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Pull requests: deepmodeling/dpdata

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Pull requests list

[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.
#1038 opened Jul 20, 2026 by pre-commit-ci Bot Loading…
2
fix(dftbplus): parse all atoms instead of truncating to 4 bug Something isn't working dpdata size:M This PR changes 30-99 lines, ignoring generated files.
#1037 opened Jul 19, 2026 by abhi-0203 Loading…
1
6
docs(skills): expand extxyz format documentation in dpdata-cli skill documentation dpdata size:M This PR changes 30-99 lines, ignoring generated files.
#1036 opened Jul 17, 2026 by SchrodingersCattt Contributor Loading…
8
fix(vasp): collect OUTCAR files from multiple directories dpdata lgtm This PR has been approved by a maintainer size:M This PR changes 30-99 lines, ignoring generated files. vasp
#1034 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
5
fix(deepmd): expose unlabeled mixed-system loading deepmd DeePMD-kit format size:M This PR changes 30-99 lines, ignoring generated files.
#1033 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
6
fix(lammps): emit valid spin atom style sections dpdata lammps size:S This PR changes 10-29 lines, ignoring generated files.
#1032 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
6
fix(gromacs): preserve first-seen element order dpdata lgtm This PR has been approved by a maintainer size:XS This PR changes 0-9 lines, ignoring generated files.
#1031 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
4
fix(vasp): skip malformed OUTCAR force frames bug Something isn't working dpdata lgtm This PR has been approved by a maintainer size:M This PR changes 30-99 lines, ignoring generated files. vasp
#1030 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
4
fix(qe): honor angstrom cells without cel files dpdata qe size:M This PR changes 30-99 lines, ignoring generated files.
#1029 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
6
chore(typing): check nested dpdata packages dpdata github_actions Pull requests that update GitHub Actions code size:XS This PR changes 0-9 lines, ignoring generated files.
#1028 opened Jul 16, 2026 by njzjz-bot Contributor • Draft
1
5
chore(release): pin PyPI workflow actions dpdata github_actions Pull requests that update GitHub Actions code lgtm This PR has been approved by a maintainer size:XS This PR changes 0-9 lines, ignoring generated files.
#1026 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
4
fix(lammps): distinguish neutral charge and dipole columns bug Something isn't working lammps size:XS This PR changes 0-9 lines, ignoring generated files.
#1020 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
6
fix(vasp): interpret negative POSCAR scale as volume dpdata size:S This PR changes 10-29 lines, ignoring generated files. vasp
#1019 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
6
fix(dftbplus): parse all geometry and force rows bug Something isn't working dpdata lgtm This PR has been approved by a maintainer size:M This PR changes 30-99 lines, ignoring generated files.
#1018 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
4
fix(rdf): avoid mutating selection defaults bug Something isn't working dpdata lgtm This PR has been approved by a maintainer size:S This PR changes 10-29 lines, ignoring generated files.
#1016 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
3
fix(system): isolate sliced system metadata dpdata size:S This PR changes 10-29 lines, ignoring generated files.
#1014 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
1
10
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…
41
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
3
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
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