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Pull requests: deepmodeling/dpdata

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Pull requests list

feat(lammps): generate masses for lammps/lmp export enhancement New feature or request lammps size:M This PR changes 30-99 lines, ignoring generated files.
#963 opened Mar 31, 2026 by njzjz-bot Loading…
1
9
[pre-commit.ci] pre-commit autoupdate dependencies Pull requests that update a dependency file size:XS This PR changes 0-9 lines, ignoring generated files.
#962 opened Mar 30, 2026 by pre-commit-ci bot Loading…
2
docs(skills): add dpdata plugin skill documentation lgtm This PR has been approved by a maintainer size:L This PR changes 100-499 lines, ignoring generated files.
#954 opened Mar 15, 2026 by njzjz-bot Loading…
12
fix: Support CP2K 2025 output format for energy and forces (fixes #850) cp2k lgtm This PR has been approved by a maintainer size:L This PR changes 100-499 lines, ignoring generated files.
#947 opened Feb 28, 2026 by newtontech Loading…
9
refactor: reorganize directory structure dpdata size:M This PR changes 30-99 lines, ignoring generated files.
#946 opened Feb 28, 2026 by newtontech Loading…
6
chore: move LMDB imports into methods for performance
#945 opened Feb 27, 2026 by njzjz • Draft
3
feat: support zero-count elements in type_map for sort_atom_names
#912 opened Oct 28, 2025 by SchrodingersCattt Loading…
6
fix(vasp): add robust error handling for float conversions in POSCAR and OUTCAR parsing
#890 opened Sep 3, 2025 by Copilot AI • Draft
1
@njzjz
feat: do not output spin info for lmp format
#886 opened Aug 30, 2025 by OutisLi Loading…
@pxlxingliang
15
feat(qe): Add support for ibrav > 1 in Quantum Espresso SCF parser
#884 opened Aug 29, 2025 by Copilot AI • Draft
1
@njzjz
fix(vasp): improve robustness of OUTCAR ML parsing for cell data extraction
#883 opened Aug 29, 2025 by Copilot AI • Draft
1
@njzjz
feat(fennol): add FeNNol format support with MultiSystems capability for ML training data
#878 opened Aug 29, 2025 by Copilot AI • Draft
1
@njzjz
2
feat(schnetpack): add enhanced ASE database format support for robust SchNetPack compatibility
#879 opened Aug 29, 2025 by Copilot AI • Draft
@njzjz
6
Fix MultiSystems loading of unlabeled data from deepmd/npy/mixed format
#874 opened Aug 26, 2025 by Copilot AI • Draft
1
@njzjz
feat: add support for non-orthogonal cells in amber/md format
#870 opened Aug 23, 2025 by Copilot AI Loading…
1
@njzjz
11
Implement efficient trajectory frame reading for LAMMPS dump files
#868 opened Aug 22, 2025 by Copilot AI • Draft
1
@njzjz
fix "ValueError: could not convert string to float: 'ATOMIC_POSITIONS'"
#721 opened Sep 13, 2024 by Youhaojen Loading…
8
quipGapXYZ: add unit convert and tag synonym matching
#678 opened Jul 3, 2024 by SchrodingersCattt Loading…
21
Add post_func_skip_list to control execution of post functions
#644 opened Apr 19, 2024 by ZLI-afk Loading…
3
docs: setup uv for readthedocs
#643 opened Apr 18, 2024 by njzjz • Draft
2
Enable loading of virials for 'qe/cp/traj' if prefix.str file is present qe
#583 opened Nov 30, 2023 by rashidrafeek Loading…
2
add new format : qe/pw/md
#472 opened May 18, 2023 by pee8379 Loading…
2
fix #359: read atom names from POTCAR if not present in OUTCAR
#443 opened Mar 30, 2023 by hoba87 Loading…
8
Raise error when from_deepmd_npy_mixed with not-a-directory para.
#432 opened Mar 12, 2023 by iProzd Loading…
2
discriminate frames with virials labels in Multisystem class
#294 opened May 24, 2022 by PKUfjh Loading…
3
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