your image file size has been reduced by **29%** πŸŽ‰
Details | File | Before | After | Percent reduction | |:--|:--|:--|:--| | /doc/nvnmd/bohrium_status.png | 148.36kb | 93.34kb | 37.09% | | /doc/nvnmd/bohrium_download.png | 148.15kb | 93.26kb | 37.05% | | /doc/nvnmd/bohrium_project.png | 114.73kb | 80.55kb | 29.79% | | /doc/nvnmd/bohrium_group.png | 32.06kb | 23.28kb | 27.39% | | /doc/nvnmd/bohrium_top-up.png | 146.08kb | 108.21kb | 25.92% | | /doc/nvnmd/bohrium_job.png | 61.90kb | 49.25kb | 20.43% | | /doc/nvnmd/bohrium_submit.png | 49.68kb | 45.04kb | 9.33% | | /doc/_static/logo-dark.svg | 4.41kb | 4.40kb | 0.13% | | /doc/_static/logo.svg | 4.41kb | 4.41kb | 0.13% | | | | | | | **Total :** | **709.79kb** | **501.75kb** | **29.31%** |
--- [πŸ“ docs](https://imgbot.net/docs) | [:octocat: repo](https://github.com/imgbot/ImgBot) | [πŸ™‹πŸΎ issues](https://github.com/imgbot/ImgBot/issues) | [πŸͺ marketplace](https://github.com/marketplace/imgbot) ~Imgbot - Part of [Optimole](https://optimole.com/) family --------- Signed-off-by: ImgBotApp Co-authored-by: ImgBotApp Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- doc/_static/logo-dark.svg | 2 +- doc/_static/logo.svg | 2 +- doc/nvnmd/bohrium_download.png | Bin 151707 -> 95499 bytes doc/nvnmd/bohrium_group.png | Bin 32829 -> 23838 bytes doc/nvnmd/bohrium_job.png | Bin 63388 -> 50436 bytes doc/nvnmd/bohrium_project.png | Bin 117484 -> 82483 bytes doc/nvnmd/bohrium_status.png | Bin 151922 -> 95580 bytes doc/nvnmd/bohrium_submit.png | Bin 50871 -> 46125 bytes doc/nvnmd/bohrium_top-up.png | Bin 149590 -> 110812 bytes 9 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/_static/logo-dark.svg 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zA=u>KI`F#L`N%BoGy2}ATOW>1DdhU>0P#xi4436cD;*J^4iA1d&g+BpoK>Pxl$N4y zPw1Z=ev_^>yj#|^h-pvo$Imv&Ly#JBeC>SqniFT78?bMC)-U@-+S|ebxe$|l4|RV3 zrmTuIYG&W0Fw?N4yy##2jbrB~=r@`JES{Q};v9^IeVJ{!@+WqD+)Ic!$8>XQc(G&c zjdgA(>J9P+P@w8F4rk85^U>fj1nlgB-1Re1B7b OUNtoPt^8M)`~M3P_*ks~ From 4806da0e6031497a7f75f1063c989e175ed6535d Mon Sep 17 00:00:00 2001 From: link89 Date: Mon, 14 Aug 2023 07:54:08 +0800 Subject: [PATCH 03/15] support mapping to ghost type (#2732) Currently `pair_coeff` support customizing mapping rule by the following way ``` pair_coeff * * H O H ``` But there are cases that need to mapping specific atom type to ghost type, or type that doesn't existed in deepmd. This PR addresses the issue by treating `NULL` as ghost type, so that users can specify atoms type to be ghost type by the following way ``` pair coeff * * H O NULL ``` --- doc/third-party/lammps-command.md | 1 + source/lmp/pair_deepmd.cpp | 4 ++++ 2 files changed, 5 insertions(+) diff --git a/doc/third-party/lammps-command.md b/doc/third-party/lammps-command.md index 693fc71306..15acb2e497 100644 --- a/doc/third-party/lammps-command.md +++ b/doc/third-party/lammps-command.md @@ -85,6 +85,7 @@ If the keyword `ttm` is set, electronic temperatures from [fix ttm command](http Only a single `pair_coeff` command is used with the deepmd style which specifies atom names. These are mapped to LAMMPS atom types (integers from 1 to Ntypes) by specifying Ntypes additional arguments after `* *` in the `pair_coeff` command. If atom names are not set in the `pair_coeff` command, the training parameter {ref}`type_map ` will be used by default. +If a mapping value is specified as `NULL`, the mapping is not performed. This can be used when a deepmd potential is used as part of the hybrid pair style. The `NULL` values are placeholders for atom types that will be used with other potentials. If the training parameter {ref}`type_map ` is not set, atom names in the `pair_coeff` command cannot be set. In this case, atom type indexes in [`type.raw`](../data/system.md) (integers from 0 to Ntypes-1) will map to LAMMPS atom types. Spin is specified by keywords `virtual_len` and `spin_norm`. If the keyword `virtual_len` is set, the distance between virtual atom and its corresponding real atom for each type of magnetic atoms will be fed to the model as the spin parameters. If the keyword `spin_norm` is set, the magnitude of the magnetic moment for each type of magnetic atoms will be fed to the model as the spin parameters. diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index e60655decc..f0e0f23096 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -1153,6 +1153,10 @@ void PairDeepMD::coeff(int narg, char **arg) { break; } } + if (!found_element && "NULL" == type_name) { + type_idx_map.push_back(type_map.size()); // ghost type + found_element = true; + } if (!found_element) { error->all(FLERR, "pair_coeff: element " + type_name + " not found in the model"); From 048590f268c4b2b2bcc406a62033f03b63257196 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Tue, 15 Aug 2023 21:01:10 -0400 Subject: [PATCH 04/15] Bump pypa/cibuildwheel from 2.14 to 2.15 (#2741) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Bumps [pypa/cibuildwheel](https://github.com/pypa/cibuildwheel) from 2.14 to 2.15.

Release notes

Sourced from pypa/cibuildwheel's releases.

v2.15.0

  • 🌟 CPython 3.12 wheels are now built by default - without the CIBW_PRERELEASE_PYTHONS flag. It's time to build and upload these wheels to PyPI! This release includes CPython 3.12.0rc1, which is guaranteed to be ABI compatible with the final release. (#1565)
  • ✨ Adds musllinux_1_2 support - this allows packagers to build for musl-based Linux distributions on a more recent Alpine image, and a newer musl libc. (#1561)

v2.14.1

  • πŸ›  Updates the prerelease CPython 3.12 version to 3.12.0b4 (#1550)
Changelog

Sourced from pypa/cibuildwheel's changelog.


title: Changelog

Changelog

v2.15.0

8 August 2023

  • 🌟 CPython 3.12 wheels are now built by default - without the CIBW_PRERELEASE_PYTHONS flag. It's time to build and upload these wheels to PyPI! This release includes CPython 3.12.0rc1, which is guaranteed to be ABI compatible with the final release. (#1565)
  • ✨ Adds musllinux_1_2 support - this allows packagers to build for musl-based Linux distributions on a more recent Alpine image, and a newer musl libc. (#1561)

v2.14.1

15 July 2023

  • πŸ›  Updates the prerelease CPython 3.12 version to 3.12.0b4 (#1550)

v2.14.0

10 July 2023

  • ✨ Adds support for building PyPy 3.10 wheels. (#1525)
  • πŸ›  Updates the prerelease CPython 3.12 version to 3.12.0b3.
  • ✨ Allow the use of the {wheel} placeholder in CIBW_TEST_COMMAND (#1533)
  • πŸ“š Docs & examples updates (#1532, #1416)
  • ⚠️ Removed support for running cibuildwheel in Python 3.7. Python 3.7 is EOL. However, cibuildwheel continues to build Python 3.7 wheels for the moment. (#1175)

v2.13.1

10 June 2023

  • πŸ›  Updates the prerelease CPython 3.12 version to 3.12.0b2. (#1516)
  • πŸ›  Adds a moving v<major>.<minor> tag for use in GitHub Actions workflow files. If you use this, you'll get the latest patch release within a minor version. Additionally, Dependabot won't send you PRs for patch releases. (#1517)

v2.13.0

28 May 2023

  • ✨ Adds CPython 3.12 support, under the prerelease flag CIBW_PRERELEASE_PYTHONS. This version of cibuildwheel uses 3.12.0b1.

    While CPython is in beta, the ABI can change, so your wheels might not be compatible with the final release. For this reason, we don't recommend distributing wheels until RC1, at which point 3.12 will be available in cibuildwheel without the flag. (#1507)

  • ✨ Adds the ability to pass arguments to the container engine when the container is created, using the CIBW_CONTAINER_ENGINE option. (#1499)

v2.12.3

19 April 2023

... (truncated)

