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iProzd wants to merge 199 commits intolmp_baseiProzd/deepmd-kit:lmp_basefrom spin_lmpiProzd/deepmd-kit:spin_lmpCopy head branch name to clipboard

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Commits on Sep 21, 2024

• fix: fix DPH5Path.glob for new keys (deepmodeling#4152)

  Show description for d224fdd
  njzjz

  authored
  d224fdd

• feat(pt/tf): support spin lammps plugin

  iProzd

  committed
  f34cbe1

• fix(pt): make state_dict safe for weights_only (deepmodeling#4148)

  Show description for 532e309
  iProzd

  authored
  532e309

• chore(pt): move deepmd.pt.infer.deep_eval.eval_model to tests (deepmodeling#4153)

  Show description for 6010c73
  

  njzjz

  and

  wanghan-iapcm

  authored
  6010c73

• update typo

  iProzd

  committed
  d5b544b

Commits on Sep 22, 2024

• update pt backend

  iProzd

  committed
  dd331fd

• rm extend from pair-deepmd

  iProzd

  committed
  31bafb1

Commits on Sep 23, 2024

• fix(pt): fix compute_output_stats_global when atomic_output is None (deepmodeling#4155)

  Show description for f5cfeab
  njzjz

  authored
  f5cfeab

• feat(jax): support neural networks (deepmodeling#4156)

  Show description for 0b72dae
  njzjz

  authored
  0b72dae

• fix tf interface for spin

  

  hztttt

  authored and

  iProzd

  committed
  15150f6

• fix interface for multi model

  

  hztttt

  authored and

  iProzd

  committed
  bdfe205

Commits on Sep 25, 2024

• fix(pt ut): make separated uts deterministic (deepmodeling#4162)

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  iProzd

  authored
  508759c

• fix(pt): finetuning property/dipole/polar/dos fitting with multi-dimensional data causes error (deepmodeling#4145)

  Show description for 0b3f860
  

  Chengqian-Zhang

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  pre-commit-ci[bot]

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  0b3f860

Commits on Sep 27, 2024

• Feat: output logs on freezing models (deepmodeling#4165)

  Show description for ab48d90
  caic99

  authored
  ab48d90

• support spin_norm & virtual_len in model graph and fix bug

  

  hztttt

  authored and

  iProzd

  committed
  be59313

• chore: change econf embed to spin representation (deepmodeling#4166)

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  3 peopleauthored
  94fe957

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#4159)

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  ad8bebe

Commits on Sep 28, 2024

• fix pt

  iProzd

  committed
  ec7c16b

• Update pair_deepmd.cpp

  iProzd

  committed
  6524e5e

Commits on Oct 2, 2024

• fix: unpin h5py on aarch64 (deepmodeling#4176)

  Show description for a9ffccb
  njzjz

  authored
  a9ffccb

• chore: bump LAMMPS to stable_29Aug2024_update1 (deepmodeling#4179)

  Show description for 7ce5b03
  njzjz

  authored
  7ce5b03

Commits on Oct 6, 2024

• breaking: drop Python 3.8 support (deepmodeling#4185)

  Show description for 192a97a
  

  njzjz

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  pre-commit-ci[bot]

  authored
  192a97a

• fix(tf): set visible_device_list for TF C++ (deepmodeling#4172)

  Show description for c90c4e1
  njzjz

  authored
  c90c4e1

• fix(tf): throw errors when loc_cellnum is 0 (deepmodeling#4180)

  Show description for a0747b9
  njzjz

  authored
  a0747b9

Commits on Oct 7, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#4173)

  Show description for 2feb21c
  

  pre-commit-ci[bot]

  and

  njzjz

  authored
  2feb21c

• docs: add documentation for installation requirements of DPA-2 (deepmodeling#4178)

  Show description for d667929
  njzjz

  authored
  d667929

Commits on Oct 8, 2024

• chore: use functools.cached_property for cached properties (deepmodeling#4187)

  Show description for dcdd804
  

  njzjz

  and

  pre-commit-ci[bot]

  authored
  dcdd804

• docs: document more for multiprocessing (deepmodeling#4190)

  Show description for b807bb4
  njzjz

  authored
  b807bb4

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#4192)

  Show description for 9a15bc0
  pre-commit-ci[bot]

  authored
  9a15bc0

Commits on Oct 9, 2024

• feat(jax/array-api): dpa1 (deepmodeling#4160)

  Show description for 3939786
  

  3 peopleauthored
  3939786

Commits on Oct 11, 2024

• Feat (pt): Expose Linear Ener Model (deepmodeling#4194)

