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Pull requests: deepmodeling/dpdata

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Pull requests list

add support for spin, DeltaSpin and LAMMPS SPIN
#728 opened Sep 20, 2024 by yangtengleo Loading…
30
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
improve: ase try to get virials from different sources
#660 opened May 17, 2024 by link89 Loading…
20
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
Added the possibility of reading compressed vasprun.xml files.
#130 opened Mar 8, 2021 by hyllios Loading…
1
dpdata label system read ase db file
#115 opened Sep 9, 2020 by jwz360 Loading…
4
ProTip! Adding no:label will show everything without a label.