Commits

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Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- .github/workflows/build_wheel.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/build_wheel.yml b/.github/workflows/build_wheel.yml index 036fc076fa..5f10a85269 100644 --- a/.github/workflows/build_wheel.yml +++ b/.github/workflows/build_wheel.yml @@ -47,7 +47,7 @@ jobs: name: Setup QEMU if: matrix.platform_id == 'manylinux_aarch64' - name: Build wheels - uses: pypa/cibuildwheel@v2.14 + uses: pypa/cibuildwheel@v2.15 env: CIBW_BUILD_VERBOSITY: 1 CIBW_ARCHS: all From 94df72a4cfef6fae5afd4ad2726ce683cfe44822 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 15 Aug 2023 21:02:33 -0400 Subject: [PATCH 05/15] fix documentation url in pyproject.toml (#2742) Signed-off-by: Jinzhe Zeng --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 1f56b08e3e..687e0284cc 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -55,7 +55,7 @@ keywords = ["deepmd"] [project.urls] Homepage = "https://github.com/deepmodeling/deepmd-kit" -documentation = "https://docs.deepmodeling.com/projects/deepmd-kit" +documentation = "https://docs.deepmodeling.com/projects/deepmd" repository = "https://github.com/deepmodeling/deepmd-kit" [tool.setuptools_scm] From 91633f03b18aae9cf1a28b1f23365d74f1e19e6f Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 15 Aug 2023 21:07:29 -0400 Subject: [PATCH 06/15] [pre-commit.ci] pre-commit autoupdate (#2743) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.0.282 β†’ v0.0.284](https://github.com/astral-sh/ruff-pre-commit/compare/v0.0.282...v0.0.284) - [github.com/Lucas-C/pre-commit-hooks: v1.5.3 β†’ v1.5.4](https://github.com/Lucas-C/pre-commit-hooks/compare/v1.5.3...v1.5.4) --------- Signed-off-by: Jinzhe Zeng Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Jinzhe Zeng --- .pre-commit-config.yaml | 4 ++-- deepmd/entrypoints/train.py | 2 +- deepmd/env.py | 4 ++-- deepmd/utils/argcheck.py | 4 ++-- deepmd/utils/finetune.py | 4 ++-- deepmd/utils/multi_init.py | 4 ++-- source/install/build_tf.py | 6 +++--- 7 files changed, 14 insertions(+), 14 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 3fa0b40d57..9038db4a8f 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -33,7 +33,7 @@ repos: files: \.py$ - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.0.282 + rev: v0.0.284 hooks: - id: ruff args: ["--fix"] @@ -72,7 +72,7 @@ repos: #- id: cmake-lint # license header - repo: https://github.com/Lucas-C/pre-commit-hooks - rev: v1.5.3 + rev: v1.5.4 hooks: # C++, js - id: insert-license diff --git a/deepmd/entrypoints/train.py b/deepmd/entrypoints/train.py index 57a306dece..536b6a6c68 100755 --- a/deepmd/entrypoints/train.py +++ b/deepmd/entrypoints/train.py @@ -445,7 +445,7 @@ def get_min_nbor_dist(jdata, rcut): def parse_auto_sel(sel): - if type(sel) is not str: + if not isinstance(sel, str): return False words = sel.split(":") if words[0] == "auto": diff --git a/deepmd/env.py b/deepmd/env.py index 77f36f60b3..8dd8739fac 100644 --- a/deepmd/env.py +++ b/deepmd/env.py @@ -418,9 +418,9 @@ def get_module(module_name: str) -> "ModuleType": ) from e error_message = ( "This deepmd-kit package is inconsitent with TensorFlow " - "Runtime, thus an error is raised when loading {}. " + f"Runtime, thus an error is raised when loading {module_name}. " "You need to rebuild deepmd-kit against this TensorFlow " - "runtime.".format(module_name) + "runtime." ) if TF_CXX11_ABI_FLAG == 1: # #1791 diff --git a/deepmd/utils/argcheck.py b/deepmd/utils/argcheck.py index e37e03f9e0..fecfaa80f5 100644 --- a/deepmd/utils/argcheck.py +++ b/deepmd/utils/argcheck.py @@ -1861,8 +1861,8 @@ def normalize_fitting_weight(fitting_keys, data_keys, fitting_weight=None): else: valid_fitting_keys.remove(item) log.warning( - "Fitting net '{}' has zero or invalid weight " - "and will not be used in training.".format(item) + f"Fitting net '{item}' has zero or invalid weight " + "and will not be used in training." ) new_weight[item] = 0.0 else: diff --git a/deepmd/utils/finetune.py b/deepmd/utils/finetune.py index aaa4575c86..90c828c219 100644 --- a/deepmd/utils/finetune.py +++ b/deepmd/utils/finetune.py @@ -55,8 +55,8 @@ def replace_model_params_with_pretrained_model( if i not in pretrained_type_map: out_line_type.append(i) assert not out_line_type, ( - "{} type(s) not contained in the pretrained model! " - "Please choose another suitable one.".format(str(out_line_type)) + f"{str(out_line_type)} type(s) not contained in the pretrained model! " + "Please choose another suitable one." ) if cur_type_map != pretrained_type_map: log.info( diff --git a/deepmd/utils/multi_init.py b/deepmd/utils/multi_init.py index cbd920074f..fd56f715c5 100644 --- a/deepmd/utils/multi_init.py +++ b/deepmd/utils/multi_init.py @@ -54,8 +54,8 @@ def replace_model_params_with_frz_multi_model( if i not in pretrained_type_map: out_line_type.append(i) assert not out_line_type, ( - "{} type(s) not contained in the pretrained model! " - "Please choose another suitable one.".format(str(out_line_type)) + f"{str(out_line_type)} type(s) not contained in the pretrained model! " + "Please choose another suitable one." ) if cur_type_map != pretrained_type_map: log.info( diff --git a/source/install/build_tf.py b/source/install/build_tf.py index db72bebb8b..043c4c6c81 100755 --- a/source/install/build_tf.py +++ b/source/install/build_tf.py @@ -150,9 +150,9 @@ def __call__(self): self.download() if not self.exists: raise RuntimeError( - "Download {} from {} failed! " - "You can manually download it to {} and " - "retry the script.".format(self.filename, self.url, str(self.path)) + f"Download {self.filename} from {self.url} failed! " + f"You can manually download it to {str(self.path)} and " + "retry the script." ) self.post_process() From 5f8c9769b60e920ecdb25ec0f1e0a6b56f0201a0 Mon Sep 17 00:00:00 2001 From: Jia-Xin Zhu <53895049+ChiahsinChu@users.noreply.github.com> Date: Sat, 19 Aug 2023 23:38:54 +0800 Subject: [PATCH 07/15] fix bug in deepmd.infer.deep_pot.DeepPot (#2731) - fix bug in checking t_efield op in the graph - delete arg atomic in `_prepare_feed_dict` (otherwise, efield cannot be imported correctly when using this method) --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- deepmd/infer/deep_pot.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/deepmd/infer/deep_pot.py b/deepmd/infer/deep_pot.py index 122dfd7442..b3e9be1e67 100644 --- a/deepmd/infer/deep_pot.py +++ b/deepmd/infer/deep_pot.py @@ -114,15 +114,16 @@ def __init__( operations = [op.name for op in self.graph.get_operations()] # check if the graph has these operations: # if yes add them - if "t_efield" in operations: - self._get_tensor("t_efield:0", "t_efield") + + if ("%s/t_efield" % load_prefix) in operations: + self.tensors.update({"t_efield": "t_efield:0"}) self.has_efield = True else: log.debug("Could not get tensor 't_efield:0'") self.t_efield = None self.has_efield = False - if "load/t_fparam" in operations: + if ("%s/t_fparam" % load_prefix) in operations: self.tensors.update({"t_fparam": "t_fparam:0"}) self.has_fparam = True else: @@ -130,7 +131,7 @@ def __init__( self.t_fparam = None self.has_fparam = False - if "load/t_aparam" in operations: + if ("%s/t_aparam" % load_prefix) in operations: self.tensors.update({"t_aparam": "t_aparam:0"}) self.has_aparam = True else: @@ -138,7 +139,7 @@ def __init__( self.t_aparam = None self.has_aparam = False - if "load/spin_attr/ntypes_spin" in operations: + if ("%s/spin_attr/ntypes_spin" % load_prefix) in operations: self.tensors.update({"t_ntypes_spin": "spin_attr/ntypes_spin:0"}) self.has_spin = True else: @@ -399,7 +400,6 @@ def _prepare_feed_dict( atom_types, fparam=None, aparam=None, - atomic=False, efield=None, mixed_type=False, ): From 7146c3dff96daa52221e2b8b8716291d2b5c7dfa Mon Sep 17 00:00:00 2001 From: Hananeh Oliaei <94663315+hanao2@users.noreply.github.com> Date: Tue, 22 Aug 2023 21:13:44 -0500 Subject: [PATCH 08/15] Added atomic dipole to test.py (#2747) Added atomic dipole to test.py The current code did not cover this case. --------- Signed-off-by: Hananeh Oliaei <94663315+hanao2@users.noreply.github.com> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- deepmd/entrypoints/test.py | 38 ++++++++++++++++++++++++++++++-------- 1 file changed, 30 insertions(+), 8 deletions(-) diff --git a/deepmd/entrypoints/test.py b/deepmd/entrypoints/test.py index d285c996e8..182b5a6eba 100644 --- a/deepmd/entrypoints/test.py +++ b/deepmd/entrypoints/test.py @@ -934,18 +934,40 @@ def test_dipole( if detail_file is not None: detail_path = Path(detail_file) + if not atomic: + pe = np.concatenate( + ( + np.reshape(test_data["dipole"][:numb_test], [-1, 3]), + np.reshape(dipole, [-1, 3]), + ), + axis=1, + ) + header_text = "data_x data_y data_z pred_x pred_y pred_z" + else: + pe = np.concatenate( + ( + np.reshape( + test_data["atomic_dipole"][:numb_test], [-1, 3 * sel_natoms] + ), + np.reshape(dipole, [-1, 3 * sel_natoms]), + ), + axis=1, + ) + header_text = [ + f"{letter}{number}" + for number in range(1, sel_natoms + 1) + for letter in ["data_x", "data_y", "data_z"] + ] + [ + f"{letter}{number}" + for number in range(1, sel_natoms + 1) + for letter in ["pred_x", "pred_y", "pred_z"] + ] + header_text = " ".join(header_text) - pe = np.concatenate( - ( - np.reshape(test_data["dipole"][:numb_test], [-1, 3]), - np.reshape(dipole, [-1, 3]), - ), - axis=1, - ) np.savetxt( detail_path.with_suffix(".out"), pe, - header="data_x data_y data_z pred_x pred_y pred_z", + header=header_text, ) return {"rmse": (rmse_f, dipole.size)} From 1db21957e4897733255e5ed002148032210ad270 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 23 Aug 2023 02:45:23 +0000 Subject: [PATCH 09/15] [pre-commit.ci] pre-commit autoupdate (#2752) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.0.284 β†’ v0.0.285](https://github.com/astral-sh/ruff-pre-commit/compare/v0.0.284...v0.0.285) - [github.com/asottile/blacken-docs: 1.15.0 β†’ 1.16.0](https://github.com/asottile/blacken-docs/compare/1.15.0...1.16.0) --------- Signed-off-by: Jinzhe Zeng Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Jinzhe Zeng --- .pre-commit-config.yaml | 4 +- deepmd/fit/polar.py | 4 +- doc/development/create-a-model.md | 10 ++-- doc/model/dprc.md | 17 ++++++- doc/third-party/out-of-deepmd-kit.md | 71 ++++++++++++++-------------- doc/train/training.md | 10 ++-- 6 files changed, 67 insertions(+), 49 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 9038db4a8f..91e9935143 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -33,7 +33,7 @@ repos: files: \.py$ - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.0.284 + rev: v0.0.285 hooks: - id: ruff args: ["--fix"] @@ -45,7 +45,7 @@ repos: args: ["--write"] # Python inside docs - repo: https://github.com/asottile/blacken-docs - rev: 1.15.0 + rev: 1.16.0 hooks: - id: blacken-docs # C++ diff --git a/deepmd/fit/polar.py b/deepmd/fit/polar.py index 11e80c6641..0a6f7d4242 100644 --- a/deepmd/fit/polar.py +++ b/deepmd/fit/polar.py @@ -107,7 +107,7 @@ def __init__( self.scale = [1.0 for ii in range(self.ntypes)] # if self.diag_shift is None: # self.diag_shift = [0.0 for ii in range(self.ntypes)] - if type(self.sel_type) is not list: + if not isinstance(self.sel_type, list): self.sel_type = [self.sel_type] self.sel_type = sorted(self.sel_type) self.constant_matrix = np.zeros( @@ -115,7 +115,7 @@ def __init__( ) # self.ntypes x 1, store the average diagonal value # if type(self.diag_shift) is not list: # self.diag_shift = [self.diag_shift] - if type(self.scale) is not list: + if not isinstance(self.scale, list): self.scale = [self.scale for ii in range(self.ntypes)] self.scale = np.array(self.scale) self.dim_rot_mat_1 = descrpt.get_dim_rot_mat_1() diff --git a/doc/development/create-a-model.md b/doc/development/create-a-model.md index 69a93973aa..6634403021 100644 --- a/doc/development/create-a-model.md +++ b/doc/development/create-a-model.md @@ -16,6 +16,7 @@ After implementation, you need to register the component with a key: ```py from deepmd.descriptor import Descriptor + @Descriptor.register("some_descrpt") class SomeDescript(Descriptor): def __init__(self, arg1: bool, arg2: float) -> None: @@ -32,6 +33,7 @@ from typing import List from dargs import Argument from deepmd.utils.argcheck import descrpt_args_plugin + @descrpt_args_plugin.register("some_descrpt") def descrpt_some_args() -> List[Argument]: return [ @@ -57,11 +59,13 @@ The arguments here should be consistent with the class arguments of your new com You may use `setuptools` to package new codes into a new Python package. It's crucial to add your new component to `entry_points['deepmd']` in `setup.py`: ```py - entry_points={ - 'deepmd': [ - 'some_descrpt=deepmd_some_descrtpt:SomeDescript', +entry_points = ( + { + "deepmd": [ + "some_descrpt=deepmd_some_descrtpt:SomeDescript", ], }, +) ``` where `deepmd_some_descrtpt` is the module of your codes. It is equivalent to `from deepmd_some_descrtpt import SomeDescript`. diff --git a/doc/model/dprc.md b/doc/model/dprc.md index b665facace..284ea15ab6 100644 --- a/doc/model/dprc.md +++ b/doc/model/dprc.md @@ -57,10 +57,23 @@ As described in the paper, the DPRc model only corrects $E_\text{QM}$ and $E_\te {ref}`exclude_types ` can be generated by the following Python script: ```py from itertools import combinations_with_replacement, product + qm = (0, 1, 3, 5) mm = (2, 4) -print("QM/QM:", list(map(list, list(combinations_with_replacement(mm, 2)) + list(product(qm, mm))))) -print("QM/MM:", list(map(list, list(combinations_with_replacement(qm, 2)) + list(combinations_with_replacement(mm, 2))))) +print( + "QM/QM:", + list(map(list, list(combinations_with_replacement(mm, 2)) + list(product(qm, mm)))), +) +print( + "QM/MM:", + list( + map( + list, + list(combinations_with_replacement(qm, 2)) + + list(combinations_with_replacement(mm, 2)), + ) + ), +) ``` Also, DPRc assumes MM atom energies ({ref}`atom_ener `) are zero: diff --git a/doc/third-party/out-of-deepmd-kit.md b/doc/third-party/out-of-deepmd-kit.md index 6cd5769fbf..3d46b53578 100644 --- a/doc/third-party/out-of-deepmd-kit.md +++ b/doc/third-party/out-of-deepmd-kit.md @@ -1,35 +1,36 @@ -# Interfaces out of DeePMD-kit - -The codes of the following interfaces are not a part of the DeePMD-kit package and maintained by other repositories. We list these interfaces here for user convenience. - -## dpdata - -[dpdata](https://github.com/deepmodeling/dpdata) provides the `predict` method for `System` class: - -```py -import dpdata -dsys = dpdata.LabeledSystem('OUTCAR') -dp_sys = dsys.predict("frozen_model_compressed.pb") -``` - -By inferring with the DP model `frozen_model_compressed.pb`, dpdata will generate a new labeled system `dp_sys` with inferred energies, forces, and virials. - -## OpenMM plugin for DeePMD-kit - -An [OpenMM](https://github.com/openmm/openmm) plugin is provided from [JingHuangLab/openmm_deepmd_plugin](https://github.com/JingHuangLab/openmm_deepmd_plugin), written by the [Huang Lab](http://www.compbiophysics.org/) at Westlake University. - -## AMBER interface to DeePMD-kit - -An [AMBER](https://ambermd.org/) interface to DeePMD-kit is written by the [York [Lab](https://theory.rutgers.edu/) from Rutgers University. It is open-source at [GitLab RutgersLBSR/AmberDPRc](https://gitlab.com/RutgersLBSR/AmberDPRc/). Details can be found in [this paper](https://doi.org/10.1021/acs.jctc.1c00201). - -## DP-GEN - -[DP-GEN](https://github.com/deepmodeling/dpgen) provides a workflow to generate accurate DP models by calling DeePMD-kit's command line interface (CLI) in the local or remote server. Details can be found in [this paper](https://doi.org/10.1016/j.cpc.2020.107206). - -## MLatom - -[Mlatom](http://mlatom.com/) provides an interface to the DeePMD-kit within MLatom's workflow by calling DeePMD-kit's CLI. Details can be found in [this paper](https://doi.org/10.1007/s41061-021-00339-5). - -## ABACUS - -[ABACUS](https://github.com/deepmodeling/abacus-develop/) can run molecular dynamics with a DP model. User is required to [build ABACUS with DeePMD-kit](https://abacus.deepmodeling.com/en/latest/advanced/install.html#build-with-deepmd-kit). +# Interfaces out of DeePMD-kit + +The codes of the following interfaces are not a part of the DeePMD-kit package and maintained by other repositories. We list these interfaces here for user convenience. + +## dpdata + +[dpdata](https://github.com/deepmodeling/dpdata) provides the `predict` method for `System` class: + +```py +import dpdata + +dsys = dpdata.LabeledSystem("OUTCAR") +dp_sys = dsys.predict("frozen_model_compressed.pb") +``` + +By inferring with the DP model `frozen_model_compressed.pb`, dpdata will generate a new labeled system `dp_sys` with inferred energies, forces, and virials. + +## OpenMM plugin for DeePMD-kit + +An [OpenMM](https://github.com/openmm/openmm) plugin is provided from [JingHuangLab/openmm_deepmd_plugin](https://github.com/JingHuangLab/openmm_deepmd_plugin), written by the [Huang Lab](http://www.compbiophysics.org/) at Westlake University. + +## AMBER interface to DeePMD-kit + +An [AMBER](https://ambermd.org/) interface to DeePMD-kit is written by the [York [Lab](https://theory.rutgers.edu/) from Rutgers University. It is open-source at [GitLab RutgersLBSR/AmberDPRc](https://gitlab.com/RutgersLBSR/AmberDPRc/). Details can be found in [this paper](https://doi.org/10.1021/acs.jctc.1c00201). + +## DP-GEN + +[DP-GEN](https://github.com/deepmodeling/dpgen) provides a workflow to generate accurate DP models by calling DeePMD-kit's command line interface (CLI) in the local or remote server. Details can be found in [this paper](https://doi.org/10.1016/j.cpc.2020.107206). + +## MLatom + +[Mlatom](http://mlatom.com/) provides an interface to the DeePMD-kit within MLatom's workflow by calling DeePMD-kit's CLI. Details can be found in [this paper](https://doi.org/10.1007/s41061-021-00339-5). + +## ABACUS + +[ABACUS](https://github.com/deepmodeling/abacus-develop/) can run molecular dynamics with a DP model. User is required to [build ABACUS with DeePMD-kit](https://abacus.deepmodeling.com/en/latest/advanced/install.html#build-with-deepmd-kit). diff --git a/doc/train/training.md b/doc/train/training.md index a4afda73c2..c1e5b89a84 100644 --- a/doc/train/training.md +++ b/doc/train/training.md @@ -46,12 +46,12 @@ import matplotlib.pyplot as plt data = np.genfromtxt("lcurve.out", names=True) for name in data.dtype.names[1:-1]: - plt.plot(data['step'], data[name], label=name) + plt.plot(data["step"], data[name], label=name) plt.legend() -plt.xlabel('Step') -plt.ylabel('Loss') -plt.xscale('symlog') -plt.yscale('log') +plt.xlabel("Step") +plt.ylabel("Loss") +plt.xscale("symlog") +plt.yscale("log") plt.grid() plt.show() ``` From f8bb170cb3c05e953810342f51f1bcf179761361 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 24 Aug 2023 02:38:46 -0400 Subject: [PATCH 10/15] feat: calculate the real error in dp model-devi (#2757) This PR adds a new argument `dp model-devi --real_error`. With that, the real error given in the DP-GEN paper is calculated. ![Screenshot from 2023-08-23 15-43-57](https://github.com/deepmodeling/deepmd-kit/assets/9496702/331dd7fc-f1d4-4b37-be9f-80c78d027602) One can use this feature for `dpgen simplify` if the labeled data exists. Signed-off-by: Jinzhe Zeng --- deepmd/infer/model_devi.py | 96 +++++++++++++++++++++++++++++---- deepmd_cli/main.py | 6 +++ source/tests/test_model_devi.py | 27 ++++++++++ 3 files changed, 119 insertions(+), 10 deletions(-) diff --git a/deepmd/infer/model_devi.py b/deepmd/infer/model_devi.py index 0274384188..e9950f9d5e 100644 --- a/deepmd/infer/model_devi.py +++ b/deepmd/infer/model_devi.py @@ -21,13 +21,18 @@ ) -def calc_model_devi_f(fs: np.ndarray) -> Tuple[np.ndarray]: +def calc_model_devi_f( + fs: np.ndarray, real_f: Optional[np.ndarray] = None +) -> Tuple[np.ndarray]: """Calculate model deviation of force. Parameters ---------- fs : numpy.ndarray size of `n_models x n_frames x n_atoms x 3` + real_f : numpy.ndarray or None + real force, size of `n_frames x n_atoms x 3`. If given, + the RMS real error is calculated instead. Returns ------- @@ -38,14 +43,21 @@ def calc_model_devi_f(fs: np.ndarray) -> Tuple[np.ndarray]: avg_devi_f : numpy.ndarray average deviation of force in all atoms """ - fs_devi = np.linalg.norm(np.std(fs, axis=0), axis=-1) + if real_f is None: + fs_devi = np.linalg.norm(np.std(fs, axis=0), axis=-1) + else: + fs_devi = np.linalg.norm( + np.sqrt(np.mean(np.square(fs - real_f), axis=0)), axis=-1 + ) max_devi_f = np.max(fs_devi, axis=-1) min_devi_f = np.min(fs_devi, axis=-1) avg_devi_f = np.mean(fs_devi, axis=-1) return max_devi_f, min_devi_f, avg_devi_f -def calc_model_devi_e(es: np.ndarray) -> np.ndarray: +def calc_model_devi_e( + es: np.ndarray, real_e: Optional[np.ndarray] = None +) -> np.ndarray: """Calculate model deviation of total energy per atom. Here we don't use the atomic energy, as the decomposition @@ -56,24 +68,35 @@ def calc_model_devi_e(es: np.ndarray) -> np.ndarray: ---------- es : numpy.ndarray size of `n_models x n_frames x 1 + real_e : numpy.ndarray + real energy, size of `n_frames x 1`. If given, + the RMS real error is calculated instead. Returns ------- max_devi_e : numpy.ndarray maximum deviation of energy """ - es_devi = np.std(es, axis=0) + if real_e is None: + es_devi = np.std(es, axis=0) + else: + es_devi = np.sqrt(np.mean(np.square(es - real_e), axis=0)) es_devi = np.squeeze(es_devi, axis=-1) return es_devi -def calc_model_devi_v(vs: np.ndarray) -> Tuple[np.ndarray]: +def calc_model_devi_v( + vs: np.ndarray, real_v: Optional[np.ndarray] = None +) -> Tuple[np.ndarray]: """Calculate model deviation of virial. Parameters ---------- vs : numpy.ndarray size of `n_models x n_frames x 9` + real_v : numpy.ndarray + real virial, size of `n_frames x 9`. If given, + the RMS real error is calculated instead. Returns ------- @@ -84,7 +107,10 @@ def calc_model_devi_v(vs: np.ndarray) -> Tuple[np.ndarray]: avg_devi_v : numpy.ndarray average deviation of virial in 9 elements """ - vs_devi = np.std(vs, axis=0) + if real_v is None: + vs_devi = np.std(vs, axis=0) + else: + vs_devi = np.sqrt(np.mean(np.square(vs - real_v), axis=0)) max_devi_v = np.max(vs_devi, axis=-1) min_devi_v = np.min(vs_devi, axis=-1) avg_devi_v = np.linalg.norm(vs_devi, axis=-1) / 3 @@ -148,6 +174,7 @@ def calc_model_devi( mixed_type=False, fparam: Optional[np.ndarray] = None, aparam: Optional[np.ndarray] = None, + real_data: Optional[dict] = None, ): """Python interface to calculate model deviation. @@ -171,6 +198,8 @@ def calc_model_devi( frame specific parameters aparam : numpy.ndarray atomic specific parameters + real_data : dict, optional + real data to calculate RMS real error Returns ------- @@ -211,9 +240,14 @@ def calc_model_devi( virials = np.array(virials) devi = [np.arange(coord.shape[0]) * frequency] - devi += list(calc_model_devi_v(virials)) - devi += list(calc_model_devi_f(forces)) - devi.append(calc_model_devi_e(energies)) + if real_data is None: + devi += list(calc_model_devi_v(virials)) + devi += list(calc_model_devi_f(forces)) + devi.append(calc_model_devi_e(energies)) + else: + devi += list(calc_model_devi_v(virials, real_data["virial"])) + devi += list(calc_model_devi_f(forces, real_data["force"])) + devi.append(calc_model_devi_e(energies, real_data["energy"])) devi = np.vstack(devi).T if fname: write_model_devi_out(devi, fname) @@ -221,7 +255,14 @@ def calc_model_devi( def make_model_devi( - *, models: list, system: str, set_prefix: str, output: str, frequency: int, **kwargs + *, + models: list, + system: str, + set_prefix: str, + output: str, + frequency: int, + real_error: bool = False, + **kwargs, ): """Make model deviation calculation. @@ -239,6 +280,8 @@ def make_model_devi( The number of steps that elapse between writing coordinates in a trajectory by a MD engine (such as Gromacs / Lammps). This paramter is used to determine the index in the output file. + real_error : bool, default: False + If True, calculate the RMS real error instead of model deviation. **kwargs Arbitrary keyword arguments. """ @@ -279,6 +322,29 @@ def make_model_devi( must=True, high_prec=False, ) + if real_error: + dp_data.add( + "energy", + 1, + atomic=False, + must=False, + high_prec=True, + ) + dp_data.add( + "force", + 3, + atomic=True, + must=False, + high_prec=False, + ) + dp_data.add( + "virial", + 9, + atomic=False, + must=False, + high_prec=False, + ) + mixed_type = dp_data.mixed_type data_sets = [dp_data._load_set(set_name) for set_name in dp_data.dirs] @@ -301,6 +367,15 @@ def make_model_devi( aparam = data["aparam"] else: aparam = None + if real_error: + natoms = atype.shape[-1] + real_data = { + "energy": data["energy"] / natoms, + "force": data["force"].reshape([-1, natoms, 3]), + "virial": data["virial"] / natoms, + } + else: + real_data = None devi = calc_model_devi( coord, box, @@ -309,6 +384,7 @@ def make_model_devi( mixed_type=mixed_type, fparam=fparam, aparam=aparam, + real_data=real_data, ) nframes_tot += coord.shape[0] devis.append(devi) diff --git a/deepmd_cli/main.py b/deepmd_cli/main.py index f4c28887bd..5b6f1874eb 100644 --- a/deepmd_cli/main.py +++ b/deepmd_cli/main.py @@ -438,6 +438,12 @@ def main_parser() -> argparse.ArgumentParser: type=int, help="The trajectory frequency of the system", ) + parser_model_devi.add_argument( + "--real_error", + action="store_true", + default=False, + help="Calculate the RMS real error of the model. The real data should be given in the systems.", + ) # * convert models parser_transform = subparsers.add_parser( diff --git a/source/tests/test_model_devi.py b/source/tests/test_model_devi.py index b1c5ec8ead..91c95af46c 100644 --- a/source/tests/test_model_devi.py +++ b/source/tests/test_model_devi.py @@ -86,6 +86,33 @@ def test_make_model_devi(self): x = np.loadtxt(self.output) np.testing.assert_allclose(x, self.expect, 6) + def test_make_model_devi_real_erorr(self): + make_model_devi( + models=self.graph_dirs, + system=self.data_dir, + set_prefix="set", + output=self.output, + frequency=self.freq, + real_error=True, + ) + x = np.loadtxt(self.output) + np.testing.assert_allclose( + x, + np.array( + [ + 0.000000e00, + 6.709021e-01, + 1.634359e-03, + 3.219720e-01, + 2.018684e00, + 1.829748e00, + 1.956474e00, + 1.550898e02, + ] + ), + 6, + ) + def tearDown(self): for pb in self.graph_dirs: os.remove(pb) From 282c2a0182aaa657d1e5981776bf55fc8c5958b6 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 24 Aug 2023 23:39:10 -0400 Subject: [PATCH 11/15] breaking: dp test all data (#2756) Previously, we need to set `numb_test` to a quite large number to test all data. In this PR, passing 0 will lead to infinity. Breaking change: the default value of `numb_test` is set to 0. --------- Signed-off-by: Jinzhe Zeng --- deepmd/entrypoints/test.py | 5 ++++- deepmd_cli/main.py | 6 +++++- 2 files changed, 9 insertions(+), 2 deletions(-) diff --git a/deepmd/entrypoints/test.py b/deepmd/entrypoints/test.py index 182b5a6eba..e348318f41 100644 --- a/deepmd/entrypoints/test.py +++ b/deepmd/entrypoints/test.py @@ -71,7 +71,7 @@ def test( set_prefix : str string prefix of set numb_test : int - munber of tests to do + munber of tests to do. 0 means all data. rand_seed : Optional[int] seed for random generator shuffle_test : bool @@ -88,6 +88,9 @@ def test( RuntimeError if no valid system was found """ + if numb_test == 0: + # only float has inf, but should work for min + numb_test = float("inf") if datafile is not None: datalist = open(datafile) all_sys = datalist.read().splitlines() diff --git a/deepmd_cli/main.py b/deepmd_cli/main.py index 5b6f1874eb..a6b293020b 100644 --- a/deepmd_cli/main.py +++ b/deepmd_cli/main.py @@ -274,7 +274,11 @@ def main_parser() -> argparse.ArgumentParser: "-S", "--set-prefix", default="set", type=str, help="The set prefix" ) parser_tst.add_argument( - "-n", "--numb-test", default=100, type=int, help="The number of data for test" + "-n", + "--numb-test", + default=0, + type=int, + help="The number of data for test. 0 means all data.", ) parser_tst.add_argument( "-r", "--rand-seed", type=int, default=None, help="The random seed" From f97b4f26ff62fe56da681ad8c2d76d38abc232c1 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 28 Aug 2023 05:57:24 -0400 Subject: [PATCH 12/15] enable check_json hook (#2760) Number `_comment` keys so there will be no duplicated keys. ```py from glob import glob for ii in glob("**/*.json", recursive=True): with open(ii) as f: content = f.read() count = 1 while True: if r'"_comment"' not in content: break content = content.replace('"_comment"', '"_comment%d"' % count, 1) count += 1 with open(ii, "w") as f: f.write(content) ``` Signed-off-by: Jinzhe Zeng --- .pre-commit-config.yaml | 2 +- examples/dos/train/input.json | 2 +- examples/dprc/generalized_force/input.json | 12 ++++---- examples/dprc/normal/input.json | 12 ++++---- examples/dprc/pairwise/input.json | 12 ++++---- examples/fparam/train/input.json | 10 +++---- examples/fparam/train/input_aparam.json | 10 +++---- examples/nopbc/mixed/input.json | 18 +++++------ examples/nopbc/train/input.json | 18 +++++------ examples/spin/se_e2_a/input.json | 22 +++++++------- examples/water/dplr/train/dw.json | 24 +++++++-------- examples/water/dplr/train/ener.json | 18 +++++------ examples/water/hybrid/input.json | 22 +++++++------- examples/water/se_atten/input.json | 20 ++++++------- .../water/se_atten_compressible/input.json | 20 ++++++------- .../water/se_atten_dpa1_compat/input.json | 20 ++++++------- examples/water/se_e2_a/input.json | 20 ++++++------- examples/water/se_e2_a_mixed_prec/input.json | 20 ++++++------- examples/water/se_e2_a_tebd/input.json | 20 ++++++------- examples/water/se_e2_r/input.json | 22 +++++++------- examples/water/se_e3/input.json | 26 ++++++++-------- examples/water/zbl/input.json | 20 ++++++------- .../water_multi_task/ener_dipole/input.json | 26 ++++++++-------- .../water_tensor/dipole/dipole_input.json | 22 +++++++------- examples/water_tensor/polar/polar_input.json | 22 +++++++------- examples/zinc_protein/zinc_se_a_mask.json | 20 ++++++------- source/tests/compat_inputs/water_se_a_v0.json | 10 +++---- source/tests/compat_inputs/water_v0.json | 22 +++++++------- source/tests/data_modifier/dipole.json | 18 +++++------ source/tests/finetune/input_finetune.json | 20 ++++++------- source/tests/finetune/input_pretrain.json | 20 ++++++------- source/tests/init_frz_model/input.json | 20 ++++++------- source/tests/model_compression/input.json | 20 ++++++------- source/tests/pairwise_dprc.json | 8 ++--- source/tests/polar_se_a.json | 16 +++++----- source/tests/polar_se_a_tebd.json | 16 +++++----- source/tests/train_dos.json | 2 +- source/tests/water.json | 22 +++++++------- source/tests/water_hybrid.json | 10 +++---- source/tests/water_layer_name.json | 8 ++--- source/tests/water_multi.json | 10 +++---- source/tests/water_se_a.json | 10 +++---- source/tests/water_se_a_afparam.json | 10 +++---- source/tests/water_se_a_aparam.json | 10 +++---- source/tests/water_se_a_ebd.json | 10 +++---- source/tests/water_se_a_fparam.json | 10 +++---- source/tests/water_se_a_srtab.json | 10 +++---- source/tests/water_se_a_type.json | 10 +++---- source/tests/water_se_atten.json | 10 +++---- ...ater_se_atten_compressible_mixed_type.json | 10 +++---- source/tests/water_se_atten_mixed_type.json | 10 +++---- source/tests/water_se_r.json | 10 +++---- source/tests/water_se_t.json | 10 +++---- source/tests/wfc.json | 30 +++++++++---------- source/tests/zinc_se_a_mask.json | 18 +++++------ 55 files changed, 425 insertions(+), 425 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 91e9935143..3554bc489c 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -9,7 +9,7 @@ repos: - id: end-of-file-fixer exclude: "^.+\\.pbtxt$" - id: check-yaml - #- id: check-json + - id: check-json - id: check-added-large-files args: ['--maxkb=1024', '--enforce-all'] # TODO: remove the following after resolved diff --git a/examples/dos/train/input.json b/examples/dos/train/input.json index 3094814055..f2094c18a6 100644 --- a/examples/dos/train/input.json +++ b/examples/dos/train/input.json @@ -69,5 +69,5 @@ "batch_size": 1 } }, - "_comment": "that's all" + "_comment1": "that's all" } diff --git a/examples/dprc/generalized_force/input.json b/examples/dprc/generalized_force/input.json index 01f2a52a6d..5ed387d4f2 100644 --- a/examples/dprc/generalized_force/input.json +++ b/examples/dprc/generalized_force/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "C", @@ -185,7 +185,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment2": "that's all" }, "loss": { @@ -199,7 +199,7 @@ "start_pref_gf": 10, "limit_pref_gf": 100, "numb_generalized_coord": 1, - "_comment": " that's all" + "_comment3": " that's all" }, "training": { @@ -208,15 +208,15 @@ "../data" ], "batch_size": "auto", - "_comment": "that's all" + "_comment4": "that's all" }, "numb_steps": 10000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment5": "that's all" }, - "_comment": "that's all" + "_comment6": "that's all" } diff --git a/examples/dprc/normal/input.json b/examples/dprc/normal/input.json index d35b48d12b..f5c601a6cb 100644 --- a/examples/dprc/normal/input.json +++ b/examples/dprc/normal/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "C", @@ -185,7 +185,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment2": "that's all" }, "loss": { @@ -196,7 +196,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment3": " that's all" }, "training": { @@ -205,15 +205,15 @@ "../data" ], "batch_size": "auto", - "_comment": "that's all" + "_comment4": "that's all" }, "numb_steps": 1000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment5": "that's all" }, - "_comment": "that's all" + "_comment6": "that's all" } diff --git a/examples/dprc/pairwise/input.json b/examples/dprc/pairwise/input.json index 675418f7d5..df27e97c98 100644 --- a/examples/dprc/pairwise/input.json +++ b/examples/dprc/pairwise/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type": "pairwise_dprc", "type_map": [ @@ -153,7 +153,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment2": "that's all" }, "loss": { @@ -164,7 +164,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment3": " that's all" }, "training": { @@ -173,15 +173,15 @@ "../data" ], "batch_size": "auto", - "_comment": "that's all" + "_comment4": "that's all" }, "numb_steps": 1000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment5": "that's all" }, - "_comment": "that's all" + "_comment6": "that's all" } diff --git a/examples/fparam/train/input.json b/examples/fparam/train/input.json index 1659bea1ab..a81051f459 100644 --- a/examples/fparam/train/input.json +++ b/examples/fparam/train/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "data_stat_nbatch": 1, "descriptor": { @@ -47,7 +47,7 @@ "decay_steps": 5000 }, - "_comment": " traing controls", + "_comment2": " traing controls", "training": { "training_data": { "systems": [ @@ -61,8 +61,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, @@ -73,5 +73,5 @@ "profiling_file": "timeline.json" }, - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/examples/fparam/train/input_aparam.json b/examples/fparam/train/input_aparam.json index 3e251f68df..fdc53706b9 100644 --- a/examples/fparam/train/input_aparam.json +++ b/examples/fparam/train/input_aparam.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "data_stat_nbatch": 1, "descriptor": { @@ -47,7 +47,7 @@ "decay_steps": 5000 }, - "_comment": " traing controls", + "_comment2": " traing controls", "training": { "training_data": { "systems": [ @@ -61,8 +61,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, @@ -73,5 +73,5 @@ "profiling_file": "timeline.json" }, - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/examples/nopbc/mixed/input.json b/examples/nopbc/mixed/input.json index b905318b74..0e6fbfef57 100644 --- a/examples/nopbc/mixed/input.json +++ b/examples/nopbc/mixed/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "C", @@ -20,7 +20,7 @@ "axis_neuron": 12, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -31,9 +31,9 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -41,7 +41,7 @@ "decay_steps": 4000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -52,22 +52,22 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { "training_data": { "systems": "../data/", "batch_size": "mixed:4", - "_comment": "that's all" + "_comment7": "that's all" }, "numb_steps": 4000000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment8": "that's all" }, - "_comment": "that's all" + "_comment9": "that's all" } diff --git a/examples/nopbc/train/input.json b/examples/nopbc/train/input.json index 43669ad45c..2c33791d45 100644 --- a/examples/nopbc/train/input.json +++ b/examples/nopbc/train/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "C", @@ -23,7 +23,7 @@ "resnet_dt": false, "axis_neuron": 12, "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -33,9 +33,9 @@ ], "resnet_dt": true, "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -43,7 +43,7 @@ "decay_steps": 4000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -54,22 +54,22 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { "training_data": { "systems": "../data/", "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "numb_steps": 4000000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment8": "that's all" }, - "_comment": "that's all" + "_comment9": "that's all" } diff --git a/examples/spin/se_e2_a/input.json b/examples/spin/se_e2_a/input.json index 09d95a913b..f9e0988163 100644 --- a/examples/spin/se_e2_a/input.json +++ b/examples/spin/se_e2_a/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "Ni", @@ -22,7 +22,7 @@ "axis_neuron": 16, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -33,7 +33,7 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, "spin": { "use_spin": [ @@ -46,9 +46,9 @@ "spin_norm": [ 1.2737 ], - "_comment": " that's all" + "_comment4": " that's all" }, - "_comment": " that's all" + "_comment5": " that's all" }, "learning_rate": { @@ -56,7 +56,7 @@ "decay_steps": 10000, "start_lr": 1.00e-3, "stop_lr": 5.92e-6, - "_comment": " that's all" + "_comment6": " that's all" }, "loss": { @@ -69,7 +69,7 @@ "limit_pref_fm": 10.0, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment7": " that's all" }, "training": { @@ -78,7 +78,7 @@ "../data/data_0/" ], "batch_size": 1, - "_comment": "that's all" + "_comment8": "that's all" }, "validation_data": { "systems": [ @@ -86,15 +86,15 @@ ], "batch_size": 1, "numb_btch": 10, - "_comment": "that's all" + "_comment9": "that's all" }, "numb_steps": 1000000, "seed": 1, "disp_file": "lcurve.out", "disp_freq": 5000, "save_freq": 10000, - "_comment": "that's all" + "_comment10": "that's all" }, - "_comment": "that's all" + "_comment11": "that's all" } diff --git a/examples/water/dplr/train/dw.json b/examples/water/dplr/train/dw.json index b3f5d87f8d..401e6272f5 100644 --- a/examples/water/dplr/train/dw.json +++ b/examples/water/dplr/train/dw.