v0.13.0

Highlights

DP-GEN v0.13.0 adds the support for multiple backends introduced in DeePMD-kit v3.0.0, via train_backend option (set to tensorflow or pytorch).

What's Changed

New features

• add option to select backends TF/PT by @thangckt in #1545
  • feat: support jax backend (although the JAX training hasn't been supported by DeePMD-kit) by @njzjz in #1671
• Modify the post_fp_cp2k function to generate multisystem data. Allows to run different system at one single iteration model_devi step. by @dulinhan in #1513
• support fparam in lmp template by @mingzhong15 in #1662

Enhancement

• remove conda directory since not being maintained by @njzjz in #1516
• feat(build): Add Git archives version files by @njzjz-bot in #1517
• fix broken test by @njzjz in #1538
• Simplify API version validation by @thangckt in #1556
• chore: add the mlp_engine option by @njzjz in #1576
• chore: ban module-level import of pymatgen by @njzjz in #1597
• Improve function pert_scaled by @thangckt in #1563

Bugfix

• Change default deepmd_version and make the screen output complete by @scott-5 in #1641
• avoid syntax warning for "{" and "}" by @Yi-FanLi in #1539
• fix pre-commit errors by @njzjz in #1540
• fix: hard-coded model name in gromacs model devi calculation by @wanghan-iapcm in #1544
• fix: fix SyntaxWarning: invalid escape sequence by @njzjz in #1550
• Fix exception message by @wanghan-iapcm in #1554
• fix: remove ref-names from .git_archival.txt by @njzjz-bot in #1578
• fix: fix typo in run_train by @njzjz in #1581
• fix: fix dtype of keywords_high_multiplicity by @njzjz in #1582
• fix: skip setting seed when descriptor/fitting_net doesn't exist by @njzjz in #1584
• fix: fix checkpoint filename for the PyTorch backend by @njzjz in #1585
• fix: fix UnboundLocalError in _select_by_model_devi_standard by @njzjz in #1587
• fix: fix PyTorch model extension in simplify by @njzjz in #1596
• fix: support shuffle_poscar for other formats by @njzjz in #1610
• solve Path error on Windows by @thangckt in #1627
• fix: UT bug exposed by upgraded dpdata by @wanghan-iapcm in #1636
• fix: compare pwscf energy by relative error by @wanghan-iapcm in #1643

Documentation

• docs: setup uv for readthedocs by @njzjz in #1524
• docs: remove set_prefix by @njzjz in #1537
• docs: pin sphinx-argparse to < 0.5.0 by @njzjz-bot in #1591
• docs(deps): pin sphinx_rtd_theme to >=0.6 by @njzjz in #1615
• docs: update DeepModeling URLs by @njzjz-bot in #1637
• docs: replace sphinx-rtd-theme with sphinx-book-theme by @njzjz-bot in #1657

CI/CD

• ci: setup uv by @njzjz in #1522
• ci: test against numpy v2 by @njzjz in #1614
• ci: bump pymatgen-analysis-defects and skip failed tests by @njzjz in #1659
• chore: skip failed tests by @njzjz in #1670

Dependency updates

• build(deps): bump actions/checkout from 2 to 4 by @dependabot in #1509
• build(deps): bump actions/setup-python from 2 to 5 by @dependabot in #1508
• build(deps): bump codecov/codecov-action from 4 to 5 by @dependabot in #1673

New Contributors

• @dependabot made their first contribution in #1509
• @dulinhan made their first contribution in #1513
• @thangckt made their first contribution in #1545
• @scott-5 made their first contribution in #1641
• @mingzhong15 made their first contribution in #1662

Full Changelog: v0.12.1...v0.13.0