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Pull requests: deepmodeling/dpdata

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Pull requests list

chore: fix benchmark import
#796 opened Feb 20, 2025 by njzjz • Draft
2
add support for spin, DeltaSpin and LAMMPS SPIN
#728 opened Sep 20, 2024 by yangtengleo • Changes requested
30
fix "ValueError: could not convert string to float: 'ATOMIC_POSITIONS'"
#721 opened Sep 13, 2024 by Youhaojen • Changes requested
8
quipGapXYZ: add unit convert and tag synonym matching
#678 opened Jul 3, 2024 by SchrodingersCattt • Changes requested
21
improve: ase try to get virials from different sources
#660 opened May 17, 2024 by link89
20
Add post_func_skip_list to control execution of post functions
#644 opened Apr 19, 2024 by ZLI-afk • Changes requested
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 • Changes requested
2
add new format : qe/pw/md
#472 opened May 18, 2023 by pee8379 • Changes requested
2
fix #359: read atom names from POTCAR if not present in OUTCAR
#443 opened Mar 30, 2023 by hoba87 • Changes requested
8
Raise error when from_deepmd_npy_mixed with not-a-directory para.
#432 opened Mar 12, 2023 by iProzd • Changes requested
2
discriminate frames with virials labels in Multisystem class
#294 opened May 24, 2022 by PKUfjh
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
1
dpdata label system read ase db file
#115 opened Sep 9, 2020 by jwz360 • Changes requested
4
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