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Pull requests: deepmodeling/dpdata

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Pull requests list

fix(vasp): collect OUTCAR files from multiple directories dpdata size:M This PR changes 30-99 lines, ignoring generated files. vasp
#1034 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
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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…
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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…
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fix(gromacs): preserve first-seen element order dpdata size:XS This PR changes 0-9 lines, ignoring generated files.
#1031 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
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fix(vasp): skip malformed OUTCAR force frames bug Something isn't working dpdata size:M This PR changes 30-99 lines, ignoring generated files. vasp
#1030 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
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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…
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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
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docs: refresh project metadata and references documentation dpdata size:S This PR changes 10-29 lines, ignoring generated files.
#1027 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
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chore(release): pin PyPI workflow actions dpdata github_actions Pull requests that update GitHub Actions code size:XS This PR changes 0-9 lines, ignoring generated files.
#1026 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
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test(ase): re-enable trajectory multisystem coverage dpdata size:XS This PR changes 0-9 lines, ignoring generated files.
#1025 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
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fix(amber): omit malformed SQM force labels bug Something isn't working size:XS This PR changes 0-9 lines, ignoring generated files.
#1023 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
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fix(pwmat): use selected frame cell for coordinates dpdata size:XS This PR changes 0-9 lines, ignoring generated files.
#1021 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
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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…
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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…
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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…
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fix(driver): preserve hybrid driver configs dpdata lgtm This PR has been approved by a maintainer size:S This PR changes 10-29 lines, ignoring generated files.
#1017 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
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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…
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fix(system): copy first append and support absolute paths dpdata lgtm This PR has been approved by a maintainer size:XS This PR changes 0-9 lines, ignoring generated files.
#1015 opened Jul 16, 2026 by njzjz-bot Contributor Loading…
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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…
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feat(lmdb): align backend with DeePMD-kit deepmd DeePMD-kit format enhancement New feature or request lgtm This PR has been approved by a maintainer size:L This PR changes 100-499 lines, ignoring generated files.
#1012 opened Jul 12, 2026 by OutisLi Loading…
5 tasks done
31
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…
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chore: move LMDB imports into methods for performance
#945 opened Feb 27, 2026 by njzjz Member • Draft
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fix(vasp): add robust error handling for float conversions in POSCAR and OUTCAR parsing
#890 opened Sep 3, 2025 by Copilot AI • Draft
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@njzjz
feat(qe): Add support for ibrav > 1 in Quantum Espresso SCF parser
#884 opened Aug 29, 2025 by Copilot AI • Draft
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@njzjz
fix(vasp): improve robustness of OUTCAR ML parsing for cell data extraction
#883 opened Aug 29, 2025 by Copilot AI • Draft
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@njzjz
ProTip! Updated in the last three days: updated:>2026-07-13.