Skip to content

Pull requests: deepmodeling/dpdata

New pull request New
24 Open 638 Closed
24 Open 638 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

fix: Support CP2K 2025 output format for energy and forces (fixes #850) cp2k size:L This PR changes 100-499 lines, ignoring generated files.
#947 opened Feb 28, 2026 by newtontech Loading…
3
refactor: reorganize directory structure dpdata size:M This PR changes 30-99 lines, ignoring generated files.
#946 opened Feb 28, 2026 by newtontech Loading…
4
chore: move LMDB imports into methods for performance
#945 opened Feb 27, 2026 by njzjz • 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(fennol): add FeNNol format support with MultiSystems capability for ML training data
#878 opened Aug 29, 2025 by Copilot AI • Draft
1
@njzjz
2
feat(schnetpack): add enhanced ASE database format support for robust SchNetPack compatibility
#879 opened Aug 29, 2025 by Copilot AI • Draft
@njzjz
6
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
fix "ValueError: could not convert string to float: 'ATOMIC_POSITIONS'"
#721 opened Sep 13, 2024 by Youhaojen Loading…
8
quipGapXYZ: add unit convert and tag synonym matching
#678 opened Jul 3, 2024 by SchrodingersCattt Loading…
21
Add post_func_skip_list to control execution of post functions
#644 opened Apr 19, 2024 by ZLI-afk Loading…
3
docs: setup uv for readthedocs
#643 opened Apr 18, 2024 by njzjz • Draft
2
Enable loading of virials for 'qe/cp/traj' if prefix.str file is present qe
#583 opened Nov 30, 2023 by rashidrafeek Loading…
2
add new format : qe/pw/md
#472 opened May 18, 2023 by pee8379 Loading…
2
fix #359: read atom names from POTCAR if not present in OUTCAR
#443 opened Mar 30, 2023 by hoba87 Loading…
8
Raise error when from_deepmd_npy_mixed with not-a-directory para.
#432 opened Mar 12, 2023 by iProzd Loading…
2
discriminate frames with virials labels in Multisystem class
#294 opened May 24, 2022 by PKUfjh Loading…
3
supported non-orthogonal cells for amber/md
#276 opened May 8, 2022 by njzjz • Draft
@njzjz
2
dpdata label system read ase db file
#115 opened Sep 9, 2020 by jwz360 Loading…
4
ProTip! no:milestone will show everything without a milestone.