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Pull requests: deepmodeling/dpdata

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Pull requests list

feat(lammps): load selected dump frames efficiently dpdata enhancement New feature or request lammps size:L This PR changes 100-499 lines, ignoring generated files.
#1041 opened Jul 22, 2026 by njzjz-bot Contributor Loading…
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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…
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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(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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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(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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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
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Add post_func_skip_list to control execution of post functions
#644 opened Apr 19, 2024 by ZLI-afk Loading…
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Enable loading of virials for 'qe/cp/traj' if prefix.str file is present qe
#583 opened Nov 30, 2023 by rashidrafeek Loading…
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add new format : qe/pw/md
#472 opened May 18, 2023 by pee8379 Contributor Loading…
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fix #359: read atom names from POTCAR if not present in OUTCAR
#443 opened Mar 30, 2023 by hoba87 Loading…
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Raise error when from_deepmd_npy_mixed with not-a-directory para.
#432 opened Mar 12, 2023 by iProzd Member Loading…
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discriminate frames with virials labels in Multisystem class
#294 opened May 24, 2022 by PKUfjh Contributor Loading…
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dpdata label system read ase db file
#115 opened Sep 9, 2020 by jwz360 Loading…
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