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Pull requests: deepmodeling/dpdata
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fix "ValueError: could not convert string to float: 'ATOMIC_POSITIONS'"
#721
opened Sep 13, 2024 by
Youhaojen
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quipGapXYZ: add unit convert and tag synonym matching
#678
opened Jul 3, 2024 by
SchrodingersCattt
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Add
post_func_skip_list to control execution of post functions
#644
opened Apr 19, 2024 by
ZLI-afk
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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
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fix #359: read atom names from POTCAR if not present in OUTCAR
#443
opened Mar 30, 2023 by
hoba87
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Raise error when from_deepmd_npy_mixed with not-a-directory para.
#432
opened Mar 12, 2023 by
iProzd
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discriminate frames with virials labels in Multisystem class
#294
opened May 24, 2022 by
PKUfjh
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Added the possibility of reading compressed vasprun.xml files.
#130
opened Mar 8, 2021 by
hyllios
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What’s not been updated in a month: updated:<2024-10-14.