feat: update pyproject.toml and __init__.py to automatically get the …

…version number. (#160) * Refactor plotting code in dftb2nnsk.py * refactor(nnsk): Refactor NNSK class in nnsk.py to fix push_decay method and update push options * update saver.py to save ckpt with name of ovlp * fix: update nnsk from reference and change the sign of ovp_thr * update saver.py * update mos2 example * Update test_sktb.py with new model weights and fix init_model path in test_md * docs: Update dftb.md with hBN model training steps and fix formatting * Refactor main.py to add version flag and handle unknown version * Update pyproject.toml to add toml dependency * update pyproject.toml and add -v command * update ut.sh * update unit_test.yml and ut.sh * ci: update unit_test.yml * ci: update unit_test.yml * ci: update unit_test.yml * ci: update unit_test.yml * ci: update unit_test.yml * ci: update unit_test.yml * build(deps): update 2 files and delete 1 file * ci: update devcontainer.yml * ci: update devcontainer.yml * ci: update devcontainer.yml * ci: update devcontainer.yml * ci: update devcontainer.yml * back to main * Update devcontainer.yml and unit_test.yml workflows
deepmodeling · May 1, 2024 · ecd65a5 · ecd65a5
1 parent 32e1f4d
commit ecd65a5
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Showing 6 changed files with 21 additions and 102 deletions.
diff --git a/.github/workflows/devcontainer.yml b/.github/workflows/devcontainer.yml
@@ -6,12 +6,6 @@ on:
       - 'docs/**'
     branches:
       - main
-  pull_request:
-    branches:
-      - main
-    paths:
-      - '.github/workflows/devcontainer.yml'
-      - '.github/workflows/unit_test.yml'
 
 jobs:
   build_container_and_push:
@@ -28,14 +22,14 @@ jobs:
         uses: docker/setup-buildx-action@v3
 
       - name: Login to GitHub Container Registry
-        uses: docker/login-action@v2
+        uses: docker/login-action@v3
         with:
           registry: ghcr.io
           username: ${{ github.actor }}
           password: ${{ secrets.GITHUB_TOKEN }}
 
       - name: Login to Aliyun Registry
-        uses: docker/login-action@v2
+        uses: docker/login-action@v3
         with:
           registry: registry.dp.tech
           username: ${{ secrets.DP_HARBOR_USERNAME }}
@@ -50,4 +44,4 @@ jobs:
           file: Dockerfile.${{ matrix.dockerfile }}
           cache-from: type=registry,ref=ghcr.io/deepmodeling/deeptb-${{ matrix.dockerfile }}:latest
           cache-to: type=inline
-          push: true
+          push: true
diff --git a/.github/workflows/unit_test.yml b/.github/workflows/unit_test.yml
@@ -4,7 +4,6 @@ on:
   pull_request:
     paths-ignore:
       - 'docs/**'
-      - '.github/workflows/devcontainer.yml'
 
 jobs: 
   build:
@@ -21,6 +20,9 @@ jobs:
         with:
           fetch-depth: 0
           ref: "refs/pull/${{ github.event.number }}/merge"
+      - name: Add safe directory
+        run: |
+          git config --global --add safe.directory ${GITHUB_WORKSPACE}
       - name: Install DeePTB & Run Test
         id: s2
         run: |

diff --git a/dptb/__init__.py b/dptb/__init__.py
@@ -1,2 +1,3 @@
-from dptb.version import get_version as _get_version
-__version__ = _get_version()
+import importlib.metadata
+
+__version__ = importlib.metadata.version("dptb")
diff --git a/dptb/entrypoints/main.py b/dptb/entrypoints/main.py
@@ -13,12 +13,9 @@
 from dptb.utils.loggers import set_log_handles
 from dptb.utils.config_check import check_config_train
 from dptb.entrypoints.collectskf import skf2pth
-from dptb.version import get_version
+from dptb import __version__
+
 
-try: 
-    version = get_version()
-except:
-    version = "unknown"
 
 def get_ll(log_level: str) -> int:
     """Convert string to python logging level.
@@ -48,7 +45,8 @@ def main_parser() -> argparse.ArgumentParser:
     )
 
     parser.add_argument('-v', '--version', 
-                        action='version', version=f'%(prog)s {version}', help="show the DeepTB's version number and exit")
+                        action='version', version=f'%(prog)s {__version__}', help="show the DeepTB's version number and exit")
+
 
     subparsers = parser.add_subparsers(title="Valid subcommands", dest="command")
 

diff --git a/dptb/version.py b/dptb/version.py
diff --git a/pyproject.toml b/pyproject.toml
@@ -28,7 +28,6 @@ torch_scatter = "2.1.2"
 torch_geometric = ">=2.4.0"
 opt-einsum = "3.3.0"
 h5py = "3.7.0"
-toml="*"
 
 
 [tool.poetry.group.dev.dependencies]
@@ -51,7 +50,6 @@ torch_scatter = "2.1.2"
 torch_geometric = ">=2.4.0"
 opt-einsum = "3.3.0"
 h5py = "3.7.0"
-toml="*"
 
 
 [tool.poetry.group.3Dfermi]
@@ -78,13 +76,15 @@ build-backend = "poetry_dynamic_versioning.backend"
 
 
 [tool.poetry-dynamic-versioning]
-enable = false
+enable = true
 vcs = "git"
 strict = true
 format-jinja = """
-{%- if distance == 0 -%}
-        {{ serialize_pep440(base) }}
-{%- else -%}
-        {{serialize_pep440(bump_version(base, index=1), dev=timestamp)}}
-{%- endif -%}
+    {%- if distance == 0 -%}
+        {{ serialize_pep440(base, stage, revision) }}
+    {%- elif revision is not none -%}
+        {{ serialize_pep440(base, stage, revision + 1, dev=distance, metadata=[commit]) }}
+    {%- else -%}
+        {{ serialize_pep440(bump_version(base), stage, revision, dev=distance, metadata=[commit]) }}
+    {%- endif -%}
 """