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deepmodeling
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dpdata
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
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[pre-commit.ci] pre-commit autoupdate
#677
pre-commit-ci[bot]
opened
1 day ago
2
add convertion for small type_map in deepmd system
#676
iProzd
closed
1 week ago
2
[pre-commit.ci] pre-commit autoupdate
#675
pre-commit-ci[bot]
closed
1 day ago
4
[pre-commit.ci] pre-commit autoupdate
#674
pre-commit-ci[bot]
closed
3 weeks ago
2
[BUG] convesion from cp2k output to deepMD format
#673
link796
opened
3 weeks ago
2
merge master to devel (v0.2.19)
#672
njzjz
closed
3 weeks ago
1
fix: use deepcopy when dumping mixed types
#671
iProzd
closed
3 weeks ago
3
[BUG] system cannot be appended to multi-systems if it has been dumped in mixed type format
#670
wanghan-iapcm
closed
3 weeks ago
0
abacus: fix bug in collecting force
#669
pxlxingliang
closed
1 day ago
5
v0.2.19
#668
njzjz
closed
3 weeks ago
1
fix: the replicate will fail if the atom types of system is not sorted
#667
wanghan-iapcm
closed
3 weeks ago
2
[pre-commit.ci] pre-commit autoupdate
#665
pre-commit-ci[bot]
closed
3 weeks ago
2
the structure file lammps.lmp can not be transformed to lammps.dump
#664
MumuMaster2021
opened
1 month ago
1
[pre-commit.ci] pre-commit autoupdate
#663
pre-commit-ci[bot]
closed
1 month ago
2
[BUG] The LabeledSystem would raise error when the abacus log file does not contain force
#662
floatingCatty
opened
1 month ago
3
style: enforce LF line ending
#661
njzjz
closed
1 month ago
3
improve: ase try to get virials from different sources
#660
link89
opened
1 month ago
3
chore: improve type annotations
#659
njzjz
closed
1 month ago
5
pref: lazy import modules
#658
njzjz
closed
1 month ago
4
Adding a function that could deal with the magnetic_force and spin when using the ABACUS's deltaspin module
#657
flinky-ai
closed
3 weeks ago
7
fix: complete periodic table
#656
iProzd
closed
1 month ago
2
docs: fix documentation build
#655
njzjz
closed
1 month ago
4
[pre-commit.ci] pre-commit autoupdate
#654
pre-commit-ci[bot]
closed
1 month ago
1
benchmark performance of import
#653
njzjz
closed
1 month ago
5
[BUG] Wrong cell shape when convert structure between `vasp/poscar` and `lammps/lmp`
#651
ZLI-afk
opened
1 month ago
3
[pre-commit.ci] pre-commit autoupdate
#650
pre-commit-ci[bot]
closed
1 month ago
1
support `python -m dpdata`
#649
njzjz
closed
2 months ago
2
[pre-commit.ci] pre-commit autoupdate
#648
pre-commit-ci[bot]
closed
2 months ago
1
fix: fix invalid escape sequence
#647
njzjz
closed
2 months ago
2
Add function description: apply_type_map
#646
dulinhan
closed
2 months ago
2
[pre-commit.ci] pre-commit autoupdate
#645
pre-commit-ci[bot]
closed
2 months ago
1
Add `post_func_skip_list` to control execution of post functions
#644
ZLI-afk
opened
2 months ago
1
docs: setup uv for readthedocs
#643
njzjz
opened
2 months ago
2
[Feature Request]
#642
ZLI-afk
opened
2 months ago
0
CI: setup uv
#639
njzjz
closed
2 months ago
6
[pre-commit.ci] pre-commit autoupdate
#638
pre-commit-ci[bot]
closed
2 months ago
1
[Record] Support dpdata by submitting cp2kdata to conda forge
#637
robinzyb
closed
2 months ago
2
feat(build): Add Git archives version files
#636
njzjz-bot
closed
2 months ago
0
feat(build): Add Git archives version files
#635
njzjz-bot
closed
2 months ago
1
[pre-commit.ci] pre-commit autoupdate
#634
pre-commit-ci[bot]
closed
2 months ago
1
improve ASE traj
#633
thangckt
closed
1 month ago
3
merge master to devel for v0.2.18
#632
njzjz
closed
3 months ago
0
Bump actions/checkout from 2 to 4
#631
dependabot[bot]
closed
3 months ago
0
Bump actions/setup-python from 2 to 5
#630
dependabot[bot]
closed
3 months ago
1
remove .DS_Store and add it to gitignore
#629
njzjz
closed
3 months ago
1
merge devel to master for v0.2.18
#628
njzjz
closed
3 months ago
0
add support for n2p2 data format
#627
Yi-FanLi
closed
3 months ago
3
PyMatgenStructureFormat with from_system method
#626
MoseyQAQ
closed
2 months ago
1
[pre-commit.ci] pre-commit autoupdate
#625
pre-commit-ci[bot]
closed
3 months ago
1
[pre-commit.ci] pre-commit autoupdate
#624
pre-commit-ci[bot]
closed
3 months ago
1
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