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merge devel to master (v0.13.0)#1676

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njzjz merged 69 commits intodeepmodeling:masterdeepmodeling/dpgen:masterfrom njzjz:devel-0.13.0-2njzjz/dpgen:devel-0.13.0-2Copy head branch name to clipboardNov 23, 2024

+959-953

Commits

Commits on Apr 10, 2024

• merge master to devel (v0.12.1) (deepmodeling#1510)

  njzjz

  authored
  270ad63

• build(deps): bump actions/checkout from 2 to 4 (deepmodeling#1509)

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  dependabot[bot]

  authored
  d78d8ef

• build(deps): bump actions/setup-python from 2 to 5 (deepmodeling#1508)

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  dependabot[bot]

  authored
  d28dbe6

Commits on Apr 12, 2024

• Modify the post_fp_cp2k function to generate multisystem data. Allows to run different system at one single iteration model_devi step. (deepmodeling#1513)

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  3 peopleauthored
  db13fa6

Commits on Apr 13, 2024

• remove conda directory since not being maintained (deepmodeling#1516)

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  njzjz

  authored
  4424fa7

• feat(build): Add Git archives version files (deepmodeling#1517)

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  njzjz-bot

  authored
  ccab7fb

Commits on Apr 16, 2024

• ci: setup uv (deepmodeling#1522)

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  njzjz

  authored
  9c5566a

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1521)

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  pre-commit-ci[bot]

  authored
  7d6eed4

Commits on Apr 19, 2024

• docs: setup uv for readthedocs (deepmodeling#1524)

  Show description for c0faa58
  njzjz

  authored
  c0faa58

Commits on Apr 22, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1530)

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  pre-commit-ci[bot]

  authored
  b671420

Commits on May 7, 2024

• fix broken test (deepmodeling#1538)

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  njzjz

  authored
  f240e8b

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1533)

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  pre-commit-ci[bot]

  and

  wanghan-iapcm

  authored
  59e0f70

• avoid syntax warning for "\{" and "\}" (deepmodeling#1539)

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  Yi-FanLi

  and

  wanghan-iapcm

  authored
  62d4cf4

• docs: remove set_prefix (deepmodeling#1537)

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  3 peopleauthored
  d5dd205

• fix pre-commit errors (deepmodeling#1540)

  Show description for 8bf5778
  njzjz

  authored
  8bf5778

Commits on May 9, 2024

• fix: hard-coded model name in gromacs model devi calculation (deepmodeling#1544)

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  3 peopleauthored
  e13c186

Commits on May 11, 2024

• add option to select backends TF/PT (deepmodeling#1545)

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  3 peopleauthored
  9d29459

Commits on May 14, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1548)

  pre-commit-ci[bot]

  authored
  07f745b

Commits on May 16, 2024

• fix: fix SyntaxWarning: invalid escape sequence (deepmodeling#1550)

  Show description for cf29489
  njzjz

  authored
  cf29489

Commits on May 27, 2024

• Fix exception message (deepmodeling#1554)

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  wanghan-iapcm

  and

  Han Wang

  authored
  7491eb9

Commits on May 28, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1558)

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  pre-commit-ci[bot]

  authored
  54e48c6

Commits on May 29, 2024

• Simplify API version validation (deepmodeling#1556)

  Show description for c5812fb
  

  thangckt

  and

  pre-commit-ci[bot]

  authored
  c5812fb

Commits on Jun 4, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1566)

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  authored
  d98252d

Commits on Jun 11, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1568)

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  authored
  cf67ea8

Commits on Jul 1, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1569)

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  pre-commit-ci[bot]

  and

  njzjz

  authored
  7812b33

Commits on Jul 2, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1574)

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  pre-commit-ci[bot]

  authored
  8782483

Commits on Jul 6, 2024

• chore: add the mlp_engine option (deepmodeling#1576)

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  njzjz

  and

  pre-commit-ci[bot]

  authored
  e9a25fb

Commits on Jul 9, 2024

• fix: remove ref-names from .git_archival.txt (deepmodeling#1578)

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  njzjz-bot

  authored
  41a8d1b

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1579)

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  pre-commit-ci[bot]

  authored
  2f39d12

Commits on Jul 10, 2024

• fix: fix typo in run_train (deepmodeling#1581)

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  njzjz

  authored
  30bc1e5

Commits on Jul 13, 2024

• fix: fix dtype of keywords_high_multiplicity (deepmodeling#1582)

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  njzjz

  authored
  5044565

• fix: skip setting seed when descriptor/fitting_net doesn't exist (deepmodeling#1584)

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  njzjz

  authored
  7f14124

• fix: fix checkpoint filename for the PyTorch backend (deepmodeling#1585)

  Show description for 13dc51f
  njzjz

  authored
  13dc51f

Commits on Jul 15, 2024

• fix: fix UnboundLocalError in _select_by_model_devi_standard (deepmodeling#1587)

