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deepmodeling
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dpdata
A Python package for manipulating atomistic data of software in computational science
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
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chore(deps): bump astral-sh/setup-uv from 3 to 4
#760
dependabot[bot]
opened
1 hour ago
1
[pre-commit.ci] pre-commit autoupdate
#759
pre-commit-ci[bot]
opened
1 hour ago
2
abacus: fix bug in reading nspin2 results
#758
pxlxingliang
opened
17 hours ago
3
[BUG] DataError in reading ABACUS `nspin 2` output
#757
QuantumMisaka
opened
2 days ago
1
chore(deps): bump codecov/codecov-action from 4 to 5
#755
dependabot[bot]
closed
5 days ago
3
[pre-commit.ci] pre-commit autoupdate
#754
pre-commit-ci[bot]
closed
6 days ago
2
[pre-commit.ci] pre-commit autoupdate
#753
pre-commit-ci[bot]
closed
1 week ago
2
Adjust pp_file as an unnessary parameter in save to abacus/stru
#752
pxlxingliang
closed
2 weeks ago
3
add spin for abacus/stru
#751
pxlxingliang
closed
2 weeks ago
3
support spin for deepmd format
#750
pxlxingliang
closed
2 weeks ago
4
[pre-commit.ci] pre-commit autoupdate
#749
pre-commit-ci[bot]
closed
2 weeks ago
2
[Feature Request] pop method in LabeledSystem
#747
anyangml
opened
3 weeks ago
0
[pre-commit.ci] pre-commit autoupdate
#746
pre-commit-ci[bot]
closed
3 weeks ago
2
docs: replace sphinx-rtd-theme with sphinx-book-theme
#745
njzjz-bot
closed
3 weeks ago
3
Add support for converting move flags between Abacus and VASP
#744
Angel-Jia
closed
3 weeks ago
4
fix: change `project.entry-points.console_scripts` to `project.scripts` in `pyproject.toml`
#743
njzjz
closed
1 month ago
3
[Feature Request] Support [T F] flag in vasp/abacus
#742
Angel-Jia
closed
3 weeks ago
3
[pre-commit.ci] pre-commit autoupdate
#741
pre-commit-ci[bot]
closed
1 month ago
2
[BUG] Unexpected element order from gro to lammps data file
#740
shadowater
opened
1 month ago
2
[BUG] Abnormal Box Definition after Conversion from ABACUS stru File to LAMMPS lmp File
#739
YuanFeiyue20
opened
1 month ago
0
add spin for lammps
#738
pxlxingliang
closed
1 month ago
3
abacus: add checks on pp and orb in construction of STRU
#737
pxlxingliang
closed
1 month ago
3
abacus: add checks on pp and orb in construction of STRU
#736
pxlxingliang
closed
1 month ago
3
fix(rtd): pin python to `<3.13` and mamba to `<2`
#735
njzjz
closed
1 month ago
3
chore(ci): use astral-sh/setup-uv action
#734
njzjz-bot
closed
1 month ago
4
[pre-commit.ci] pre-commit autoupdate
#733
pre-commit-ci[bot]
closed
1 month ago
2
[pre-commit.ci] pre-commit autoupdate
#731
pre-commit-ci[bot]
closed
2 months ago
2
merge master to devel (v0.2.21)
#730
njzjz
closed
2 months ago
1
v0.2.21
#729
njzjz
closed
2 months ago
2
add support for spin, DeltaSpin and LAMMPS SPIN
#728
yangtengleo
opened
2 months ago
3
feat: support data type dumped to a different name
#727
njzjz
closed
2 months ago
3
[Feature Request] Support property label format in dpdata
#726
Chengqian-Zhang
opened
2 months ago
2
Fix: qe/pw/scf unit conversion is not consistent with dpdata
#725
wanghan-iapcm
closed
2 months ago
3
fix: qe input blocks not seperated by empty lines
#724
wanghan-iapcm
closed
2 months ago
3
[pre-commit.ci] pre-commit autoupdate
#722
pre-commit-ci[bot]
closed
2 months ago
2
fix "ValueError: could not convert string to float: 'ATOMIC_POSITIONS'"
#721
Youhaojen
opened
2 months ago
3
[pre-commit.ci] pre-commit autoupdate
#720
pre-commit-ci[bot]
closed
2 months ago
2
[Bug] QE input file not successfully parsed when information blocks are not seperated by an empty line
#719
Carrotkingdom
closed
2 months ago
1
feat: support spin for ABACUS
#718
pxlxingliang
closed
2 months ago
8
Update ase.py: To avoid errors in writing to the .extxyz format from an Atom object coverted from .npy with dpdata.
#717
ZhouXY-PKU
closed
2 months ago
3
Feat: Support specifying proportion of atoms to be perturbed in System
#716
Chengqian-Zhang
closed
2 months ago
3
docs: fix directives
#715
njzjz
closed
2 months ago
4
merge master to devel (v0.2.20)
#714
njzjz
closed
2 months ago
1
v0.2.20
#713
njzjz
closed
2 months ago
2
[pre-commit.ci] pre-commit autoupdate
#712
pre-commit-ci[bot]
closed
2 months ago
2
fix: only apply comp_prec for floating dtypes
#711
njzjz
closed
2 months ago
3
fix: fix a typo in #702
#710
njzjz
closed
2 months ago
3
feat: file object passed to open
#709
njzjz
closed
2 months ago
3
[Feature Request] We need another `LabeledSystem` input and output format, such as extxyz
#708
QuantumMisaka
opened
2 months ago
14
docs: reformat README and documentation
#707
njzjz
closed
2 months ago
3
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