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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.
#1053 opened Aug 3, 2026 by pre-commit-ciBotLoading…
2
chore(deps): bump CodSpeedHQ/action from 4 to 4.19.1 dependencies Pull requests that update a dependency file github_actions Pull requests that update GitHub Actions code size:XS This PR changes 0-9 lines, ignoring generated files.
#1052 opened Jul 31, 2026 by dependabotBotLoading…
2
fix(cp2k): say what is missing from an AIMD output directory bug Something isn't working cp2k size:M This PR changes 30-99 lines, ignoring generated files.
#1049 opened Jul 27, 2026 by njzjzMemberLoading…
1
10
fix(vasp): read every frame of an ML-only OUTCAR bug Something isn't working dpdata size:XS This PR changes 0-9 lines, ignoring generated files. vasp
#1048 opened Jul 27, 2026 by njzjzMemberLoading…
1
4
fix(vasp): report frames dropped for a missing OUTCAR energy size:S This PR changes 10-29 lines, ignoring generated files. vasp
#1047 opened Jul 27, 2026 by njzjzMemberLoading…
4
fix(vasp): warn when POTCAR and POSCAR species order disagree dpdata size:M This PR changes 30-99 lines, ignoring generated files. vasp
#1046 opened Jul 27, 2026 by njzjzMemberLoading…
1
6
fix(lammps): tolerate incomplete and commented dump frames bug Something isn't working lammps size:M This PR changes 30-99 lines, ignoring generated files.
#1045 opened Jul 27, 2026 by njzjzMemberLoading…
1
6
docs(formats): expand generated format reference documentation size:XXL This PR changes 1000+ lines, ignoring generated files.
#1044 opened Jul 25, 2026 by njzjzMemberLoading…
37
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 SchrodingersCatttContributorLoading…
16
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-botContributorLoading…
1
6
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-botContributorLoading…
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-botContributor • Draft
1
5
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-botContributorLoading…
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-botContributorLoading…
1
6
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 njzjzMemberLoading…
51
Add post_func_skip_list to control execution of post functions
#644 opened Apr 19, 2024 by ZLI-afkLoading…
3
Enable loading of virials for 'qe/cp/traj' if prefix.str file is present qe
#583 opened Nov 30, 2023 by rashidrafeekLoading…
2
add new format : qe/pw/md
#472 opened May 18, 2023 by pee8379ContributorLoading…
2
fix #359: read atom names from POTCAR if not present in OUTCAR
#443 opened Mar 30, 2023 by hoba87Loading…
8
Raise error when from_deepmd_npy_mixed with not-a-directory para.
#432 opened Mar 12, 2023 by iProzdMemberLoading…
2
discriminate frames with virials labels in Multisystem class
#294 opened May 24, 2022 by PKUfjhContributorLoading…
3
dpdata label system read ase db file
#115 opened Sep 9, 2020 by jwz360Loading…
4
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