  Show description for a33e270
  njzjz

  authored
  a33e270

Commits on Jul 16, 2024

• docs: pin sphinx-argparse to < 0.5.0 (deepmodeling#1591)

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  njzjz-bot

  authored
  1f2c67c

Commits on Jul 18, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1589)

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  pre-commit-ci[bot]

  and

  wanghan-iapcm

  authored
  8f78294

Commits on Jul 19, 2024

• chore: ban module-level import of pymatgen (deepmodeling#1597)

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  njzjz

  authored
  3a1ed00

• fix: fix PyTorch model extension in simplify (deepmodeling#1596)

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  njzjz

  and

  wanghan-iapcm

  authored
  b309304

Commits on Jul 23, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1598)

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  authored
  c4552bd

Commits on Aug 3, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1604)

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  pre-commit-ci[bot]

  authored
  cdfef61

• fix: support shuffle_poscar for other formats (deepmodeling#1610)

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  njzjz

  authored
  39115f2

Commits on Aug 6, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1612)

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  pre-commit-ci[bot]

  authored
  65d1977

Commits on Aug 9, 2024

• docs(deps): pin sphinx_rtd_theme to >=0.6 (deepmodeling#1615)

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  njzjz

  authored
  8d90864

• ci: test against numpy v2 (deepmodeling#1614)

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  njzjz

  authored
  6c09e5f

Commits on Aug 13, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1616)

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  pre-commit-ci[bot]

  authored
  dd4c82b

Commits on Aug 20, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1622)

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  pre-commit-ci[bot]

  authored
  08c8f9e

Commits on Aug 27, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1625)

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  pre-commit-ci[bot]

  authored
  afc6e34

• Improve function pert_scaled (deepmodeling#1563)

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  thangckt

  and

  pre-commit-ci[bot]

  authored
  e285ab3

Commits on Aug 28, 2024

• solve Path error on Windows (deepmodeling#1627)

  Show description for c3cb6ce
  

  thangckt

  and

  pre-commit-ci[bot]

  authored
  c3cb6ce

Commits on Sep 3, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1631)

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  pre-commit-ci[bot]

  authored
  ed76304

Commits on Sep 10, 2024

• fix: UT bug exposed by upgraded dpdata (deepmodeling#1636)

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  wanghan-iapcm

  and

  Han Wang

  authored
  7029065

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1635)

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  pre-commit-ci[bot]

  and

  njzjz

  authored
  87d03c2

Commits on Sep 11, 2024

• docs: update DeepModeling URLs (deepmodeling#1637)

  Show description for c6ef08e
  njzjz-bot

  authored
  c6ef08e

Commits on Sep 18, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1638)

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  pre-commit-ci[bot]

  authored
  b5c6ea0

Commits on Sep 24, 2024

• fix: compare pwscf energy by relative error (deepmodeling#1643)

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  3 peopleauthored
  453b49f

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1642)

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  pre-commit-ci[bot]

  and

  wanghan-iapcm

  authored
  1c1e385

Commits on Sep 29, 2024

• Change default deepmd_version and make the screen output complete (deepmodeling#1641)

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  scott-5

  authored
  4a3775d

Commits on Oct 2, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1647)

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  pre-commit-ci[bot]

  authored
  1d60b27

Commits on Oct 8, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1650)

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  pre-commit-ci[bot]

  authored
  1c89cd2

Commits on Oct 22, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1655)

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  pre-commit-ci[bot]

  authored
  f303aa8

Commits on Nov 4, 2024

• ci: bump pymatgen-analysis-defects and skip failed tests (deepmodeling#1659)

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  njzjz

  authored
  552b689

Commits on Nov 5, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1658)

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  pre-commit-ci[bot]

  authored
  8629433

Commits on Nov 6, 2024

• docs: replace sphinx-rtd-theme with sphinx-book-theme (deepmodeling#1657)

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  3 peopleauthored
  0f7e15c

Commits on Nov 15, 2024

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1667)

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  pre-commit-ci[bot]

  authored
  c2db0fa

Commits on Nov 23, 2024

• chore: skip failed tests (deepmodeling#1670)

  Show description for b72b25d
  

  njzjz

  and

  pre-commit-ci[bot]

  authored
  b72b25d

• merge deepmodeling#1662 to devel (deepmodeling#1669)

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  njzjz

  authored
  a5bf532

• feat: support jax backend (deepmodeling#1671)

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  njzjz

  and

  coderabbitai[bot]

  authored
  eecac81

• build(deps): bump codecov/codecov-action from 4 to 5 (deepmodeling#1673)

  dependabot[bot]

  authored
  130add5

• [pre-commit.ci] pre-commit autoupdate (deepmodeling#1674)

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  pre-commit-ci[bot]

  and

  njzjz

  authored
  c4f05db