  Show description for 61f1681
  

  anyangml

  and

  pre-commit-ci[bot]

  authored
  61f1681

• chore: cache deserialized_module and script_module (deepmodeling#4196)

  Show description for 2ca1c06
  njzjz

  authored
  2ca1c06

• chore(ci): skip more tests on GPU CI (deepmodeling#4200)

  Show description for 8174cf1
  njzjz

  authored
  8174cf1

Commits on Oct 13, 2024

• chore(tf): filter TF deprecation warnings (deepmodeling#4199)

  Show description for c10bc3c
  njzjz

  authored
  c10bc3c

• feat(jax/array-api): energy fitting (deepmodeling#4204)

  Show description for 8279cca
  njzjz

  authored
  8279cca

Commits on Oct 14, 2024

• Chore: refactor get standard model (deepmodeling#4205)

  Show description for a1f8672
  

  anyangml

  and

  pre-commit-ci[bot]

  authored
  a1f8672

• fix tensorflow bug

  iProzd

  committed
  2c66443

• fix mag force bug

  iProzd

  committed
  4f3d9d4

Commits on Oct 15, 2024

• ci: pin ubuntu to 22.04 (deepmodeling#4213)

  Show description for 6fe8dde
  njzjz

  authored
  6fe8dde

• feat(pt): support DeepEval.eval_descriptor (deepmodeling#4214)

  Show description for 48f8a1e
  njzjz

  authored
  48f8a1e

• fix: fix average training time for restart (deepmodeling#4212)

  Show description for 5c092e6
  njzjz

  authored
  5c092e6

• fix(pt): keep mapping not none during lmp steps when nghost == 0 (deepmodeling#4209)

  Show description for 16172e6
  CaRoLZhangxy

  authored
  16172e6

• [pre-commit.ci] auto fixes from pre-commit.com hooks

  Show description for d24d7e7
  pre-commit-ci[bot]

  committed
  d24d7e7

• Update c_api.h

  iProzd

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  593bf81

• Update c_api.h

  iProzd

  committed
  3466e34

Commits on Oct 16, 2024

• feat(jax/array-api): se_e2_a (deepmodeling#4217)

  Show description for cfb4731
  

  njzjz

  and

  coderabbitai[bot]

  authored
  cfb4731

• feat(jax/array-api): DOS fitting (deepmodeling#4218)

  Show description for 5050f61
  

  njzjz

  and

  coderabbitai[bot]

  authored
  5050f61

• fix(pt): make PT training step idx consistent with TF (deepmodeling#4221)

  Show description for d7d2210
  

  njzjz

  and

  pre-commit-ci[bot]

  authored
  d7d2210

• Chore(pt): refactor the command function interface (deepmodeling#4225)

  Show description for af86b57
  

  iProzd

  and

  pre-commit-ci[bot]

  authored
  af86b57

Commits on Oct 17, 2024

• Chore(pt):rm old pt implementation (deepmodeling#4223)

  Show description for 2871fec
  

  iProzd

  and

  pre-commit-ci[bot]

  authored
  2871fec

• chore(lmp): add LAMMPS DPA-2 nopbc tests (deepmodeling#4220)

  Show description for 1e1090a
  njzjz

  authored
  1e1090a

• chore: move LearningRateExp to deepmd.utils.learning_rate (deepmodeling#4219)

  Show description for cc4b23d
  njzjz

  authored
  cc4b23d

Commits on Oct 18, 2024

• extend sendlist nlist and other tensors but still bugs

  CaRoLZhangxy

  committed
  c3a4f3e

• [pre-commit.ci] auto fixes from pre-commit.com hooks

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  committed
  e2e1e55

Commits on Oct 20, 2024

• fix(pt): remove deprecating torch.norm (deepmodeling#4233)

  Show description for c2944eb
  

  wanghan-iapcm

  and

  Han Wang

  authored
  c2944eb

Commits on Oct 21, 2024

• revert extend sendlist nlist

  iProzd

  committed
  cf85275

• fix spin communication in lammps

  iProzd

  committed
  1d6defe

• Merge branch 'devel' into spin_lmp

  Show description for 2a38025
  iProzd

  authored
  2a38025

• [pre-commit.ci] auto fixes from pre-commit.com hooks

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  pre-commit-ci[bot]

  committed
  e5c0ecf

Commits on Oct 22, 2024

• Update spin_model.py

  iProzd

  committed
  85c934b

• Update spin.py

  iProzd

  committed
  35fd1c6

• [pre-commit.ci] auto fixes from pre-commit.com hooks

  Show description for 11aeb17
  pre-commit-ci[bot]

  committed
  11aeb17

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#4235)

