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Pull requests: deepmodeling/dpdata

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Pull requests list

fix(rdkit): avoid deprecated explicit valence API dpdata size:S This PR changes 10-29 lines, ignoring generated files.
#969 opened Apr 18, 2026 by njzjz-bot Contributor Loading…
1
9
Improve robustness of openmx/md cell parsing and support new output format dpdata enhancement New feature or request lgtm This PR has been approved by a maintainer size:M This PR changes 30-99 lines, ignoring generated files.
#967 opened Apr 18, 2026 by shigeandtomo Contributor Loading…
12
[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.
#965 opened Apr 6, 2026 by pre-commit-ci Bot Loading…
2
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 Member • 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(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
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
supported non-orthogonal cells for amber/md
#276 opened May 8, 2022 by njzjz Member • Draft
@njzjz
2
ProTip! Updated in the last three days: updated:>2026-04-25.