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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
#624
pre-commit-ci[bot]
closed
3 months ago
1
CI: Setup Dependabot for GitHub Actions
#621
njzjz-bot
closed
3 months ago
1
CI: Bump codecov/codecov-action from v3 to v4
#620
njzjz-bot
closed
3 months ago
1
Make improvements to the format for OpenMX
#619
shigeandtomo
closed
3 months ago
1
test with the latest Python version (3.12)
#618
njzjz
closed
3 months ago
1
[pre-commit.ci] pre-commit autoupdate
#617
pre-commit-ci[bot]
closed
3 months ago
1
[BUG] Unable to handle incomplete trajectories
#616
nbzy1995
opened
3 months ago
0
add ASE's traj support
#614
thangckt
closed
3 months ago
3
[pre-commit.ci] pre-commit autoupdate
#613
pre-commit-ci[bot]
closed
3 months ago
1
[Feature Request] dpdata in conda-forge channel need to be updated.
#612
QuantumMisaka
closed
4 months ago
1
[BUG] could not convert string to float
#611
TongaoY
opened
4 months ago
0
[Feature Request] ASE's traj format
#610
thangckt
closed
4 months ago
1
Using the DP model to predict the energy of each frame structure in the LAMMPS trajectory
#609
XuFanffei
opened
4 months ago
1
[pre-commit.ci] pre-commit autoupdate
#608
pre-commit-ci[bot]
closed
4 months ago
1
[pre-commit.ci] pre-commit autoupdate
#607
pre-commit-ci[bot]
closed
4 months ago
1
Add unit conversion and nopbc occasion for quip/gap/xyz
#606
SchrodingersCattt
closed
2 days ago
1
fix virial in HybridDriver
#604
njzjz
closed
5 months ago
1
fix invalid condition in compLabeledSys in unittest
#603
robinzyb
closed
5 months ago
1
Can not print virial information by using CP2K(2022.2 version)
#602
smc-lucky
closed
3 months ago
2
Update the Plugin class docstring
#601
robinzyb
closed
5 months ago
1
Fix bug when reading file in "pwmat/movement" format
#599
lhycms
closed
5 months ago
1
Fix bug in reading pwmat/movement
#598
lhycms
closed
5 months ago
1
Orca support
#597
hl2500
closed
5 months ago
6
print detailed information on outcar reading failure
#596
wanghan-iapcm
closed
5 months ago
1
How does dpdata convert lammps traj.lammpstrj to xyz format
#592
twoslucky
closed
6 months ago
0
fix a bug when reading the key block of STRU
#591
pxlxingliang
closed
6 months ago
1
[BUG] dpdata extracts incorrect box information when extracting NPT_F dynamics trajectories calculated by cp2k (version 7.1)
#589
xiaohe-njust
closed
6 months ago
7
[BUG] list index out of range when converting ABACUS MD output files to data.gro
#588
iid-ccme
closed
6 months ago
2
dp data cannot translate OUTCAR results in machine learning AIMD(MLAIMD)
#586
Suyoung999999999
closed
6 months ago
6
Add new format for OpenMX
#585
shigeandtomo
closed
7 months ago
1
Enable loading of virials for 'qe/cp/traj' if prefix.str file is present
#583
rashidrafeek
opened
7 months ago
1
fix duplicated elements in vasp/xml
#575
njzjz
closed
8 months ago
1
fix vasp/xml errors when no virial is printed
#574
njzjz
closed
8 months ago
1
[pre-commit.ci] pre-commit autoupdate
#573
pre-commit-ci[bot]
closed
4 months ago
3
QE: Support output files without stress
#572
Yi-FanLi
closed
8 months ago
1
fix psi4 length conversion
#571
njzjz
closed
8 months ago
1
exclude docs and tests from sdist
#570
njzjz
closed
8 months ago
1
raise error instead of sys.exit
#569
njzjz
closed
3 months ago
2
add error message when Gaussian input orientation is missing
#568
njzjz
closed
8 months ago
1
move to ruff formatter
#565
njzjz
closed
8 months ago
1
add psi4/inp format
#564
njzjz
closed
8 months ago
1
merge master to devel
#563
njzjz
closed
8 months ago
1
merge devel to master
#562
njzjz
closed
8 months ago
1
[pre-commit.ci] pre-commit autoupdate
#561
pre-commit-ci[bot]
closed
8 months ago
1
abacus: update the read of stress and force for ABACUS v3.4.1
#560
pxlxingliang
closed
8 months ago
1
[pre-commit.ci] pre-commit autoupdate
#559
pre-commit-ci[bot]
closed
8 months ago
1
add decrecaption warning when dpdata throws errors while parsing cp2k
#558
robinzyb
closed
8 months ago
9
update issue templates
#557
njzjz
closed
8 months ago
1
the result is empty when dpdata complete the task of converting the data of cp2k to the data of deepmd
#556
12jscvb
closed
8 months ago
12
limit the filename length dumped by MultiSystems
#554
njzjz
closed
8 months ago
1
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