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -22,7 +22,7 @@ "axis_neuron": 8, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "type": "dipole", @@ -37,9 +37,9 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -47,17 +47,17 @@ "start_lr": 0.01, "stop_lr": 1e-7, "decay_steps": 5000, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { "type": "tensor", "pref": 0.0, "pref_atomic": 1.0, - "_comment": " that's all" + "_comment6": " that's all" }, - "_comment": " traing controls", + "_comment7": " traing controls", "training": { "training_data": { "systems": [ @@ -65,22 +65,22 @@ ], "batch_size": "auto", "set_prefix": "set", - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 2000, "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment9": " display and restart", + "_comment10": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 500, "save_ckpt": "model.ckpt", "disp_training": true, "time_training": true, - "_comment": "that's all" + "_comment11": "that's all" }, - "_comment": "that's all" + "_comment12": "that's all" } diff --git a/examples/water/dplr/train/ener.json b/examples/water/dplr/train/ener.json index 3ff59a73b4..7b47bfda55 100644 --- a/examples/water/dplr/train/ener.json +++ b/examples/water/dplr/train/ener.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -22,7 +22,7 @@ "axis_neuron": 8, "precision": "float64", "seed": 3458359619, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -33,7 +33,7 @@ "resnet_dt": true, "precision": "float64", "seed": 108835393, - "_comment": " that's all" + "_comment3": " that's all" }, "modifier": { "type": "dipole_charge", @@ -48,7 +48,7 @@ "ewald_h": 1.00, "ewald_beta": 0.40 }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -56,7 +56,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 1.0e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -67,7 +67,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -76,15 +76,15 @@ "data" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "numb_steps": 2000, "seed": 4266336533, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 500, - "_comment": "that's all" + "_comment8": "that's all" }, - "_comment": "that's all" + "_comment9": "that's all" } diff --git a/examples/water/hybrid/input.json b/examples/water/hybrid/input.json index 7bf6bdee0d..2315d26444 100644 --- a/examples/water/hybrid/input.json +++ b/examples/water/hybrid/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -25,7 +25,7 @@ "axis_neuron": 4, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, { "type": "se_e2_r", @@ -43,7 +43,7 @@ "resnet_dt": false, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" } ] }, @@ -55,9 +55,9 @@ ], "resnet_dt": true, "seed": 1, - "_comment": " that's all" + "_comment4": " that's all" }, - "_comment": " that's all" + "_comment5": " that's all" }, "learning_rate": { @@ -65,7 +65,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment6": "that's all" }, "loss": { @@ -76,7 +76,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment7": " that's all" }, "training": { @@ -87,7 +87,7 @@ "../data/data_2/" ], "batch_size": "auto", - "_comment": "that's all" + "_comment8": "that's all" }, "validation_data": { "systems": [ @@ -95,15 +95,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment9": "that's all" }, "numb_steps": 1000000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment10": "that's all" }, - "_comment": "that's all" + "_comment11": "that's all" } diff --git a/examples/water/se_atten/input.json b/examples/water/se_atten/input.json index fc29807666..b4b8748451 100644 --- a/examples/water/se_atten/input.json +++ b/examples/water/se_atten/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -24,7 +24,7 @@ "attn_dotr": true, "attn_mask": false, "precision": "float64", - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -35,9 +35,9 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -45,7 +45,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -56,7 +56,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -67,7 +67,7 @@ "../data/data_2/" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -75,15 +75,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 1000000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/examples/water/se_atten_compressible/input.json b/examples/water/se_atten_compressible/input.json index b98b622bca..8719ca02be 100644 --- a/examples/water/se_atten_compressible/input.json +++ b/examples/water/se_atten_compressible/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -24,7 +24,7 @@ "attn_dotr": true, "attn_mask": false, "precision": "float64", - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -35,9 +35,9 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -45,7 +45,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -56,7 +56,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -67,7 +67,7 @@ "../data/data_2/" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -75,15 +75,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 1000000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/examples/water/se_atten_dpa1_compat/input.json b/examples/water/se_atten_dpa1_compat/input.json index 8bd24df258..90c597e586 100644 --- a/examples/water/se_atten_dpa1_compat/input.json +++ b/examples/water/se_atten_dpa1_compat/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -24,7 +24,7 @@ "attn_dotr": true, "attn_mask": false, "precision": "float64", - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -35,9 +35,9 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -45,7 +45,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -56,7 +56,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -67,7 +67,7 @@ "../data/data_2/" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -75,15 +75,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 1000000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/examples/water/se_e2_a/input.json b/examples/water/se_e2_a/input.json index 42200f1162..46c38ba834 100644 --- a/examples/water/se_e2_a/input.json +++ b/examples/water/se_e2_a/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -22,7 +22,7 @@ "axis_neuron": 16, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -33,9 +33,9 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -43,7 +43,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -54,7 +54,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -65,7 +65,7 @@ "../data/data_2/" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -73,15 +73,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 1000000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/examples/water/se_e2_a_mixed_prec/input.json b/examples/water/se_e2_a_mixed_prec/input.json index e7ded27b76..0382b80b30 100644 --- a/examples/water/se_e2_a_mixed_prec/input.json +++ b/examples/water/se_e2_a_mixed_prec/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -21,7 +21,7 @@ "resnet_dt": false, "axis_neuron": 16, "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -31,9 +31,9 @@ ], "resnet_dt": true, "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -41,7 +41,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -52,7 +52,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -63,7 +63,7 @@ "../data/data_2/" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -71,7 +71,7 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment8": "that's all" }, "mixed_precision": { "compute_prec": "float16", @@ -82,8 +82,8 @@ "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/examples/water/se_e2_a_tebd/input.json b/examples/water/se_e2_a_tebd/input.json index 0d7e1a6a3e..101c1a7a4f 100644 --- a/examples/water/se_e2_a_tebd/input.json +++ b/examples/water/se_e2_a_tebd/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -33,7 +33,7 @@ "type_one_side": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -44,9 +44,9 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -54,7 +54,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -65,7 +65,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -76,7 +76,7 @@ "../data/data_2/" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -84,15 +84,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 1000000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/examples/water/se_e2_r/input.json b/examples/water/se_e2_r/input.json index 41cccb4073..7fdd1835c6 100644 --- a/examples/water/se_e2_r/input.json +++ b/examples/water/se_e2_r/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -21,7 +21,7 @@ "resnet_dt": false, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -32,9 +32,9 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": "that's all" + "_comment3": "that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -42,7 +42,7 @@ "decay_steps": 5000, "start_lr": 0.005, "stop_lr": 3.51e-8, - "_comment": " that's all" + "_comment5": " that's all" }, "loss": { @@ -52,10 +52,10 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, - "_comment": " traing controls", + "_comment7": " traing controls", "training": { "training_data": { "systems": [ @@ -64,7 +64,7 @@ "../data/data_2/" ], "batch_size": "auto", - "_comment": "that's all" + "_comment8": "that's all" }, "validation_data": { "systems": [ @@ -72,15 +72,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment9": "that's all" }, "numb_steps": 1000000, "seed": 1, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment10": "that's all" }, - "_comment": "that's all" + "_comment11": "that's all" } diff --git a/examples/water/se_e3/input.json b/examples/water/se_e3/input.json index d96b07820d..df8dacfe9c 100644 --- a/examples/water/se_e3/input.json +++ b/examples/water/se_e3/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -18,7 +18,7 @@ "resnet_dt": false, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -29,9 +29,9 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -39,7 +39,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -49,10 +49,10 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, - "_comment": " traing controls", + "_comment7": " traing controls", "training": { "training_data": { "systems": [ @@ -61,7 +61,7 @@ "../data/data_2/" ], "batch_size": "auto", - "_comment": "that's all" + "_comment8": "that's all" }, "validation_data": { "systems": [ @@ -69,13 +69,13 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment9": "that's all" }, "numb_steps": 1000000, "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment10": " display and restart", + "_comment11": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 10, "save_freq": 1000, @@ -84,8 +84,8 @@ "time_training": true, "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment12": "that's all" }, - "_comment": "that's all" + "_comment13": "that's all" } diff --git a/examples/water/zbl/input.json b/examples/water/zbl/input.json index ceb00b448c..180a6cc8b5 100644 --- a/examples/water/zbl/input.json +++ b/examples/water/zbl/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "use_srtab": "H2O_tab_potential.txt", "smin_alpha": 0.1, @@ -26,7 +26,7 @@ "axis_neuron": 16, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -37,9 +37,9 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -47,7 +47,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -58,7 +58,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -69,7 +69,7 @@ "../data/data_2/" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -77,15 +77,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 1000000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/examples/water_multi_task/ener_dipole/input.json b/examples/water_multi_task/ener_dipole/input.json index c2aea23e13..9d00adac2e 100644 --- a/examples/water_multi_task/ener_dipole/input.json +++ b/examples/water_multi_task/ener_dipole/input.json @@ -1,5 +1,5 @@ { - "_comment": "that's all", + "_comment1": "that's all", "model": { "type_map": [ "O", @@ -22,7 +22,7 @@ "axis_neuron": 16, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net_dict": { "water_dipole": { @@ -38,7 +38,7 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, "water_ener": { "neuron": [ @@ -49,24 +49,24 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment4": " that's all" } }, - "_comment": " that's all" + "_comment5": " that's all" }, "learning_rate": { "type": "exp", "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-08, - "_comment": "that's all" + "_comment6": "that's all" }, "loss_dict": { "water_dipole": { "type": "tensor", "pref": 1.0, "pref_atomic": 1.0, - "_comment": " that's all" + "_comment7": " that's all" }, "water_ener": { "type": "ener", @@ -76,7 +76,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment8": " that's all" } }, "training": { @@ -88,7 +88,7 @@ "../../water_tensor/dipole/training_data/global_system" ], "batch_size": "auto", - "_comment": "that's all" + "_comment9": "that's all" }, "validation_data": { "systems": [ @@ -97,7 +97,7 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment10": "that's all" } }, "water_ener": { @@ -108,7 +108,7 @@ "../../water/data/data_2/" ], "batch_size": "auto", - "_comment": "that's all" + "_comment11": "that's all" }, "validation_data": { "systems": [ @@ -116,7 +116,7 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment12": "that's all" } } }, @@ -129,6 +129,6 @@ "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment13": "that's all" } } diff --git a/examples/water_tensor/dipole/dipole_input.json b/examples/water_tensor/dipole/dipole_input.json index f849279232..b42b9b8465 100644 --- a/examples/water_tensor/dipole/dipole_input.json +++ b/examples/water_tensor/dipole/dipole_input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -22,7 +22,7 @@ "axis_neuron": 6, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "type": "dipole", @@ -37,23 +37,23 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { "type": "exp", "start_lr": 0.01, "decay_steps": 5000, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { "type": "tensor", "pref": 1.0, "pref_atomic": 1.0, - "_comment": " that's all" + "_comment6": " that's all" }, - "_comment": " traing controls", + "_comment7": " traing controls", "training": { "training_data": { "systems": [ @@ -61,7 +61,7 @@ "./training_data/global_system" ], "batch_size": "auto", - "_comment": "that's all" + "_comment8": "that's all" }, "validation_data": { "systems": [ @@ -70,14 +70,14 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment9": "that's all" }, "numb_steps": 2000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment10": "that's all" }, - "_comment": "that's all" + "_comment11": "that's all" } diff --git a/examples/water_tensor/polar/polar_input.json b/examples/water_tensor/polar/polar_input.json index 4a031f24c4..ca53182e79 100644 --- a/examples/water_tensor/polar/polar_input.json +++ b/examples/water_tensor/polar/polar_input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -23,7 +23,7 @@ "axis_neuron": 16, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "type": "polar", @@ -39,9 +39,9 @@ "resnet_dt": true, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -49,16 +49,16 @@ "decay_steps": 5000, "start_lr": 0.01, "stop_lr": 3.51e-7, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { "type": "tensor", "pref_atomic": 1.0, "pref": 1.0, - "_comment": "that's all" + "_comment6": "that's all" }, - "_comment": " traing controls", + "_comment7": " traing controls", "training": { "training_data": { "systems": [ @@ -66,7 +66,7 @@ "./training_data/global_system" ], "batch_size": "auto", - "_comment": "that's all" + "_comment8": "that's all" }, "validation_data": { "systems": [ @@ -75,15 +75,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment9": "that's all" }, "numb_steps": 2000, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, "save_freq": 1000, - "_comment": "that's all" + "_comment10": "that's all" }, - "_comment": "that's all" + "_comment11": "that's all" } diff --git a/examples/zinc_protein/zinc_se_a_mask.json b/examples/zinc_protein/zinc_se_a_mask.json index 013c24a239..b23987cf5d 100644 --- a/examples/zinc_protein/zinc_se_a_mask.json +++ b/examples/zinc_protein/zinc_se_a_mask.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "C", @@ -29,7 +29,7 @@ "axis_neuron": 16, "precision": "float64", "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -42,9 +42,9 @@ "seed": 1, "numb_aparam": 1, "use_aparam_as_mask": true, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -52,7 +52,7 @@ "decay_steps": 20000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -63,7 +63,7 @@ "limit_pref_f": 0.0, "start_pref_pf": 1.0, "limit_pref_pf": 1.0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { "training_data": { @@ -71,14 +71,14 @@ "example/zinc_protein/train_data_dp_mask/" ], "batch_size": 2, - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ "example/zinc_protein/val_data_dp_mask/" ], "batch_size": 2, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 1, "seed": 10, @@ -87,7 +87,7 @@ "tensorboard": true, "tensorboard_log_dir": "log4tensorboard", "tensorboard_freq": 100, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/source/tests/compat_inputs/water_se_a_v0.json b/source/tests/compat_inputs/water_se_a_v0.json index e187b54eca..be313266e2 100644 --- a/source/tests/compat_inputs/water_se_a_v0.json +++ b/source/tests/compat_inputs/water_se_a_v0.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "use_smooth": true, "sel_a": [ 46, @@ -23,7 +23,7 @@ "coord_norm": true, "type_fitting_net": false, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "../data/" ], @@ -45,8 +45,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 10, @@ -57,5 +57,5 @@ "profiling": true, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/compat_inputs/water_v0.json b/source/tests/compat_inputs/water_v0.json index 1ed580a2ae..385363ce80 100644 --- a/source/tests/compat_inputs/water_v0.json +++ b/source/tests/compat_inputs/water_v0.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "use_smooth": false, "sel_a": [ 16, @@ -24,12 +24,12 @@ 1, 0 ], - "_comment": " default rule: []", - "_comment": " user defined rule: for each type provides two axes, ", - "_comment": " for each axis: (a_or_r, type, idx)", - "_comment": " if type < 0, exclude type -(type+1)", - "_comment": " for water (O:0, H:1) it can be", - "_comment": " [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0]", + "_comment2": " default rule: []", + "_comment3": " user defined rule: for each type provides two axes, ", + "_comment4": " for each axis: (a_or_r, type, idx)", + "_comment5": " if type < 0, exclude type -(type+1)", + "_comment6": " for water (O:0, H:1) it can be", + "_comment7": " [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0]", "fitting_neuron": [ 240, 120, @@ -38,7 +38,7 @@ 10 ], - "_comment": " traing controls", + "_comment8": " traing controls", "systems": [ "../data/" ], @@ -60,8 +60,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment9": " display and restart", + "_comment10": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 10, @@ -70,5 +70,5 @@ "disp_training": true, "time_training": true, - "_comment": "that's all" + "_comment11": "that's all" } diff --git a/source/tests/data_modifier/dipole.json b/source/tests/data_modifier/dipole.json index 262b29b60a..ac9cec0570 100644 --- a/source/tests/data_modifier/dipole.json +++ b/source/tests/data_modifier/dipole.