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Pull requests: deepmodeling/dpdata

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Pull requests list

feat(extxyz): support stress header, improve robustness and ASE compatibility dpdata enhancement New feature or request size:L This PR changes 100-499 lines, ignoring generated files.
#983 opened Jun 23, 2026 by SchrodingersCattt Contributor Loading…
1
5
fix: skip empty frame properties when dumping deepmd format (#977) abacus bug Something isn't working deepmd DeePMD-kit format dpdata lgtm This PR has been approved by a maintainer size:S This PR changes 10-29 lines, ignoring generated files.
#982 opened Jun 22, 2026 by wanghan-iapcm Contributor Loading…
1
7
feat(deepmd): add hdf5 mixed format deepmd DeePMD-kit format dpdata enhancement New feature or request lgtm This PR has been approved by a maintainer size:XL This PR changes 500-999 lines, ignoring generated files.
#981 opened Jun 20, 2026 by njzjz Member Loading…
12
fix(serialization): remove monty dependency dependencies Pull requests that update a dependency file dpdata size:L This PR changes 100-499 lines, ignoring generated files.
#979 opened Jun 19, 2026 by njzjz Member Loading…
10
[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.
#972 opened May 18, 2026 by pre-commit-ci Bot Loading…
2
chore: move LMDB imports into methods for performance
#945 opened Feb 27, 2026 by njzjz Member • Draft
3
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(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(schnetpack): add enhanced ASE database format support for robust SchNetPack compatibility
#879 opened Aug 29, 2025 by Copilot AI • Draft
@njzjz
6
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
Fix MultiSystems loading of unlabeled data from deepmd/npy/mixed format
#874 opened Aug 26, 2025 by Copilot AI • Draft
1
@njzjz
Implement efficient trajectory frame reading for LAMMPS dump files
#868 opened Aug 22, 2025 by Copilot AI • Draft
1
@njzjz
quipGapXYZ: add unit convert and tag synonym matching
#678 opened Jul 3, 2024 by SchrodingersCattt Contributor Loading…
21
Add post_func_skip_list to control execution of post functions
#644 opened Apr 19, 2024 by ZLI-afk Loading…
3
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 Contributor 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 Member Loading…
2
discriminate frames with virials labels in Multisystem class
#294 opened May 24, 2022 by PKUfjh Contributor Loading…
3
dpdata label system read ase db file
#115 opened Sep 9, 2020 by jwz360 Loading…
4
ProTip! Updated in the last three days: updated:>2026-06-20.