  Show description for b4701da
  pre-commit-ci[bot]

  authored
  b4701da

• add ut for spin c++

  iProzd

  committed
  6c5cb1d

• [pre-commit.ci] auto fixes from pre-commit.com hooks

  Show description for 474a2b0
  pre-commit-ci[bot]

  committed
  474a2b0

• bump version

  iProzd

  committed
  114898f

Commits on Oct 23, 2024

• feat(jax): energy model (no grad support) (deepmodeling#4226)

  Show description for c2515ed
  njzjz

  authored
  c2515ed

• docs: fix docs for CMAKE_ARGS (deepmodeling#4238)

  Show description for dccb0e5
  njzjz

  authored
  dccb0e5

• fix(pt): set weights_only=True for torch.load (deepmodeling#4147)

  Show description for 911f41b
  

  njzjz

  and

  pre-commit-ci[bot]

  authored
  911f41b

• docs: fix parameter links (deepmodeling#4239)

  Show description for b8e57f2
  

  njzjz

  and

  pre-commit-ci[bot]

  authored
  b8e57f2

• fix(cc): fix message passing when nghost is 0 and send list is empty (deepmodeling#4237)

  Show description for 18026eb
  

  CaRoLZhangxy

  and

  pre-commit-ci[bot]

  authored
  18026eb

• feat(pt): support CPU parallel training with PT (deepmodeling#4224)

  Show description for a74d963
  

  iProzd

  and

  pre-commit-ci[bot]

  authored
  a74d963

• ci: limit downloaded files in build_docker (deepmodeling#4242)

  Show description for 8e77785
  njzjz

  authored
  8e77785

• fix(pt): make int rcut safe after jit op (deepmodeling#4222)

  Show description for b78832d
  

  iProzd

  and

  pre-commit-ci[bot]

  authored
  b78832d

• style: enable TorchFix in pre-commit (deepmodeling#4230)

  Show description for 0fa1b43
  njzjz

  authored
  0fa1b43

• Chore(pt): slim uts for dpa1 (deepmodeling#4244)

  Show description for c2d0560
  

  3 peopleauthored
  c2d0560

• style: extend no-explicit-dtype check to xp and jnp (deepmodeling#4247)

  Show description for 0f817e1
  njzjz

  authored
  0f817e1

Commits on Oct 24, 2024

• fix(np/pt): explicit dtype and device. (deepmodeling#4241)

  Show description for c870ccf
  

  4 peopleauthored
  c870ccf

• feat(jax): checkpoint I/O (deepmodeling#4236)

  Show description for 4d50048
  

  njzjz

  and

  pre-commit-ci[bot]

  authored
  4d50048

• ci: bump TF to 2.18, PT to 2.5 (deepmodeling#4228)

  Show description for 02580c2
  njzjz

  authored
  02580c2

Commits on Oct 25, 2024

• ci: bump tensorflow/build image to 2.18 (deepmodeling#4252)

  Show description for a66afd3
  njzjz

  authored
  a66afd3

Commits on Oct 26, 2024

• feat(pt): support loss plugin for external package (deepmodeling#4248)

  Show description for 659f90d
  ChiahsinChu

  authored
  659f90d

• feat(jax/array-api): se_e2_r (deepmodeling#4257)

  Show description for fa61d69
  

  njzjz

  and

  coderabbitai[bot]

  authored
  fa61d69

• Merge branch 'devel' into spin_lmp

  Show description for fef13f5
  iProzd

  authored
  fef13f5

• feat(pt): support use_aparam_as_mask for pt backend (deepmodeling#4246)

  Show description for 5394854
  ChiahsinChu

  authored
  5394854

• fix(tf): fix compress suffix in DescrptDPA1Compat (deepmodeling#4243)

  Show description for 13e247e
  

  iProzd

  and

  pre-commit-ci[bot]

  authored
  13e247e

Commits on Oct 28, 2024

• ci: skip test_data_equal on the GPU machine (deepmodeling#4260)

  Show description for aba932c
  njzjz

  authored
  aba932c

• feat(dev): setup devcontainer for developers (deepmodeling#4263)

  Show description for 39cddd4
  njzjz

  authored
  39cddd4

• fix(pt): set device for PT C++ (deepmodeling#4261)

  Show description for 04e1159
  njzjz

  authored
  04e1159

• docs: fix word spellings (deepmodeling#4264)