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -35,7 +35,7 @@ "resnet_dt": true, "seed": 1 }, - "_comment": " that's all" + "_comment2": " that's all" }, "learning_rate": { @@ -43,17 +43,17 @@ "start_lr": 0.01, "stop_lr": 1e-8, "decay_steps": 5000, - "_comment": "that's all" + "_comment3": "that's all" }, "loss": { "type": "tensor", "pref": 1.0, "pref_atomic": 1.0, - "_comment": " that's all" + "_comment4": " that's all" }, - "_comment": " traing controls", + "_comment5": " traing controls", "training": { "systems": [ "data_modifier/sys_10" @@ -64,8 +64,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment6": " display and restart", + "_comment7": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 5, @@ -74,8 +74,8 @@ "load_ckpt": "model.ckpt", "disp_training": true, "time_training": true, - "_comment": "that's all" + "_comment8": "that's all" }, - "_comment": "that's all" + "_comment9": "that's all" } diff --git a/source/tests/finetune/input_finetune.json b/source/tests/finetune/input_finetune.json index 0b51b5c4d5..daf8be4dda 100644 --- a/source/tests/finetune/input_finetune.json +++ b/source/tests/finetune/input_finetune.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_embedding": { "trainable": false @@ -9,12 +9,12 @@ "H" ], "descriptor": { - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -22,7 +22,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -33,7 +33,7 @@ "limit_pref_f": 1, "start_pref_v": 1, "limit_pref_v": 1, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -42,7 +42,7 @@ "finetune/data" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -50,15 +50,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 0, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 1, "save_freq": 1, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/source/tests/finetune/input_pretrain.json b/source/tests/finetune/input_pretrain.json index 1b1f50752b..58fd8b120c 100644 --- a/source/tests/finetune/input_pretrain.json +++ b/source/tests/finetune/input_pretrain.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "H", @@ -24,7 +24,7 @@ "attn_dotr": true, "attn_mask": false, "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -34,9 +34,9 @@ ], "resnet_dt": true, "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -44,7 +44,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -55,7 +55,7 @@ "limit_pref_f": 1, "start_pref_v": 1, "limit_pref_v": 1, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -64,7 +64,7 @@ "finetune/data" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -72,15 +72,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 1, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 1, "save_freq": 1, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/source/tests/init_frz_model/input.json b/source/tests/init_frz_model/input.json index 7461b8e7c4..bab608680f 100644 --- a/source/tests/init_frz_model/input.json +++ b/source/tests/init_frz_model/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -21,7 +21,7 @@ "resnet_dt": false, "axis_neuron": 16, "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -31,9 +31,9 @@ ], "resnet_dt": true, "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -41,7 +41,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -52,7 +52,7 @@ "limit_pref_f": 1, "start_pref_v": 1, "limit_pref_v": 1, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -61,7 +61,7 @@ "init_frz_model/data" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -69,15 +69,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 1, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 1, "save_freq": 1, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/source/tests/model_compression/input.json b/source/tests/model_compression/input.json index 2b3c2af542..be64bfb2cf 100644 --- a/source/tests/model_compression/input.json +++ b/source/tests/model_compression/input.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -21,7 +21,7 @@ "resnet_dt": false, "axis_neuron": 16, "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -31,9 +31,9 @@ ], "resnet_dt": true, "seed": 1, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { @@ -41,7 +41,7 @@ "decay_steps": 5000, "start_lr": 0.001, "stop_lr": 3.51e-8, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { @@ -52,7 +52,7 @@ "limit_pref_f": 1, "start_pref_v": 0, "limit_pref_v": 0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { @@ -61,7 +61,7 @@ "model_compression/data" ], "batch_size": "auto", - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -69,15 +69,15 @@ ], "batch_size": 1, "numb_btch": 3, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 1, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 1, "save_freq": 1, - "_comment": "that's all" + "_comment9": "that's all" }, - "_comment": "that's all" + "_comment10": "that's all" } diff --git a/source/tests/pairwise_dprc.json b/source/tests/pairwise_dprc.json index 60fb75e775..6076424249 100644 --- a/source/tests/pairwise_dprc.json +++ b/source/tests/pairwise_dprc.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type": "pairwise_dprc", "type_map": [ @@ -160,8 +160,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment2": " display and restart", + "_comment3": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -173,5 +173,5 @@ "profiling_file": "timeline.json" }, - "_comment": "that's all" + "_comment4": "that's all" } diff --git a/source/tests/polar_se_a.json b/source/tests/polar_se_a.json index 9830ffd684..624113c340 100644 --- a/source/tests/polar_se_a.json +++ b/source/tests/polar_se_a.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type": "polar", "type_map": [ @@ -37,7 +37,7 @@ "resnet_dt": true, "seed": 1 }, - "_comment": " that's all" + "_comment2": " that's all" }, "learning_rate": { @@ -45,17 +45,17 @@ "start_lr": 0.001, "decay_steps": 5000, "decay_rate": 0.95, - "_comment": "that's all" + "_comment3": "that's all" }, "loss": { "type": "tensor", "pref": 1.0, "pref_atomic": 1.0, - "_comment": "that's all" + "_comment4": "that's all" }, - "_comment": " traing controls", + "_comment5": " traing controls", "systems": [ "system" ], @@ -67,8 +67,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment6": " display and restart", + "_comment7": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 10, @@ -78,5 +78,5 @@ "disp_training": true, "time_training": true, - "_comment": "that's all" + "_comment8": "that's all" } diff --git a/source/tests/polar_se_a_tebd.json b/source/tests/polar_se_a_tebd.json index 56e3ed31aa..6bb548a590 100644 --- a/source/tests/polar_se_a_tebd.json +++ b/source/tests/polar_se_a_tebd.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type": "polar", "type_map": [ @@ -46,7 +46,7 @@ "resnet_dt": true, "seed": 1 }, - "_comment": " that's all" + "_comment2": " that's all" }, "learning_rate": { @@ -54,17 +54,17 @@ "start_lr": 0.001, "decay_steps": 5000, "decay_rate": 0.95, - "_comment": "that's all" + "_comment3": "that's all" }, "loss": { "type": "tensor", "pref": 1.0, "pref_atomic": 1.0, - "_comment": "that's all" + "_comment4": "that's all" }, - "_comment": " traing controls", + "_comment5": " traing controls", "systems": [ "system" ], @@ -76,8 +76,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment6": " display and restart", + "_comment7": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 10, @@ -87,5 +87,5 @@ "disp_training": true, "time_training": true, - "_comment": "that's all" + "_comment8": "that's all" } diff --git a/source/tests/train_dos.json b/source/tests/train_dos.json index cab1e6e452..d08fbd90e1 100644 --- a/source/tests/train_dos.json +++ b/source/tests/train_dos.json @@ -68,5 +68,5 @@ "profiling_file": "timeline.json" }, - "_comment": "that's all" + "_comment1": "that's all" } diff --git a/source/tests/water.json b/source/tests/water.json index 32522776a4..6b61ce98ae 100644 --- a/source/tests/water.json +++ b/source/tests/water.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "descriptor": { "type": "loc_frame", @@ -26,12 +26,12 @@ 1, 0 ], - "_comment": " default rule: []", - "_comment": " user defined rule: for each type provides two axes, ", - "_comment": " for each axis: (a_or_r, type, idx)", - "_comment": " if type < 0, exclude type -(type+1)", - "_comment": " for water (O:0, H:1) it can be", - "_comment": " [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0]" + "_comment2": " default rule: []", + "_comment3": " user defined rule: for each type provides two axes, ", + "_comment4": " for each axis: (a_or_r, type, idx)", + "_comment5": " if type < 0, exclude type -(type+1)", + "_comment6": " for water (O:0, H:1) it can be", + "_comment7": " [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0]" }, "fitting_net": { "neuron": [ @@ -45,7 +45,7 @@ } }, - "_comment": " traing controls", + "_comment8": " traing controls", "systems": [ "system" ], @@ -65,8 +65,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment9": " display and restart", + "_comment10": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -76,5 +76,5 @@ "disp_training": true, "time_training": true, - "_comment": "that's all" + "_comment11": "that's all" } diff --git a/source/tests/water_hybrid.json b/source/tests/water_hybrid.json index cea2321f57..4e813beec1 100644 --- a/source/tests/water_hybrid.json +++ b/source/tests/water_hybrid.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -66,7 +66,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system" ], @@ -86,8 +86,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -99,5 +99,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_layer_name.json b/source/tests/water_layer_name.json index 67ea10d1bd..caa953c903 100644 --- a/source/tests/water_layer_name.json +++ b/source/tests/water_layer_name.json @@ -1,5 +1,5 @@ { - "_comment": "layer_name", + "_comment1": "layer_name", "model": { "descriptor": { "type": "se_a", @@ -58,7 +58,7 @@ "start_lr": 0.001, "decay_steps": 5000, "decay_rate": 0.95, - "_comment": "that's all" + "_comment2": "that's all" }, "loss_dict": { @@ -82,7 +82,7 @@ } }, - "_comment": " traing controls", + "_comment3": " traing controls", "systems": [ "system" ], @@ -102,5 +102,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment4": "that's all" } diff --git a/source/tests/water_multi.json b/source/tests/water_multi.json index e74b724157..2ccbaa9384 100644 --- a/source/tests/water_multi.json +++ b/source/tests/water_multi.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "descriptor": { "type": "se_a", @@ -52,14 +52,14 @@ "start_lr": 0.001, "decay_steps": 5000, "decay_rate": 0.95, - "_comment": "that's all" + "_comment2": "that's all" }, "water_dipole": { "type": "exp", "start_lr": 0.001, "decay_steps": 5000, "decay_rate": 0.95, - "_comment": "that's all" + "_comment3": "that's all" } }, @@ -80,7 +80,7 @@ } }, - "_comment": " traing controls", + "_comment4": " traing controls", "systems": [ "system" ], @@ -100,5 +100,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_a.json b/source/tests/water_se_a.json index 4cc9e3c21d..e864d85f6b 100644 --- a/source/tests/water_se_a.json +++ b/source/tests/water_se_a.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "descriptor": { "type": "se_a", @@ -29,7 +29,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system" ], @@ -49,8 +49,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -62,5 +62,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_a_afparam.json b/source/tests/water_se_a_afparam.json index fa4ab39231..6504643b0c 100644 --- a/source/tests/water_se_a_afparam.json +++ b/source/tests/water_se_a_afparam.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "descriptor": { "type": "se_a", @@ -31,7 +31,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system" ], @@ -51,8 +51,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -64,5 +64,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_a_aparam.json b/source/tests/water_se_a_aparam.json index d1a453e129..4a0c478de5 100644 --- a/source/tests/water_se_a_aparam.json +++ b/source/tests/water_se_a_aparam.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "descriptor": { "type": "se_a", @@ -30,7 +30,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system" ], @@ -50,8 +50,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -63,5 +63,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_a_ebd.json b/source/tests/water_se_a_ebd.json index 528786c4ef..3ce0653d28 100644 --- a/source/tests/water_se_a_ebd.json +++ b/source/tests/water_se_a_ebd.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "descriptor": { "type": "se_a_ebd", @@ -28,7 +28,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system" ], @@ -48,8 +48,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -61,5 +61,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_a_fparam.json b/source/tests/water_se_a_fparam.json index 48cefcfc86..fff46098b8 100644 --- a/source/tests/water_se_a_fparam.json +++ b/source/tests/water_se_a_fparam.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "descriptor": { "type": "se_a", @@ -30,7 +30,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system" ], @@ -50,8 +50,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -63,5 +63,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_a_srtab.json b/source/tests/water_se_a_srtab.json index 962659d9f0..dda7f52dbf 100644 --- a/source/tests/water_se_a_srtab.json +++ b/source/tests/water_se_a_srtab.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "use_srtab": "tab.xvg", "smin_alpha": 0.3, @@ -33,7 +33,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system" ], @@ -53,8 +53,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -66,5 +66,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_a_type.json b/source/tests/water_se_a_type.json index e764b22d0f..9f5e4e7a51 100644 --- a/source/tests/water_se_a_type.json +++ b/source/tests/water_se_a_type.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_embedding": { "neuron": [ @@ -39,7 +39,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system" ], @@ -59,8 +59,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -72,5 +72,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_atten.json b/source/tests/water_se_atten.json index 2b46f06b6a..c8799bf254 100644 --- a/source/tests/water_se_atten.json +++ b/source/tests/water_se_atten.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "O", @@ -42,7 +42,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system" ], @@ -62,8 +62,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -75,5 +75,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_atten_compressible_mixed_type.json b/source/tests/water_se_atten_compressible_mixed_type.json index 04c84e3160..fbf723d10a 100644 --- a/source/tests/water_se_atten_compressible_mixed_type.json +++ b/source/tests/water_se_atten_compressible_mixed_type.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "foo", @@ -43,7 +43,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system_mixed_type" ], @@ -63,8 +63,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -76,5 +76,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_atten_mixed_type.json b/source/tests/water_se_atten_mixed_type.json index 67ab8e782d..8edabb394a 100644 --- a/source/tests/water_se_atten_mixed_type.json +++ b/source/tests/water_se_atten_mixed_type.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type_map": [ "foo", @@ -42,7 +42,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system_mixed_type" ], @@ -62,8 +62,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -75,5 +75,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_r.json b/source/tests/water_se_r.json index 37c0239b36..eb12f359cc 100644 --- a/source/tests/water_se_r.json +++ b/source/tests/water_se_r.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "descriptor": { "type": "se_r", @@ -28,7 +28,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system" ], @@ -48,8 +48,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -61,5 +61,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/water_se_t.json b/source/tests/water_se_t.json index e7d1b3e486..7ce666e4aa 100644 --- a/source/tests/water_se_t.json +++ b/source/tests/water_se_t.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "descriptor": { "type": "se_3be", @@ -28,7 +28,7 @@ } }, - "_comment": " traing controls", + "_comment2": " traing controls", "systems": [ "system" ], @@ -48,8 +48,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment3": " display and restart", + "_comment4": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 1, @@ -61,5 +61,5 @@ "profiling": false, "profiling_file": "timeline.json", - "_comment": "that's all" + "_comment5": "that's all" } diff --git a/source/tests/wfc.json b/source/tests/wfc.json index b1cb832a33..b2c98ab136 100644 --- a/source/tests/wfc.json +++ b/source/tests/wfc.json @@ -1,5 +1,5 @@ { - "_comment": " model parameters", + "_comment1": " model parameters", "model": { "type": "polar", "type_map": [ @@ -31,13 +31,13 @@ 1, 0 ], - "_comment": " default rule: []", - "_comment": " user defined rule: for each type provides two axes, ", - "_comment": " for each axis: (a_or_r, type, idx)", - "_comment": " if type < 0, exclude type -(type+1)", - "_comment": " for water (O:0, H:1) it can be", - "_comment": " [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0]", - "_comment": " that's all" + "_comment2": " default rule: []", + "_comment3": " user defined rule: for each type provides two axes, ", + "_comment4": " for each axis: (a_or_r, type, idx)", + "_comment5": " if type < 0, exclude type -(type+1)", + "_comment6": " for water (O:0, H:1) it can be", + "_comment7": " [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0]", + "_comment8": " that's all" }, "fitting_net": { "type": "wfc", @@ -52,9 +52,9 @@ ], "resnet_dt": true, "seed": 1, - "_comment": " that's all" + "_comment9": " that's all" }, - "_comment": " that's all" + "_comment10": " that's all" }, "learning_rate": { @@ -62,10 +62,10 @@ "start_lr": 0.001, "decay_steps": 5000, "decay_rate": 0.95, - "_comment": "that's all" + "_comment11": "that's all" }, - "_comment": " traing controls", + "_comment12": " traing controls", "systems": [ "system" ], @@ -77,8 +77,8 @@ "seed": 1, - "_comment": " display and restart", - "_comment": " frequencies counted in batch", + "_comment13": " display and restart", + "_comment14": " frequencies counted in batch", "disp_file": "lcurve.out", "disp_freq": 100, "numb_test": 10, @@ -88,5 +88,5 @@ "disp_training": true, "time_training": true, - "_comment": "that's all" + "_comment15": "that's all" } diff --git a/source/tests/zinc_se_a_mask.json b/source/tests/zinc_se_a_mask.json index 66aa85b637..bf8c3760c4 100644 --- a/source/tests/zinc_se_a_mask.json +++ b/source/tests/zinc_se_a_mask.json @@ -1,5 +1,5 @@ { - "_comment": "that's all", + "_comment1": "that's all", "model": { "type_map": [ "C", @@ -20,7 +20,7 @@ "resnet_dt": true, "axis_neuron": 2, "seed": 1, - "_comment": " that's all" + "_comment2": " that's all" }, "fitting_net": { "neuron": [ @@ -32,16 +32,16 @@ "seed": 1, "numb_aparam": 1, "use_aparam_as_mask": true, - "_comment": " that's all" + "_comment3": " that's all" }, - "_comment": " that's all" + "_comment4": " that's all" }, "learning_rate": { "type": "exp", "decay_steps": 20000, "start_lr": 0.001, "stop_lr": 3.51e-08, - "_comment": "that's all" + "_comment5": "that's all" }, "loss": { "type": "ener", @@ -51,13 +51,13 @@ "limit_pref_f": 0.0, "start_pref_pf": 1.0, "limit_pref_pf": 1.0, - "_comment": " that's all" + "_comment6": " that's all" }, "training": { "training_data": { "systems": "source/tests/data_dp_mask/", "batch_size": 4, - "_comment": "that's all" + "_comment7": "that's all" }, "validation_data": { "systems": [ @@ -65,13 +65,13 @@ ], "batch_size": 4, "numb_btch": 1, - "_comment": "that's all" + "_comment8": "that's all" }, "numb_steps": 1, "seed": 10, "tensorboard": true, "tensorboard_log_dir": "log4tensorboard", "tensorboard_freq": 100, - "_comment": "that's all" + "_comment9": "that's all" } } From 787e2d33035919d22e7ec45fa44c849de06747c3 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 31 Aug 2023 01:40:15 -0400 Subject: [PATCH 13/15] Use `module.