Skip to content

Pull requests: deepmodeling/dpdata

New pull request New
32 Open 691 Closed
32 Open 691 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

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
ProTip! Exclude everything labeled bug with -label:bug.