  Show description for 8f546cf
  

  njzjz

  and

  wanghan-iapcm

  authored
  8f546cf

• docs: document the floating-point precision of the model (deepmodeling#4240)

  Show description for 40b3ea1
  njzjz

  authored
  40b3ea1

Commits on Oct 29, 2024

• fix(lmp): apply NEIGHMASK to neighbor list (deepmodeling#4269)

  Show description for 95f0ed5
  njzjz

  authored
  95f0ed5

• docs: replace sphinx-rtd-theme with sphinx-book-theme (deepmodeling#4266)

  Show description for abd1c9c
  

  3 peopleauthored
  abd1c9c

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#4268)

  Show description for b647547
  pre-commit-ci[bot]

  authored
  b647547

• feat(jax): neighbor stat (deepmodeling#4258)

  Show description for 82aaa0d
  

  njzjz

  and

  coderabbitai[bot]

  authored
  82aaa0d

• docs: document JAX backend (deepmodeling#4259)

  Show description for dd36e6c
  njzjz

  authored
  dd36e6c

• feat(jax): force & virial (deepmodeling#4251)

  Show description for 159361d
  njzjz

  authored
  159361d

Commits on Oct 30, 2024

• feat(jax): freeze to StableXLO & DeepEval (deepmodeling#4256)

  Show description for d165fee
  

  njzjz

  and

  coderabbitai[bot]

  authored
  d165fee

Commits on Oct 31, 2024

• Spin lmp nlist (#35)

  Show description for d4c7d1a
  hztttt

  authored
  d4c7d1a

• Merge branch 'devel' into spin_lmp

  Show description for 3afc2fd
  iProzd

  authored
  3afc2fd

• add deepspin pair style (#36)

  iProzd

  authored
  9e82b8d

• [pre-commit.ci] auto fixes from pre-commit.com hooks

  Show description for 5a9a0a0
  pre-commit-ci[bot]

  committed
  5a9a0a0

• Update pair_deepmd.cpp

  iProzd

  committed
  605fb9b

• [pre-commit.ci] auto fixes from pre-commit.com hooks

  Show description for 2cc6d8a
  pre-commit-ci[bot]

  committed
  2cc6d8a

• Update plugin

  iProzd

  committed
  a0b7996

• fix(lmp): update print_summary (deepmodeling#4271)

  Show description for 0cee887
  

  njzjz

  and

  pre-commit-ci[bot]

  authored
  0cee887

• feat(jax/array-api): hybrid descriptor (deepmodeling#4275)

  Show description for 737f7c8
  njzjz

  authored
  737f7c8

• feat(jax/array-api): dipole/polarizability fitting (deepmodeling#4278)

  Show description for 8e27d2f
  njzjz

  authored
  8e27d2f

• fix(dptest): Wrong dptest results except for energy head (deepmodeling#4280)

  Show description for cdad312
  

  Chengqian-Zhang

  and

  pre-commit-ci[bot]

  authored
  cdad312

• Print the reminder for the illegal memory error in the AutoBatchSize under tf (deepmodeling#4283)

  Show description for 0d13911
  

  Yi-FanLi

  and

  pre-commit-ci[bot]

  authored
  0d13911

• feat(dpmodel/jax): add entry point for dpmodel and jax backend (deepmodeling#4284)

  Show description for 9c767ad
  njzjz

  authored
  9c767ad

• fix(dpmodel/jax): fix fparam and aparam support in DeepEval (deepmodeling#4285)

  Show description for ff04d8b
  njzjz

  authored
  ff04d8b

Commits on Nov 1, 2024

• fix(lmp): add pair_deepmd_index arg to fix dplr for multiple deepmd pairs (deepmodeling#4274)

  Show description for 704db2f
  njzjz

  authored
  704db2f

• fix spin

  iProzd

  committed
  3dc6fff

• feat(jax/array-api): property fitting (deepmodeling#4287)

  Show description for a468819
  

  njzjz

  and

  pre-commit-ci[bot]

  authored
  a468819

• Feat: Add consistency test for ZBL between dp and pt (deepmodeling#4292)

  Show description for 5c32147
  

  anyangml

  and

  pre-commit-ci[bot]

  authored
  5c32147

• feat(jax/array-api): se_e3 (deepmodeling#4286)

  Show description for eb2832b
  njzjz

  authored
  eb2832b

• Merge branch 'devel' into spin_lmp

  Show description for 36aee8d
  iProzd

  authored
  36aee8d

• Add 4 pt descriptor compression (deepmodeling#4227)