__path__[0]` instead of `module.__file__` (#2769) Fix #2751. If `__init__.py` does not exist, `module.__file__` is `None` (it is expected to give the path to `__init__.py`). In this case, `module.__path__[0]` will give the directory path. Signed-off-by: Jinzhe Zeng --- deepmd/env.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/env.py b/deepmd/env.py index 8dd8739fac..615e89f3ac 100644 --- a/deepmd/env.py +++ b/deepmd/env.py @@ -48,7 +48,7 @@ def dlopen_library(module: str, filename: str): except ModuleNotFoundError: pass else: - libs = sorted(Path(m.__file__).parent.glob(filename)) + libs = sorted(Path(m.__path__[0]).glob(filename)) # hope that there is only one version installed... if len(libs): ctypes.CDLL(str(libs[0].absolute())) From a397f0cadf79dc39db91a10e2c4195468211fcf1 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 31 Aug 2023 13:40:39 +0800 Subject: [PATCH 14/15] [pre-commit.ci] pre-commit autoupdate (#2766) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.0.285 β†’ v0.0.286](https://github.com/astral-sh/ruff-pre-commit/compare/v0.0.285...v0.0.286) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .pre-commit-config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 3554bc489c..169ac19885 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -33,7 +33,7 @@ repos: files: \.py$ - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.0.285 + rev: v0.0.286 hooks: - id: ruff args: ["--fix"] From 835d6e5f3e0ac9b8fdf146a591248876af0f0459 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 31 Aug 2023 13:58:00 +0800 Subject: [PATCH 15/15] Change the smooth method in se_atten descriptor (#2755) This PR edits the smooth method of se_atten descriptor when using stripped type embedding: 1. Change the structure in stripped type embedding and compression ops. 2. Add smooth factor on the network output of type embedding. 3. Add a new descriptor se_atten_v2 to include these changes while keeping se_atten in old behaviors. --------- Co-authored-by: nahso Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- README.md | 1 + deepmd/descriptor/__init__.py | 4 + deepmd/descriptor/se_atten.py | 52 +++- deepmd/descriptor/se_atten_v2.py | 115 +++++++++ deepmd/entrypoints/train.py | 15 +- deepmd/utils/argcheck.py | 55 +++- deepmd/utils/finetune.py | 5 +- doc/credits.rst | 2 +- doc/freeze/compress.md | 2 +- doc/model/dprc.md | 6 +- doc/model/index.md | 1 + doc/model/train-se-atten.md | 10 + doc/train/multi-task-training.md | 1 + examples/dprc/generalized_force/input.json | 3 +- examples/dprc/normal/input.json | 3 +- examples/dprc/pairwise/input.json | 6 +- examples/water/se_atten/input.json | 3 +- .../water/se_atten_compressible/input.json | 3 +- source/lib/src/cuda/tabulate.cu | 6 +- source/lib/src/rocm/tabulate.hip.cu | 6 +- source/lib/src/tabulate.cc | 6 +- source/lib/tests/test_tabulate_se_a.cc | 74 +++--- source/tests/pairwise_dprc.json | 6 +- source/tests/test_data_large_batch.py | 168 ++++++------ source/tests/test_descrpt_se_atten.py | 240 +++++++++--------- .../tests/test_model_compression_se_atten.py | 87 +++---- source/tests/test_model_se_atten.py | 112 ++++---- 27 files changed, 596 insertions(+), 396 deletions(-) create mode 100644 deepmd/descriptor/se_atten_v2.py diff --git a/README.md b/README.md index 0d212455fd..76f5c9d3bb 100644 --- a/README.md +++ b/README.md @@ -102,6 +102,7 @@ A full [document](doc/train/train-input-auto.rst) on options in the training inp - [Descriptor `"se_e2_r"`](doc/model/train-se-e2-r.md) - [Descriptor `"se_e3"`](doc/model/train-se-e3.md) - [Descriptor `"se_atten"`](doc/model/train-se-atten.md) + - [Descriptor `"se_atten_v2"`](doc/model/train-se-atten.md#descriptor-se_atten_v2) - [Descriptor `"hybrid"`](doc/model/train-hybrid.md) - [Descriptor `sel`](doc/model/sel.md) - [Fit energy](doc/model/train-energy.md) diff --git a/deepmd/descriptor/__init__.py b/deepmd/descriptor/__init__.py index 4d57ac1b6b..ab726d95c8 100644 --- a/deepmd/descriptor/__init__.py +++ b/deepmd/descriptor/__init__.py @@ -24,6 +24,9 @@ from .se_atten import ( DescrptSeAtten, ) +from .se_atten_v2 import ( + DescrptSeAttenV2, +) from .se_r import ( DescrptSeR, ) @@ -41,6 +44,7 @@ "DescrptSeAEfLower", "DescrptSeAMask", "DescrptSeAtten", + "DescrptSeAttenV2", "DescrptSeR", "DescrptSeT", ] diff --git a/deepmd/descriptor/se_atten.py b/deepmd/descriptor/se_atten.py index 64acd769dd..12558c45c4 100644 --- a/deepmd/descriptor/se_atten.py +++ b/deepmd/descriptor/se_atten.py @@ -108,6 +108,13 @@ class DescrptSeAtten(DescrptSeA): Whether to mask the diagonal in the attention weights. multi_task If the model has multi fitting nets to train. + stripped_type_embedding + Whether to strip the type embedding into a separated embedding network. + Default value will be True in `se_atten_v2` descriptor. + smooth_type_embdding + When using stripped type embedding, whether to dot smooth factor on the network output of type embedding + to keep the network smooth, instead of setting `set_davg_zero` to be True. + Default value will be True in `se_atten_v2` descriptor. """ def __init__( @@ -133,9 +140,10 @@ def __init__( attn_mask: bool = False, multi_task: bool = False, stripped_type_embedding: bool = False, + smooth_type_embdding: bool = False, **kwargs, ) -> None: - if not set_davg_zero: + if not set_davg_zero and not (stripped_type_embedding and smooth_type_embdding): warnings.warn( "Set 'set_davg_zero' False in descriptor 'se_atten' " "may cause unexpected incontinuity during model inference!" @@ -166,6 +174,7 @@ def __init__( "2" ), "se_atten only support tensorflow version 2.0 or higher." self.stripped_type_embedding = stripped_type_embedding + self.smooth = smooth_type_embdding self.ntypes = ntypes self.att_n = attn self.attn_layer = attn_layer @@ -607,6 +616,7 @@ def build( sel_a=self.sel_all_a, sel_r=self.sel_all_r, ) + self.nei_type_vec = tf.reshape(self.nei_type_vec, [-1]) self.nmask = tf.cast( tf.reshape(self.nmask, [-1, 1, self.sel_all_a[0]]), @@ -625,6 +635,41 @@ def build( tf.slice(atype, [0, 0], [-1, natoms[0]]), [-1] ) ## lammps will have error without this self._identity_tensors(suffix=suffix) + if self.smooth: + self.sliced_avg = tf.reshape( + tf.slice( + tf.reshape(self.t_avg, [self.ntypes, -1, 4]), [0, 0, 0], [-1, 1, 1] + ), + [self.ntypes, 1], + ) + self.sliced_std = tf.reshape( + tf.slice( + tf.reshape(self.t_std, [self.ntypes, -1, 4]), [0, 0, 0], [-1, 1, 1] + ), + [self.ntypes, 1], + ) + self.avg_looked_up = tf.reshape( + tf.nn.embedding_lookup(self.sliced_avg, self.atype_nloc), + [-1, natoms[0], 1], + ) + self.std_looked_up = tf.reshape( + tf.nn.embedding_lookup(self.sliced_std, self.atype_nloc), + [-1, natoms[0], 1], + ) + self.recovered_r = ( + tf.reshape( + tf.slice(tf.reshape(self.descrpt, [-1, 4]), [0, 0], [-1, 1]), + [-1, natoms[0], self.sel_all_a[0]], + ) + * self.std_looked_up + + self.avg_looked_up + ) + uu = 1 - self.rcut_r_smth * self.recovered_r + self.recovered_switch = -uu * uu * uu + 1 + self.recovered_switch = tf.clip_by_value(self.recovered_switch, 0.0, 1.0) + self.recovered_switch = tf.cast( + self.recovered_switch, self.filter_precision + ) self.dout, self.qmat = self._pass_filter( self.descrpt_reshape, @@ -1146,9 +1191,10 @@ def _filter_lower( two_embd = tf.nn.embedding_lookup( embedding_of_two_side_type_embedding, index_of_two_side ) - + if self.smooth: + two_embd = two_embd * tf.reshape(self.recovered_switch, [-1, 1]) if not self.compress: - xyz_scatter = xyz_scatter * two_embd + two_embd + xyz_scatter = xyz_scatter * two_embd + xyz_scatter else: return op_module.tabulate_fusion_se_atten( tf.cast(self.table.data[net], self.filter_precision), diff --git a/deepmd/descriptor/se_atten_v2.py b/deepmd/descriptor/se_atten_v2.py new file mode 100644 index 0000000000..0e1a70262f --- /dev/null +++ b/deepmd/descriptor/se_atten_v2.py @@ -0,0 +1,115 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import logging +from typing import ( + List, + Optional, +) + +from .descriptor import ( + Descriptor, +) +from .se_atten import ( + DescrptSeAtten, +) + +log = logging.getLogger(__name__) + + +@Descriptor.register("se_atten_v2") +class DescrptSeAttenV2(DescrptSeAtten): + r"""Smooth version 2.0 descriptor with attention. + + Parameters + ---------- + rcut + The cut-off radius :math:`r_c` + rcut_smth + From where the environment matrix should be smoothed :math:`r_s` + sel : list[str] + sel[i] specifies the maxmum number of type i atoms in the cut-off radius + neuron : list[int] + Number of neurons in each hidden layers of the embedding net :math:`\mathcal{N}` + axis_neuron + Number of the axis neuron :math:`M_2` (number of columns of the sub-matrix of the embedding matrix) + resnet_dt + Time-step `dt` in the resnet construction: + y = x + dt * \phi (Wx + b) + trainable + If the weights of embedding net are trainable. + seed + Random seed for initializing the network parameters. + type_one_side + Try to build N_types embedding nets. Otherwise, building N_types^2 embedding nets + exclude_types : List[List[int]] + The excluded pairs of types which have no interaction with each other. + For example, `[[0, 1]]` means no interaction between type 0 and type 1. + set_davg_zero + Set the shift of embedding net input to zero. + activation_function + The activation function in the embedding net. Supported options are |ACTIVATION_FN| + precision + The precision of the embedding net parameters. Supported options are |PRECISION| + uniform_seed + Only for the purpose of backward compatibility, retrieves the old behavior of using the random seed + attn + The length of hidden vector during scale-dot attention computation. + attn_layer + The number of layers in attention mechanism. + attn_dotr + Whether to dot the relative coordinates on the attention weights as a gated scheme. + attn_mask + Whether to mask the diagonal in the attention weights. + multi_task + If the model has multi fitting nets to train. + """ + + def __init__( + self, + rcut: float, + rcut_smth: float, + sel: int, + ntypes: int, + neuron: List[int] = [24, 48, 96], + axis_neuron: int = 8, + resnet_dt: bool = False, + trainable: bool = True, + seed: Optional[int] = None, + type_one_side: bool = True, + set_davg_zero: bool = False, + exclude_types: List[List[int]] = [], + activation_function: str = "tanh", + precision: str = "default", + uniform_seed: bool = False, + attn: int = 128, + attn_layer: int = 2, + attn_dotr: bool = True, + attn_mask: bool = False, + multi_task: bool = False, + **kwargs, + ) -> None: + DescrptSeAtten.__init__( + self, + rcut, + rcut_smth, + sel, + ntypes, + neuron=neuron, + axis_neuron=axis_neuron, + resnet_dt=resnet_dt, + trainable=trainable, + seed=seed, + type_one_side=type_one_side, + set_davg_zero=set_davg_zero, + exclude_types=exclude_types, + activation_function=activation_function, + precision=precision, + uniform_seed=uniform_seed, + attn=attn, + attn_layer=attn_layer, + attn_dotr=attn_dotr, + attn_mask=attn_mask, + multi_task=multi_task, + stripped_type_embedding=True, + smooth_type_embdding=True, + **kwargs, + ) diff --git a/deepmd/entrypoints/train.py b/deepmd/entrypoints/train.py index 536b6a6c68..fa3a82bbdf 100755 --- a/deepmd/entrypoints/train.py +++ b/deepmd/entrypoints/train.py @@ -476,7 +476,15 @@ def update_one_sel(jdata, descriptor): if descriptor["type"] == "loc_frame": return descriptor rcut = descriptor["rcut"] - tmp_sel = get_sel(jdata, rcut, one_type=descriptor["type"] in ("se_atten",)) + tmp_sel = get_sel( + jdata, + rcut, + one_type=descriptor["type"] + in ( + "se_atten", + "se_atten_v2", + ), + ) sel = descriptor["sel"] if isinstance(sel, int): # convert to list and finnally convert back to int @@ -495,7 +503,10 @@ def update_one_sel(jdata, descriptor): "not less than %d, but you set it to %d. The accuracy" " of your model may get worse." % (ii, tt, dd) ) - if descriptor["type"] in ("se_atten",): + if descriptor["type"] in ( + "se_atten", + "se_atten_v2", + ): descriptor["sel"] = sel = sum(sel) return descriptor diff --git a/deepmd/utils/argcheck.py b/deepmd/utils/argcheck.py index fecfaa80f5..b67722bd89 100644 --- a/deepmd/utils/argcheck.py +++ b/deepmd/utils/argcheck.py @@ -333,9 +333,7 @@ def descrpt_hybrid_args(): ] -@descrpt_args_plugin.register("se_atten") -def descrpt_se_atten_args(): - doc_stripped_type_embedding = "Whether to strip the type embedding into a separated embedding network. Setting it to `False` will fall back to the previous version of `se_atten` which is non-compressible." +def descrpt_se_atten_common_args(): doc_sel = 'This parameter set the number of selected neighbors. Note that this parameter is a little different from that in other descriptors. Instead of separating each type of atoms, only the summation matters. And this number is highly related with the efficiency, thus one should not make it too large. Usually 200 or less is enough, far away from the GPU limitation 4096. It can be:\n\n\ - `int`. The maximum number of neighbor atoms to be considered. We recommend it to be less than 200. \n\n\ - `List[int]`. The length of the list should be the same as the number of atom types in the system. `sel[i]` gives the selected number of type-i neighbors. Only the summation of `sel[i]` matters, and it is recommended to be less than 200.\ @@ -350,7 +348,6 @@ def descrpt_se_atten_args(): doc_precision = f"The precision of the embedding net parameters, supported options are {list_to_doc(PRECISION_DICT.keys())} Default follows the interface precision." doc_trainable = "If the parameters in the embedding net is trainable" doc_seed = "Random seed for parameter initialization" - doc_set_davg_zero = "Set the normalization average to zero. This option should be set when `se_atten` descriptor or `atom_ener` in the energy fitting is used" doc_exclude_types = "The excluded pairs of types which have no interaction with each other. For example, `[[0, 1]]` means no interaction between type 0 and type 1." doc_attn = "The length of hidden vectors in attention layers" doc_attn_layer = "The number of attention layers. Note that model compression of `se_atten` is only enabled when attn_layer==0 and stripped_type_embedding is True" @@ -358,13 +355,6 @@ def descrpt_se_atten_args(): doc_attn_mask = "Whether to do mask on the diagonal in the attention matrix" return [ - Argument( - "stripped_type_embedding", - bool, - optional=True, - default=False, - doc=doc_stripped_type_embedding, - ), Argument("sel", [int, list, str], optional=True, default="auto", doc=doc_sel), Argument("rcut", float, optional=True, default=6.0, doc=doc_rcut), Argument("rcut_smth", float, optional=True, default=0.5, doc=doc_rcut_smth), @@ -394,9 +384,6 @@ def descrpt_se_atten_args(): Argument( "exclude_types", list, optional=True, default=[], doc=doc_exclude_types ), - Argument( - "set_davg_zero", bool, optional=True, default=True, doc=doc_set_davg_zero - ), Argument("attn", int, optional=True, default=128, doc=doc_attn), Argument("attn_layer", int, optional=True, default=2, doc=doc_attn_layer), Argument("attn_dotr", bool, optional=True, default=True, doc=doc_attn_dotr), @@ -404,6 +391,44 @@ def descrpt_se_atten_args(): ] +@descrpt_args_plugin.register("se_atten") +def descrpt_se_atten_args(): + doc_stripped_type_embedding = "Whether to strip the type embedding into a separated embedding network. Setting it to `False` will fall back to the previous version of `se_atten` which is non-compressible." + doc_smooth_type_embdding = "When using stripped type embedding, whether to dot smooth factor on the network output of type embedding to keep the network smooth, instead of setting `set_davg_zero` to be True." + doc_set_davg_zero = "Set the normalization average to zero. This option should be set when `se_atten` descriptor or `atom_ener` in the energy fitting is used" + + return descrpt_se_atten_common_args() + [ + Argument( + "stripped_type_embedding", + bool, + optional=True, + default=False, + doc=doc_stripped_type_embedding, + ), + Argument( + "smooth_type_embdding", + bool, + optional=True, + default=False, + doc=doc_smooth_type_embdding, + ), + Argument( + "set_davg_zero", bool, optional=True, default=True, doc=doc_set_davg_zero + ), + ] + + +@descrpt_args_plugin.register("se_atten_v2") +def descrpt_se_atten_v2_args(): + doc_set_davg_zero = "Set the normalization average to zero. This option should be set when `se_atten` descriptor or `atom_ener` in the energy fitting is used" + + return descrpt_se_atten_common_args() + [ + Argument( + "set_davg_zero", bool, optional=True, default=False, doc=doc_set_davg_zero + ), + ] + + @descrpt_args_plugin.register("se_a_mask") def descrpt_se_a_mask_args(): doc_sel = 'This parameter sets the number of selected neighbors for each type of atom. It can be:\n\n\ @@ -459,6 +484,7 @@ def descrpt_variant_type_args(exclude_hybrid: bool = False) -> Variant: link_se_a_tpe = make_link("se_a_tpe", "model/descriptor[se_a_tpe]") link_hybrid = make_link("hybrid", "model/descriptor[hybrid]") link_se_atten = make_link("se_atten", "model/descriptor[se_atten]") + link_se_atten_v2 = make_link("se_atten_v2", "model/descriptor[se_atten_v2]") doc_descrpt_type = "The type of the descritpor. See explanation below. \n\n\ - `loc_frame`: Defines a local frame at each atom, and the compute the descriptor as local coordinates under this frame.\n\n\ - `se_e2_a`: Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor.\n\n\ @@ -466,6 +492,7 @@ def descrpt_variant_type_args(exclude_hybrid: bool = False) -> Variant: - `se_e3`: Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Three-body embedding will be used by this descriptor.\n\n\ - `se_a_tpe`: Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Type embedding will be used by this descriptor.\n\n\ - `se_atten`: Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Attention mechanism will be used by this descriptor.\n\n\ +- `se_atten_v2`: Used by the smooth edition of Deep Potential. The full relative coordinates are used to construct the descriptor. Attention mechanism with new modifications will be used by this descriptor.\n\n\ - `se_a_mask`: Used by the smooth edition of Deep Potential. It can accept a variable number of atoms in a frame (Non-PBC system). *aparam* are required as an indicator matrix for the real/virtual sign of input atoms. \n\n\ - `hybrid`: Concatenate of a list of descriptors as a new descriptor." diff --git a/deepmd/utils/finetune.py b/deepmd/utils/finetune.py index 90c828c219..b641a6beca 100644 --- a/deepmd/utils/finetune.py +++ b/deepmd/utils/finetune.py @@ -42,10 +42,11 @@ def replace_model_params_with_pretrained_model( # Check the model type assert pretrained_jdata["model"]["descriptor"]["type"] in [ - "se_atten" + "se_atten", + "se_atten_v2", ] and pretrained_jdata["model"]["fitting_net"]["type"] in [ "ener" - ], "The finetune process only supports models pretrained with 'se_atten' descriptor and 'ener' fitting_net!" + ], "The finetune process only supports models pretrained with 'se_atten' or 'se_atten_v2' descriptor and 'ener' fitting_net!" # Check the type map pretrained_type_map = pretrained_jdata["model"]["type_map"] diff --git a/doc/credits.rst b/doc/credits.rst index 5ca03bf68a..fad06e63ba 100644 --- a/doc/credits.rst +++ b/doc/credits.rst @@ -42,7 +42,7 @@ Cite DeePMD-kit and methods Wang_NuclFusion_2022_v62_p126013 -- If attention-based descriptor (`se_atten`) is used, +- If attention-based descriptor (`se_atten`, `se_atten_v2`) is used, .. bibliography:: :filter: False diff --git a/doc/freeze/compress.md b/doc/freeze/compress.md index 6d96c7f01c..696d1377bf 100644 --- a/doc/freeze/compress.md +++ b/doc/freeze/compress.md @@ -82,7 +82,7 @@ The model compression interface requires the version of DeePMD-kit used in the o **Acceptable descriptor type** -Descriptors with `se_e2_a`, `se_e3`, `se_e2_r` and `se_atten` types are supported by the model compression feature. `Hybrid` mixed with the above descriptors is also supported. +Descriptors with `se_e2_a`, `se_e3`, `se_e2_r` and `se_atten_v2` types are supported by the model compression feature. `Hybrid` mixed with the above descriptors is also supported. **Available activation functions for descriptor:** diff --git a/doc/model/dprc.md b/doc/model/dprc.md index 284ea15ab6..9984ed9b1d 100644 --- a/doc/model/dprc.md +++ b/doc/model/dprc.md @@ -125,8 +125,7 @@ It is noted that the [`se_atten` descriptor](./train-se-atten.md) should be used }, "qm_model": { "descriptor": { - "type": "se_atten", - "stripped_type_embedding": true, + "type": "se_atten_v2", "sel": 24, "rcut_smth": 0.50, "rcut": 9.00, @@ -163,8 +162,7 @@ It is noted that the [`se_atten` descriptor](./train-se-atten.md) should be used }, "qmmm_model": { "descriptor": { - "type": "se_atten", - "stripped_type_embedding": true, + "type": "se_atten_v2", "sel": 27, "rcut_smth": 0.50, "rcut": 6.00, diff --git a/doc/model/index.md b/doc/model/index.md index c9c25c9812..d649df1442 100644 --- a/doc/model/index.md +++ b/doc/model/index.md @@ -5,6 +5,7 @@ - [Descriptor `"se_e2_r"`](train-se-e2-r.md) - [Descriptor `"se_e3"`](train-se-e3.md) - [Descriptor `"se_atten"`](train-se-atten.md) +- [Descriptor `"se_atten_v2"`](train-se-atten.md#descriptor-se_atten_v2) - [Descriptor `"se_a_mask"`](train-se-a-mask.md) - [Descriptor `"hybrid"`](train-hybrid.md) - [Descriptor `sel`](sel.md) diff --git a/doc/model/train-se-atten.md b/doc/model/train-se-atten.md index 8b006346a9..55bb0458f7 100644 --- a/doc/model/train-se-atten.md +++ b/doc/model/train-se-atten.md @@ -55,6 +55,16 @@ An example of the DPA-1 descriptor is provided as follows * {ref}`attn_mask ` determines whether to mask the diagonal in the attention weights and False is recommended. * {ref}`attn_dotr ` determines whether to dot the relative coordinates on the attention weights as a gated scheme, True is recommended. +### Descriptor `"se_atten_v2"` +We highly recommend using the version 2.0 of the attention-based descriptor `"se_atten_v2"`, which is inherited from `"se_atten"` but with the following parameter modifications: +```json + "stripped_type_embedding": true, + "smooth_type_embdding": true, + "set_davg_zero": false +``` +Practical evidence demonstrates that `"se_atten_v2"` offers better and more stable performance compared to `"se_atten"`. + + ### Fitting `"ener"` DPA-1 only supports `"ener"` fitting type, and you can refer [here](train-energy.md) for detailed information. diff --git a/doc/train/multi-task-training.md b/doc/train/multi-task-training.md index 4549eeab77..c3cbe98c83 100644 --- a/doc/train/multi-task-training.md +++ b/doc/train/multi-task-training.md @@ -27,6 +27,7 @@ The supported descriptors for multi-task mode are listed: - {ref}`se_r (se_e2_r) ` - {ref}`se_at (se_e3) ` - {ref}`se_atten ` +- {ref}`se_atten_v2 ` - {ref}`hybrid ` The supported fitting nets for multi-task mode are listed: diff --git a/examples/dprc/generalized_force/input.json b/examples/dprc/generalized_force/input.json index 5ed387d4f2..80a9ebeb1b 100644 --- a/examples/dprc/generalized_force/input.json +++ b/examples/dprc/generalized_force/input.json @@ -87,8 +87,7 @@ "seed": 1 }, { - "type": "se_atten", - "stripped_type_embedding": true, + "type": "se_atten_v2", "sel": 150, "rcut_smth": 5.80, "rcut": 6.00, diff --git a/examples/dprc/normal/input.json b/examples/dprc/normal/input.json index f5c601a6cb..eba044fd43 100644 --- a/examples/dprc/normal/input.json +++ b/examples/dprc/normal/input.json @@ -87,8 +87,7 @@ "seed": 1 }, { - "type": "se_atten", - "stripped_type_embedding": true, + "type": "se_atten_v2", "sel": 150, "rcut_smth": 5.80, "rcut": 6.00, diff --git a/examples/dprc/pairwise/input.json b/examples/dprc/pairwise/input.json index df27e97c98..c9ebae0f43 100644 --- a/examples/dprc/pairwise/input.json +++ b/examples/dprc/pairwise/input.json @@ -18,8 +18,7 @@ }, "qm_model": { "descriptor": { - "type": "se_atten", - "stripped_type_embedding": true, + "type": "se_atten_v2", "sel": 24, "rcut_smth": 0.50, "rcut": 9.00, @@ -56,8 +55,7 @@ }, "qmmm_model": { "descriptor": { - "type": "se_atten", - "stripped_type_embedding": true, + "type": "se_atten_v2", "sel": 27, "rcut_smth": 0.50, "rcut": 6.00, diff --git a/examples/water/se_atten/input.json b/examples/water/se_atten/input.json index b4b8748451..bfd6d48c60 100644 --- a/examples/water/se_atten/input.json +++ b/examples/water/se_atten/input.json @@ -6,8 +6,7 @@ "H" ], "descriptor": { - "type": "se_atten", - "stripped_type_embedding": true, + "type": "se_atten_v2", "sel": 120, "rcut_smth": 0.50, "rcut": 6.00, diff --git a/examples/water/se_atten_compressible/input.json b/examples/water/se_atten_compressible/input.json index 8719ca02be..e8d3f7ea32 100644 --- a/examples/water/se_atten_compressible/input.json +++ b/examples/water/se_atten_compressible/input.json @@ -6,8 +6,7 @@ "H" ], "descriptor": { - "type": "se_atten", - "stripped_type_embedding": true, + "type": "se_atten_v2", "sel": 120, "rcut_smth": 0.50, "rcut": 6.00, diff --git a/source/lib/src/cuda/tabulate.cu b/source/lib/src/cuda/tabulate.cu index bb05fd59a4..92f77ed63b 100644 --- a/source/lib/src/cuda/tabulate.cu +++ b/source/lib/src/cuda/tabulate.cu @@ -159,7 +159,7 @@ __global__ void tabulate_fusion_se_a_fifth_order_polynomial( if (enable_se_atten) { FPTYPE t = two_embed[block_idx * nnei * last_layer_size + ii * last_layer_size + thread_idx]; - res = res * t + t; + res = res * t + res; } for (int kk = 0; kk < MTILE; kk++) { @@ -239,7 +239,7 @@ __global__ void tabulate_fusion_se_a_grad_fifth_order_polynomial( if (enable_se_atten) { t = two_embed[block_idx * nnei * last_layer_size + ii * last_layer_size + jj]; - res = res * t + t; + res = res * t + res; } for (int kk = 0; kk < MTILE; kk++) { @@ -255,7 +255,7 @@ __global__ void tabulate_fusion_se_a_grad_fifth_order_polynomial( (var[1] + (2 * var[2] + (3 * var[3] + (4 * var[4] + 5 * var[5] * xx) * xx) * xx) * xx) * - (enable_se_atten ? res * t : res); + (enable_se_atten ? res * t + res : res); } __syncwarp(); for (int kk = 0; kk < MTILE; kk++) { diff --git a/source/lib/src/rocm/tabulate.hip.cu b/source/lib/src/rocm/tabulate.hip.cu index 6ae21d4e0b..f88ae6ec4a 100644 --- a/source/lib/src/rocm/tabulate.hip.cu +++ b/source/lib/src/rocm/tabulate.hip.cu @@ -125,7 +125,7 @@ __global__ void tabulate_fusion_se_a_fifth_order_polynomial( if (enable_se_atten) { FPTYPE t = two_embed[block_idx * nnei * last_layer_size + ii * last_layer_size + thread_idx]; - res = res * t + t; + res = res * t + res; } for (int kk = 0; kk < MTILE; kk++) { @@ -206,7 +206,7 @@ __global__ void tabulate_fusion_se_a_grad_fifth_order_polynomial( if (enable_se_atten) { t = two_embed[block_idx * nnei * last_layer_size + ii * last_layer_size + jj]; - res = res * t + t; + res = res * t + res; } for (int kk = 0; kk < KTILE; kk++) { @@ -228,7 +228,7 @@ __global__ void tabulate_fusion_se_a_grad_fifth_order_polynomial( ((FPTYPE)4. * var[4] + (FPTYPE)5. * var[5] * xx) * xx) * xx) * xx) * - (enable_se_atten ? res * t : res); + (enable_se_atten ? res * t + res : res); } //__syncwarp();->syncwrap __syncthreads(); diff --git a/source/lib/src/tabulate.cc b/source/lib/src/tabulate.cc index 377e6d06db..1cafd36ee2 100644 --- a/source/lib/src/tabulate.cc +++ b/source/lib/src/tabulate.cc @@ -125,7 +125,7 @@ void deepmd::tabulate_fusion_se_a_cpu(FPTYPE* out, if (enable_se_atten) { FPTYPE t = two_embed[ii * nnei * last_layer_size + jj * last_layer_size + kk]; - var = var * t + t; + var = var * t + var; } if (unloop) { @@ -215,8 +215,8 @@ void deepmd::tabulate_fusion_se_a_grad_cpu(FPTYPE* dy_dem_x, if (enable_se_atten) { FPTYPE t = two_embed[ii * nnei * last_layer_size + jj * last_layer_size + kk]; - res = res * t + t; - g = t * g; + res = res * t + res; + g += t * g; } if (unloop) { diff --git a/source/lib/tests/test_tabulate_se_a.cc b/source/lib/tests/test_tabulate_se_a.cc index 812f141c53..4c87a24566 100644 --- a/source/lib/tests/test_tabulate_se_a.cc +++ b/source/lib/tests/test_tabulate_se_a.cc @@ -649,47 +649,47 @@ class TestTabulateSeA : public ::testing::Test { 0.7906075239905527, 0.9325509002602962, 0.44489583733770977, 0.5194672674960213, 0.04635102497306032}; std::vector expected_xyz_scatter_with_two_embed = { - 0.52052723, -0.09162471, 0.00134297, 0.36123220, 0.53111037, -0.13234888, - 0.14547290, -0.07760225, 0.39022224, -0.05084421, 0.00097584, 0.40299126, - 0.46399123, -0.08226800, 0.10496569, -0.05697074, 0.22831256, -0.03236614, - 0.00053069, 0.20158495, 0.25562350, -0.05008332, 0.05120581, -0.03847130, - 0.48372134, -0.08635551, 0.00127416, 0.33553740, 0.48870492, -0.12377265, - 0.14484348, -0.06894720, 0.09037214, -0.08453476, 0.00132198, 0.48978396, - 0.56809636, -0.11217096, 0.06433977, -0.14684460, 0.04360697, -0.10371710, - 0.00105878, 0.36754591, 0.30793639, -0.05068795, 0.10760094, -0.09443281, - 0.03027943, -0.05996609, 0.00096647, 0.29035073, 0.38261345, -0.05492907, - 0.06442101, -0.09657691, 0.06211007, -0.06585386, 0.00121839, 0.38826136, - 0.62888512, -0.12626045, 0.13760707, -0.15409971, 0.35496658, -0.09629124, - 0.00094936, 0.37091455, 0.40029681, -0.11266203, 0.16359092, -0.09316170, - 0.46220540, -0.11194036, 0.00099500, 0.48276205, 0.60272823, -0.14764563, - 0.23083357, -0.14624559, 0.42737683, -0.12200031, 0.00101439, 0.38477701, - 0.40109773, -0.14840970, 0.18621217, -0.08161032, 0.19972406, -0.03173626, - 0.00020518, 0.11990507, 0.18933921, -0.05445546, 0.10560781, -0.04502732, - 0.43067025, -0.06062120, 0.00243902, 0.29049015, 0.50532163, -0.17136189, - 0.24445441, -0.10595959, 0.24687635, -0.06109584, 0.00155267, 0.31006293, - 0.46913106, -0.14140409, 0.16395873, -0.04099833, 0.18986012, -0.05425738, - 0.00104613, 0.27541918, 0.46324668, -0.11304375, 0.14316380, -0.03016295, - 0.30689686, -0.03886867, 0.00133389, 0.17385121, 0.33724930, -0.13383926, - 0.18766727, -0.07051321, + 0.473477, -0.938671, -0.566066, 0.243465, 0.820256, -1.03738, + -0.1701, -0.871079, 0.395671, -0.716406, -0.518235, 0.240325, + 0.729525, -0.821716, -0.146507, -0.743918, 0.228466, -0.423251, + -0.285282, 0.129922, 0.412289, -0.479284, -0.079999, -0.444168, + 0.434929, -0.866715, -0.520729, 0.22332, 0.749817, -0.954691, + -0.159364, -0.787858, 0.346693, -0.994381, -0.627092, 0.29814, + 0.919532, -1.07189, -0.156985, -1.17893, 0.288148, -0.988518, + -0.574846, 0.245017, 0.696643, -0.791873, -0.158166, -0.923282, + 0.223783, -0.685911, -0.496191, 0.192425, 0.622787, -0.666019, + -0.116214, -0.792771, 0.331461, -0.910623, -0.697545, 0.270823, + 0.943644, -1.10325, -0.186431, -1.19188, 0.379218, -0.896241, + -0.500721, 0.229773, 0.689497, -0.908129, -0.166598, -0.849655, + 0.5138, -1.15374, -0.656861, 0.31042, 0.981434, -1.23231, + -0.233144, -1.2304, 0.45798, -1.10749, -0.604885, 0.261653, + 0.78797, -1.13627, -0.19813, -0.931011, 0.213153, -0.412743, + -0.258851, 0.106663, 0.367201, -0.484, -0.10065, -0.45465, + 0.471219, -0.881373, -0.715617, 0.24295, 0.869534, -1.23335, + -0.221008, -1.03448, 0.354185, -0.78891, -0.632616, 0.224055, + 0.759759, -1.03588, -0.175253, -0.726695, 0.293533, -0.680751, + -0.515893, 0.193818, 0.681708, -0.85917, -0.150909, -0.603596, + 0.336416, -0.611786, -0.478383, 0.164921, 0.608194, -0.915656, + -0.162872, -0.723229, }; std::vector expected_dy_dem_x_with_two_embed = { - -0.00876744, -0.05693831, 0.00251697, -0.04104716, - -0.07540836, -0.01255790, -0.00225420, -0.04262001, - -0.09707657, -0.00396457, -0.00492498, -0.03225818, - -0.04350615, -0.02865961, -0.00690901, -0.00847689, + -0.0294449, -0.0948144, -0.039285, -0.0826351, -0.114794, -0.0530287, + -0.0404511, -0.0964537, -0.148872, -0.0394916, -0.0330467, -0.0767711, + -0.0893684, -0.0666033, -0.0360863, -0.0532634, + }; std::vector expected_dy_dem_with_two_embed = { - 1.88405505, 1.88405505, 1.88405505, 1.88405505, 3.33316973, 3.33316973, - 3.33316973, 3.33316973, 3.48744961, 3.48744961, 3.48744961, 3.48744961, - 2.66470385, 2.66470385, 2.66470385, 2.66470385, 2.55291404, 2.55291404, - 2.55291404, 2.55291404, 2.23471214, 2.23471214, 2.23471214, 2.23471214, - 0.79636719, 0.79636719, 0.79636719, 0.79636719, 1.16809199, 1.16809199, - 1.16809199, 1.16809199, 2.55088185, 2.55088185, 2.55088185, 2.55088185, - 3.02601696, 3.02601696, 3.02601696, 3.02601696, 2.80271925, 2.80271925, - 2.80271925, 2.80271925, 1.67897971, 1.67897971, 1.67897971, 1.67897971, - 1.20938629, 1.20938629, 1.20938629, 1.20938629, 2.05980066, 2.05980066, - 2.05980066, 2.05980066, 3.10625208, 3.10625208, 3.10625208, 3.10625208, - 3.35169350, 3.35169350, 3.35169350, 3.35169350, + -3.43749, -3.43749, -3.43749, -3.43749, -4.91768, -4.91768, -4.91768, + -4.91768, -3.79784, -3.79784, -3.79784, -3.79784, -5.39484, -5.39484, + -5.39484, -5.39484, -4.91866, -4.91866, -4.91866, -4.91866, -5.40551, + -5.40551, -5.40551, -5.40551, -5.56471, -5.56471, -5.56471, -5.56471, + -4.87029, -4.87029, -4.87029, -4.87029, -5.71263, -5.71263, -5.71263, + -5.71263, -4.27996, -4.27996, -4.27996, -4.27996, -5.55454, -5.55454, + -5.55454, -5.55454, -5.07277, -5.07277, -5.07277, -5.07277, -5.96781, + -5.96781, -5.96781, -5.96781, -5.08156, -5.08156, -5.08156, -5.08156, + -5.23843, -5.23843, -5.23843, -5.23843, -3.90654, -3.90654, -3.90654, + -3.90654, + }; const int nloc = 4; const int nnei = 4; diff --git a/source/tests/pairwise_dprc.json b/source/tests/pairwise_dprc.json index 6076424249..7c735a8191 100644 --- a/source/tests/pairwise_dprc.json +++ b/source/tests/pairwise_dprc.json @@ -17,8 +17,7 @@ }, "qm_model": { "descriptor": { - "type": "se_atten", - "stripped_type_embedding": true, + "type": "se_atten_v2", "sel": 100, "rcut_smth": 5.80, "rcut": 6.00, @@ -45,8 +44,7 @@ }, "qmmm_model": { "descriptor": { - "type": "se_atten", - "stripped_type_embedding": true, + "type": "se_atten_v2", "sel": 100, "rcut_smth": 5.80, "rcut": 6.00, diff --git a/source/tests/test_data_large_batch.py b/source/tests/test_data_large_batch.py index 0ea0202c44..3ae46e8cb9 100644 --- a/source/tests/test_data_large_batch.py +++ b/source/tests/test_data_large_batch.py @@ -197,37 +197,37 @@ def test_data_mixed_type(self): np.savetxt("f.out", f.reshape([1, -1]), delimiter=",") np.savetxt("v.out", v.reshape([1, -1]), delimiter=",") - refe = [6.121172052273667e01] + refe = [6.121172052273665543e01] reff = [ - 1.1546857028815118e-02, - 1.7560407103242779e-02, - 7.1301778864729290e-04, - 2.3682630974376197e-02, - 1.6842732518204180e-02, - -2.2408109608703206e-03, - -7.9408568690697776e-03, - 9.6856119564082792e-03, - 1.9055514693144326e-05, - 8.7017502459205160e-03, - -2.7153030569749256e-02, - -8.8338555421916490e-04, - -4.3841165945453904e-02, - 5.8104108317526765e-03, - 2.6243178542006552e-03, - 7.8507845654118558e-03, - -2.2746131839858654e-02, - -2.3219464245160639e-04, + 1.154685702881510720e-02, + 1.756040710324277901e-02, + 7.130177886472930130e-04, + 2.368263097437618356e-02, + 1.684273251820418010e-02, + -2.240810960870319706e-03, + -7.940856869069763679e-03, + 9.685611956408284387e-03, + 1.905551469314455948e-05, + 8.701750245920510801e-03, + -2.715303056974926327e-02, + -8.833855542191653386e-04, + -4.384116594545389017e-02, + 5.810410831752661764e-03, + 2.624317854200653062e-03, + 7.850784565411857499e-03, + -2.274613183985864026e-02, + -2.321946424516053086e-04, ] refv = [ - -0.10488160947198523, - 0.016694308932682225, - 0.003444164500535988, - 0.016694308932682235, - -0.05415326614376374, - -0.0010792017166882334, - 0.003444164500535988, - -0.001079201716688233, - -0.00020932681975049773, + -1.048816094719852016e-01, + 1.669430893268222804e-02, + 3.444164500535986783e-03, + 1.669430893268222110e-02, + -5.415326614376372166e-02, + -1.079201716688232750e-03, + 3.444164500535985916e-03, + -1.079201716688232750e-03, + -2.093268197504977288e-04, ] refe = np.reshape(refe, [-1]) @@ -393,37 +393,37 @@ def test_stripped_data_mixed_type(self): np.savetxt("f11.out", f.reshape([1, -1]), delimiter=",") np.savetxt("v11.out", v.reshape([1, -1]), delimiter=",") - refe = [6.125926357944699419e01] + refe = [6.124119974943835132e01] reff = [ - 4.071033392194846855e-03, - 1.191078506555811808e-02, - 5.710038490045591959e-04, - 2.083813511902148086e-02, - 1.050404909007916256e-02, - -1.935131519230624082e-03, - -1.844253334357196135e-03, - 7.073208513688628192e-03, - -5.000418009101099666e-05, - 2.877594036828151017e-03, - -1.849276075329028823e-02, - -5.424378676202407318e-04, - -3.237425532982485255e-02, - 2.747768700765259881e-03, - 2.122946741188093227e-03, - 6.431746116137571252e-03, - -1.374305061680087571e-02, - -1.663770232507767613e-04, + 8.617444257623986525e-03, + 1.622774527785437321e-02, + 7.219537519817814273e-04, + 2.465257480331137924e-02, + 1.507377800325802181e-02, + -2.267846199393293988e-03, + -6.217685260668888089e-03, + 9.187965356558825195e-03, + -2.082402632037372596e-05, + 6.179226045047841662e-03, + -2.505229190184387472e-02, + -7.834051085801594424e-04, + -4.104669576212031240e-02, + 4.721690416727373704e-03, + 2.565744238275521286e-03, + 7.815135916805987862e-03, + -2.015888715255471572e-02, + -2.156226559634751916e-04, ] refv = [ - -5.699812217912397783e-02, - 8.904976757403395421e-03, - 2.306167440955633578e-03, - 8.904976757403414503e-03, - -3.502855693434053092e-02, - -6.596869271547717252e-04, - 2.306167440955633145e-03, - -6.596869271547715083e-04, - -1.602012510288682446e-04, + -8.500718686149140446e-02, + 1.389198522732191729e-02, + 3.059204598073241802e-03, + 1.389198522732190168e-02, + -4.908897840490741155e-02, + -9.530658829897690944e-04, + 3.059204598073239634e-03, + -9.530658829897688776e-04, + -1.999114402095244765e-04, ] refe = np.reshape(refe, [-1]) @@ -589,37 +589,37 @@ def test_compressible_data_mixed_type(self): np.savetxt("f.out", f.reshape([1, -1]), delimiter=",") np.savetxt("v.out", v.reshape([1, -1]), delimiter=",") - refe = [4.978373241868134613e01] + refe = [4.951981086834933166e01] reff = [ - 3.587688614359243466e00, - 3.202584939641652362e00, - 1.166711402014127957e-01, - 2.384342214774975321e00, - 3.542611694579458348e00, - -1.916097942322055603e-01, - -4.120123413353201869e00, - 1.474564563185293276e00, - 2.693540383300669847e-02, - 2.380464377433281431e00, - -4.807108079981841975e00, - -1.784915273650321821e-01, - -5.314498717923408222e00, - 1.495140750360528958e00, - 2.602480033292806638e-01, - 1.082126924709109872e00, - -4.907793867785092523e00, - -3.375322576646228034e-02, + 3.706988425960650702e00, + 3.375774160760826259e00, + 1.239489759702384758e-01, + 2.575853678437920902e00, + 3.699539279116211166e00, + -2.069005324163125936e-01, + -4.258805446260704564e00, + 