  Show description for 8355947
  

  3 peopleauthored
  8355947

• Update pair_base.cpp

  iProzd

  committed
  c3bf841

• Update test_deeppot_tf_spin.cc

  iProzd

  committed
  5451acd

• [pre-commit.ci] auto fixes from pre-commit.com hooks

  Show description for 319493a
  pre-commit-ci[bot]

  committed
  319493a

• Update build_lammps.sh

  iProzd

  committed
  b1e4a03

Commits on Nov 2, 2024

• feat(jax/array-api): se_t_tebd (deepmodeling#4288)

  Show description for 6a75c6b
  njzjz

  authored
  6a75c6b

• feat(jax/array-api): se_atten_v2 (deepmodeling#4289)

  Show description for e1c868e
  njzjz

  authored
  e1c868e

• feat(jax): atomic virial (deepmodeling#4290)

  Show description for fb41a4f
  

  njzjz

  and

  pre-commit-ci[bot]

  authored
  fb41a4f

• ci: install GPU JAX in GPU CI (deepmodeling#4293)

  Show description for f129cff
  njzjz

  authored
  f129cff

• Enable Hybrid Descriptor to be compressed (deepmodeling#4297)

  Show description for 6bc730f
  

  cherryWangY

  and

  pre-commit-ci[bot]

  authored
  6bc730f

• feat(jax/array-api): DPA-2 (deepmodeling#4294)

  Show description for 25bb821
  

  4 peopleauthored
  25bb821

• Add compression API to BaseModel and AtomicModel (deepmodeling#4298)

  Show description for bfbe2ed
  

  cherryWangY

  and

  pre-commit-ci[bot]

  authored
  bfbe2ed

Commits on Nov 4, 2024

• feat(jax): zbl (deepmodeling#4301)

  Show description for 7aaf284
  njzjz

  authored
  7aaf284

• reformat C/C++ interface

  iProzd

  committed
  de6abef

• rm dead code

  iProzd

  committed
  799b4e5

• fix ut

  iProzd

  committed
  643e202

• add virtual methods

  iProzd

  committed
  fb4dfe0

• feat(jax): export call_lower to SavedModel via jax2tf (deepmodeling#4254)

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  njzjz

  authored
  38815b3

Commits on Nov 5, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#4310)

  Show description for 4b73fbe
  pre-commit-ci[bot]

  authored
  4b73fbe

• fix(cmake): Replace deprecated FetchContent_Populate with FetchContent_MakeAvailable (deepmodeling#4309)

  Show description for 9ed0397
  

  njzjz

  and

  pre-commit-ci[bot]

  authored
  9ed0397

• fix(jax): calculate virial in call_lower (deepmodeling#4304)

  Show description for dabedd2
  njzjz

  authored
  dabedd2

• fix memory leak

  iProzd

  committed
  d1fd284

• add virtual methods

  iProzd

  committed
  99e1e05

• Update deepmd.hpp

  iProzd

  committed
  ae98964

• rename compute_spin to compute

  iProzd

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  3e7501e

• update nopbc test

  iProzd

  committed
  2c4ca0d

Commits on Nov 6, 2024

• fix(jax): fix several serialization and jit issues for DPA-2 (deepmodeling#4315)

  Show description for 914b1f9
  njzjz

  authored
  914b1f9

• fix(lmp): add pair_deepmd_index key to is_key function in dplr (deepmodeling#4313)

  Show description for 65aac64
  

  njzjz

  and

  pre-commit-ci[bot]

  authored
  65aac64

• fix: make sure head can be used in DeepPot (deepmodeling#4312)

  Show description for 430dfa9
  

  wangzyphysics

  and

  pre-commit-ci[bot]

  authored
  430dfa9

• fix lmp uts and rename pair base

  iProzd

  committed
  7eab6cc

• add old c api

  iProzd

  committed
  0965a70

• rename base to backend

  iProzd

  committed
  af09efd

• rename model filename in lammps tests

  Show description for a532c33
  njzjz

  committed
  a532c33

Commits on Nov 7, 2024

• fix dplr: support initializing from a restart file (deepmodeling#4084)

  Show description for 9699349
  

  Yi-FanLi

  and

  pre-commit-ci[bot]

  authored
  9699349

• add tf nlist nopbc UT for spin

  iProzd

  committed
  919654e

• add tf lmp nopbc UT for spin

  iProzd

  committed
  c30091b

• fix torch lmp UT bug

  

  hztttt

  authored and

  iProzd

  committed
  10b163e

• Merge branch 'devel' into spin_lmp

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