1.554731495837070154e00, + 2.737673623267052048e-02, + 2.450754822743671735e00, + -5.057615189705980008e00, + -1.869152757392671393e-01, + -5.623845848960147720e00, + 1.555965710447468231e00, + 2.781927025028870237e-01, + 1.149054368078609167e00, + -5.128395456455598023e00, + -3.570260655021625928e-02, ] refv = [ - -1.760844499856655432e01, - 3.767507287595555532e00, - 4.505304110104397242e-01, - 3.767507287595555088e00, - -1.052518611764145362e01, - -2.174256785611231313e-01, - 4.505304110104397797e-01, - -2.174256785611231868e-01, - -2.462288791771098315e-02, + -1.829433693444094899e01, + 3.911090802878004702e00, + 4.731456035336862320e-01, + 3.911090802878002037e00, + -1.103569683318792194e01, + -2.277430677764267219e-01, + 4.731456035336863986e-01, + -2.277430677764267497e-01, + -2.613092934079438642e-02, ] refe = np.reshape(refe, [-1]) diff --git a/source/tests/test_descrpt_se_atten.py b/source/tests/test_descrpt_se_atten.py index 6f327fa47c..e49e6ab3e2 100644 --- a/source/tests/test_descrpt_se_atten.py +++ b/source/tests/test_descrpt_se_atten.py @@ -495,66 +495,66 @@ def test_stripped_type_embedding_descriptor_two_sides(self): np.savetxt("two1.out", model_dout.reshape([1, -1]), delimiter=",") ref_dout = [ - 6.383405295803018563e-06, - -4.970443805148654732e-05, - -4.970443805148654732e-05, - 3.915685888463831281e-04, - -4.475044754350870549e-05, - 3.524944903606048942e-04, - -3.724785876580149628e-05, - 2.922698210610697768e-04, - 1.253193390649937305e-04, - -9.866284622165712517e-04, - 2.746706080574298427e-06, - -2.936129326691491197e-05, - -2.936129326691491197e-05, - 3.361216906441433726e-04, - -2.672646322529656884e-05, - 3.054685398038972568e-04, - -1.987664884734486549e-05, - 2.233066336404597018e-04, - 7.321769925898204405e-05, - -8.355355708215854091e-04, - 2.577054933601801410e-06, - -2.596197919081208680e-05, - -2.596197919081208680e-05, - 2.634209681343336554e-04, - -2.437422597229959228e-05, - 2.471257526952611570e-04, - -1.804241933402407212e-05, - 1.824137020231941916e-04, - 6.580156956353395276e-05, - -6.669984436619770833e-04, - 7.430461358270195101e-06, - -4.911199551777768784e-05, - -4.911199551777768784e-05, - 3.246586591299433010e-04, - -4.545306022962886084e-05, - 3.004976436904362321e-04, - -3.943764170159576608e-05, - 2.607633588556588491e-04, - 1.265722360907320951e-04, - -8.368076661582606740e-04, - 1.006529590251595632e-05, - -5.947201651377735437e-05, - -5.947201651377735437e-05, - 3.519072130827992253e-04, - -5.475453207501003249e-05, - 3.240000254870917815e-04, - -5.001544285922251417e-05, - 2.958951751684798311e-04, - 1.541766955454939312e-04, - -9.123303972245934293e-04, - 5.302564262473944598e-06, - -4.087818220772074430e-05, - -4.087818220772074430e-05, - 3.170373643181760982e-04, - -3.805426060094593870e-05, - 2.950399422301473447e-04, - -3.093771463791340635e-05, - 2.394374838886431352e-04, - 1.045675931841061270e-04, - -8.106366082292457186e-04, + 2.910296358673981606e-06, + -3.297689549631518680e-05, + -3.297689549631518680e-05, + 3.790996417030466402e-04, + -3.082208958603667925e-05, + 3.544004728264616810e-04, + -2.397997896082787038e-05, + 2.744923480535521121e-04, + 8.486866768450577558e-05, + -9.750155670867453753e-04, + 8.680391572974659491e-07, + -1.596948473518331016e-05, + -1.596948473518331016e-05, + 3.249686279109944903e-04, + -1.508338456375446526e-05, + 3.070479490395221158e-04, + -1.047241469038003787e-05, + 2.085462014454144320e-04, + 4.065724483202033993e-05, + -8.245932936607477210e-04, + 5.959146184656097397e-07, + -1.265847984116858078e-05, + -1.265847984116858078e-05, + 2.713109337202710531e-04, + -1.163070862097512446e-05, + 2.491582022684395484e-04, + -8.056716526966370043e-06, + 1.720174894426871476e-04, + 3.174999037064446555e-05, + -6.798281455902291598e-04, + 3.145148216891492605e-06, + -3.245585831548520087e-05, + -3.245585831548520087e-05, + 3.350745140453206166e-04, + -2.936281422860278914e-05, + 3.031890775924862423e-04, + -2.408578375619038739e-05, + 2.487530226589902390e-04, + 8.275930808338685728e-05, + -8.545607559813118157e-04, + 4.745334138737575192e-06, + -4.149649152356857482e-05, + -4.149649152356857482e-05, + 3.633282453063247882e-04, + -3.734652895210441184e-05, + 3.270295126452897193e-04, + -3.235347865588130865e-05, + 2.832387658145111447e-04, + 1.064511649928167193e-04, + -9.321000322425568741e-04, + 1.879347284602219830e-06, + -2.470327295060103235e-05, + -2.470327295060103235e-05, + 3.269344178119031551e-04, + -2.248434624179290029e-05, + 2.975826199248595046e-04, + -1.721291645154368551e-05, + 2.273800448313684436e-04, + 6.252118835933537862e-05, + -8.271938096175299659e-04, ] places = 10 @@ -673,66 +673,66 @@ def test_compressible_descriptor_two_sides(self): np.savetxt("two.out", model_dout.reshape([1, -1]), delimiter=",") ref_dout = [ - 1.141503478024449673e-02, - -3.178281748950724847e-05, - -3.178281748950724847e-05, - 9.254130621715512665e-08, - 9.355933444157461115e-03, - -2.610048686000205533e-05, - 4.941903103720379602e-03, - -1.380808118210685460e-05, - 3.126563600452313824e-02, - -8.708904919620347271e-05, - 9.450853881799477565e-03, - -2.980684015958201359e-05, - -2.980684015958201359e-05, - 1.108555048277460046e-07, - 7.781618028607465050e-03, - -2.477633432327578414e-05, - 4.121729175224964070e-03, - -1.322807700672256342e-05, - 2.594071094608556283e-02, - -8.191466287679302258e-05, - 8.687152275749851840e-03, - 7.169964582221861242e-04, - 7.169964582221861242e-04, - 5.920093158205708974e-05, - 6.980509354575046600e-03, - 5.760687878669166736e-04, - 3.535108314119884531e-03, - 2.917691604627718586e-04, - 2.237560827369438829e-02, - 1.845969886863443182e-03, - 1.117485257493494588e-02, - 9.236674604597058238e-04, - 9.236674604597058238e-04, - 7.636846801269864835e-05, - 8.961677239268169004e-03, - 7.406856311644359698e-04, - 4.531907674672685724e-03, - 3.746091075776196411e-04, - 2.878475290103474707e-02, - 2.378376253052099428e-03, - 1.227893341898089741e-02, - 1.013435353901762093e-03, - 1.013435353901762093e-03, - 8.366615519789353964e-05, - 9.853113810276110246e-03, - 8.131104560097670826e-04, - 4.984313719158160738e-03, - 4.113088418105881284e-04, - 3.165040520299260834e-02, - 2.611774507262543468e-03, - 1.073868692816030805e-02, - 8.884306507846149482e-04, - 8.884306507846149482e-04, - 7.351499010825891778e-05, - 8.615254842259736923e-03, - 7.126675675525927581e-04, - 4.359946655901846685e-03, - 3.606316239946267860e-04, - 2.762742703322493970e-02, - 2.285540100738304818e-03, + 1.036073419051481218e-02, + 7.240082713918804831e-04, + 7.240082713918804831e-04, + 5.059763982689874189e-05, + 8.861222417326152997e-03, + 6.192258716986104783e-04, + 5.684670353835866163e-03, + 3.972355266104098072e-04, + 2.972080556074847488e-02, + 2.076940570592187858e-03, + 8.618769799976173929e-03, + 6.012533410070171639e-04, + 6.012533410070171639e-04, + 4.196935946091339792e-05, + 7.372555367686711193e-03, + 5.143434970398183797e-04, + 4.737331445281250247e-03, + 3.304321425798863437e-04, + 2.472045260422556581e-02, + 1.724891497741334358e-03, + 7.501652728125289375e-03, + 6.589020340101068521e-04, + 6.589020340101068521e-04, + 5.792892984552734919e-05, + 6.670726906383729442e-03, + 5.860573142386985013e-04, + 4.019558129868144349e-03, + 3.531475436354094741e-04, + 2.075417763310022021e-02, + 1.824442459657951146e-03, + 9.633741334492003025e-03, + 8.463229941979812576e-04, + 8.463229941979812576e-04, + 7.437495215274456432e-05, + 8.566452651264443857e-03, + 7.526427265583468876e-04, + 5.159465444394889175e-03, + 4.533298301373441018e-04, + 2.667538316932921080e-02, + 2.344288082726328319e-03, + 1.059332370946120330e-02, + 9.300091136049074697e-04, + 9.300091136049074697e-04, + 8.164809027640537134e-05, + 9.420348275312082423e-03, + 8.270372110426749569e-04, + 5.675669673060779359e-03, + 4.982872107808511419e-04, + 2.934228206409428968e-02, + 2.576073356437785442e-03, + 9.259830885475134332e-03, + 8.130992022541684528e-04, + 8.130992022541684528e-04, + 7.141532944786595336e-05, + 8.231990685424640450e-03, + 7.228771128684428069e-04, + 4.957665460862610216e-03, + 4.353342880152572089e-04, + 2.560566234978201017e-02, + 2.248802567567107294e-03, ] places = 10 diff --git a/source/tests/test_model_compression_se_atten.py b/source/tests/test_model_compression_se_atten.py index f047447975..30d78669ce 100644 --- a/source/tests/test_model_compression_se_atten.py +++ b/source/tests/test_model_compression_se_atten.py @@ -40,6 +40,19 @@ def _subprocess_run(command): return popen.returncode +# 4 tests: +# - type embedding FP64, se_atten FP64 +# - type embedding FP64, se_atten FP32 +# - type embedding FP32, se_atten FP64 +# - type embedding FP32, se_atten FP32 +tests = [ + {"se_atten precision": "float64", "type embedding precision": "float64"}, + {"se_atten precision": "float64", "type embedding precision": "float32"}, + {"se_atten precision": "float32", "type embedding precision": "float64"}, + {"se_atten precision": "float32", "type embedding precision": "float32"}, +] + + @unittest.skipIf( parse_version(tf.__version__) < parse_version("2"), f"The current tf version {tf.__version__} is too low to run the new testing model.", @@ -47,18 +60,7 @@ def _subprocess_run(command): def _init_models(): data_file = str(tests_path / os.path.join("model_compression", "data")) inputs, frozen_models, compressed_models = [], [], [] - # 4 tests: - # - type embedding FP64, se_atten FP64 - # - type embedding FP64, se_atten FP32 - # - type embedding FP32, se_atten FP64 - # - type embedding FP32, se_atten FP32 - tests = [ - {"se_atten precision": "float64", "type embedding precision": "float64"}, - {"se_atten precision": "float64", "type embedding precision": "float32"}, - {"se_atten precision": "float32", "type embedding precision": "float64"}, - {"se_atten precision": "float32", "type embedding precision": "float32"}, - ] - for i in range(4): + for i in range(len(tests)): INPUT = str(tests_path / f"input{i}.json") frozen_model = str(tests_path / f"dp-original-se-atten{i}.pb") compressed_model = str(tests_path / f"dp-compressed-se-atten{i}.pb") @@ -101,18 +103,7 @@ def _init_models(): def _init_models_exclude_types(): data_file = str(tests_path / os.path.join("model_compression", "data")) inputs, frozen_models, compressed_models = [], [], [] - # 4 tests: - # - type embedding FP64, se_atten FP64 - # - type embedding FP64, se_atten FP32 - # - type embedding FP32, se_atten FP64 - # - type embedding FP32, se_atten FP32 - tests = [ - {"se_atten precision": "float64", "type embedding precision": "float64"}, - {"se_atten precision": "float64", "type embedding precision": "float32"}, - {"se_atten precision": "float32", "type embedding precision": "float64"}, - {"se_atten precision": "float32", "type embedding precision": "float32"}, - ] - for i in range(4): + for i in range(len(tests)): INPUT = str(tests_path / f"input{i}.json") frozen_model = str(tests_path / f"dp-original-se-atten{i}-exclude-types.pb") compressed_model = str( @@ -166,8 +157,8 @@ def _get_default_places(nth_test): class TestDeepPotAPBC(unittest.TestCase): @classmethod def setUpClass(self): - self.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(4)] - self.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(4)] + self.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(len(tests))] + self.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(len(tests))] self.coords = np.array( [ 12.83, @@ -194,7 +185,7 @@ def setUpClass(self): self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) def test_attrs(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -212,7 +203,7 @@ def test_attrs(self): self.assertEqual(dp_compressed.get_dim_aparam(), 0) def test_1frame(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -238,7 +229,7 @@ def test_1frame(self): np.testing.assert_almost_equal(vv0, vv1, default_places) def test_1frame_atm(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -270,7 +261,7 @@ def test_1frame_atm(self): np.testing.assert_almost_equal(vv0, vv1, default_places) def test_2frame_atm(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -312,8 +303,8 @@ def test_2frame_atm(self): class TestDeepPotANoPBC(unittest.TestCase): @classmethod def setUpClass(self): - self.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(4)] - self.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(4)] + self.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(len(tests))] + self.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(len(tests))] self.coords = np.array( [ 12.83, @@ -340,7 +331,7 @@ def setUpClass(self): self.box = None def test_1frame(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -366,7 +357,7 @@ def test_1frame(self): np.testing.assert_almost_equal(vv0, vv1, default_places) def test_1frame_atm(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -398,7 +389,7 @@ def test_1frame_atm(self): np.testing.assert_almost_equal(vv0, vv1, default_places) def test_2frame_atm(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -439,8 +430,8 @@ def test_2frame_atm(self): class TestDeepPotALargeBoxNoPBC(unittest.TestCase): @classmethod def setUpClass(self): - self.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(4)] - self.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(4)] + self.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(len(tests))] + self.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(len(tests))] self.coords = np.array( [ 12.83, @@ -467,7 +458,7 @@ def setUpClass(self): self.box = np.array([19.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) def test_1frame(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -493,7 +484,7 @@ def test_1frame(self): np.testing.assert_almost_equal(vv0, vv1, default_places) def test_1frame_atm(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -525,7 +516,7 @@ def test_1frame_atm(self): np.testing.assert_almost_equal(vv0, vv1, default_places) def test_ase(self): - for i in range(4): + for i in range(len(tests)): default_places = _get_default_places(i) from ase import ( Atoms, @@ -563,8 +554,10 @@ def test_ase(self): class TestDeepPotAPBCExcludeTypes(unittest.TestCase): @classmethod def setUpClass(self): - self.dp_originals = [DeepPot(FROZEN_MODELS_ET[i]) for i in range(4)] - self.dp_compresseds = [DeepPot(COMPRESSED_MODELS_ET[i]) for i in range(4)] + self.dp_originals = [DeepPot(FROZEN_MODELS_ET[i]) for i in range(len(tests))] + self.dp_compresseds = [ + DeepPot(COMPRESSED_MODELS_ET[i]) for i in range(len(tests)) + ] self.coords = np.array( [ 12.83, @@ -592,7 +585,7 @@ def setUpClass(self): @classmethod def tearDownClass(self): - for i in range(4): + for i in range(len(tests)): _file_delete(INPUTS_ET[i]) _file_delete(FROZEN_MODELS_ET[i]) _file_delete(COMPRESSED_MODELS_ET[i]) @@ -614,7 +607,7 @@ def tearDownClass(self): _file_delete("lcurve.out") def test_attrs(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -632,7 +625,7 @@ def test_attrs(self): self.assertEqual(dp_compressed.get_dim_aparam(), 0) def test_1frame(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -658,7 +651,7 @@ def test_1frame(self): np.testing.assert_almost_equal(vv0, vv1, default_places) def test_1frame_atm(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) @@ -690,7 +683,7 @@ def test_1frame_atm(self): np.testing.assert_almost_equal(vv0, vv1, default_places) def test_2frame_atm(self): - for i in range(4): + for i in range(len(tests)): dp_original = self.dp_originals[i] dp_compressed = self.dp_compresseds[i] default_places = _get_default_places(i) diff --git a/source/tests/test_model_se_atten.py b/source/tests/test_model_se_atten.py index af247c305f..6e6e9928a6 100644 --- a/source/tests/test_model_se_atten.py +++ b/source/tests/test_model_se_atten.py @@ -374,37 +374,37 @@ def test_compressible_model(self): np.savetxt("f.out", f.reshape([1, -1]), delimiter=",") np.savetxt("v.out", v.reshape([1, -1]), delimiter=",") - refe = [4.978373241868134613e01] + refe = [4.951981086834933166e01] reff = [ - 3.587688614359243466e00, - 3.202584939641652362e00, - 1.166711402014127957e-01, - 2.384342214774975321e00, - 3.542611694579458348e00, - -1.916097942322055603e-01, - -4.120123413353201869e00, - 1.474564563185293276e00, - 2.693540383300669847e-02, - 2.380464377433281431e00, - -4.807108079981841975e00, - -1.784915273650321821e-01, - -5.314498717923408222e00, - 1.495140750360528958e00, - 2.602480033292806638e-01, - 1.082126924709109872e00, - -4.907793867785092523e00, - -3.375322576646228034e-02, + 3.706988425960650702e00, + 3.375774160760826259e00, + 1.239489759702384758e-01, + 2.575853678437920902e00, + 3.699539279116211166e00, + -2.069005324163125936e-01, + -4.258805446260704564e00, + 1.554731495837070154e00, + 2.737673623267052048e-02, + 2.450754822743671735e00, + -5.057615189705980008e00, + -1.869152757392671393e-01, + -5.623845848960147720e00, + 1.555965710447468231e00, + 2.781927025028870237e-01, + 1.149054368078609167e00, + -5.128395456455598023e00, + -3.570260655021625928e-02, ] refv = [ - -1.760844499856656498e01, - 3.767507287595556420e00, - 4.505304110104396687e-01, - 3.767507287595555532e00, - -1.052518611764145540e01, - -2.174256785611232701e-01, - 4.505304110104397797e-01, - -2.174256785611233256e-01, - -2.462288791771097621e-02, + -1.829433693444095255e01, + 3.911090802878004258e00, + 4.731456035336862320e-01, + 3.911090802878003370e00, + -1.103569683318792372e01, + -2.277430677764266387e-01, + 4.731456035336862875e-01, + -2.277430677764267775e-01, + -2.613092934079439336e-02, ] refe = np.reshape(refe, [-1]) @@ -604,37 +604,37 @@ def test_stripped_type_embedding_model(self): np.savetxt("f.out", f.reshape([1, -1]), delimiter=",") np.savetxt("v.out", v.reshape([1, -1]), delimiter=",") - refe = [6.125926357944699419e01] + refe = [6.124119974943835132e01] reff = [ - 4.071033392194846855e-03, - 1.191078506555811808e-02, - 5.710038490045591959e-04, - 2.083813511902148086e-02, - 1.050404909007916256e-02, - -1.935131519230624082e-03, - -1.844253334357196135e-03, - 7.073208513688628192e-03, - -5.000418009101099666e-05, - 2.877594036828151017e-03, - -1.849276075329028823e-02, - -5.424378676202407318e-04, - -3.237425532982485255e-02, - 2.747768700765259881e-03, - 2.122946741188093227e-03, - 6.431746116137571252e-03, - -1.374305061680087571e-02, - -1.663770232507767613e-04, + 8.617444257623986525e-03, + 1.622774527785437321e-02, + 7.219537519817814273e-04, + 2.465257480331137924e-02, + 1.507377800325802181e-02, + -2.267846199393293988e-03, + -6.217685260668888089e-03, + 9.187965356558825195e-03, + -2.082402632037372596e-05, + 6.179226045047841662e-03, + -2.505229190184387472e-02, + -7.834051085801594424e-04, + -4.104669576212031240e-02, + 4.721690416727373704e-03, + 2.565744238275521286e-03, + 7.815135916805987862e-03, + -2.015888715255471572e-02, + -2.156226559634751916e-04, ] refv = [ - -5.699812217912397089e-02, - 8.904976757403390217e-03, - 2.306167440955633578e-03, - 8.904976757403417972e-03, - -3.502855693434053092e-02, - -6.596869271547715083e-04, - 2.306167440955633578e-03, - -6.596869271547720504e-04, - -1.602012510288682717e-04, + -8.500718686149139058e-02, + 1.389198522732191729e-02, + 3.059204598073241802e-03, + 1.389198522732190515e-02, + -4.908897840490741848e-02, + -9.530658829897693113e-04, + 3.059204598073239634e-03, + -9.530658829897692029e-04, + -1.999114402095244223e-04, ] refe = np.reshape(refe, [-1])

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