issues
search
deepmodeling
/
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
189
stars
128
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
limit the filename length dumped by MultiSystems
#554
njzjz
closed
8 months ago
1
[BUG] File name too long error when trying to use a long type_map
#553
wanghan-iapcm
closed
8 months ago
1
docs: try dpdata online
#552
njzjz
closed
8 months ago
1
fix SciPy DeprecationWarning
#551
njzjz
closed
8 months ago
1
avoid formula causing file name too long
#550
zjgemi
closed
8 months ago
2
fix(abacus): fix bug to read the data when relax job not set cal_stress
#549
pxlxingliang
closed
9 months ago
1
[pre-commit.ci] pre-commit autoupdate
#548
pre-commit-ci[bot]
closed
9 months ago
0
[pre-commit.ci] pre-commit autoupdate
#547
pre-commit-ci[bot]
closed
9 months ago
1
[pre-commit.ci] pre-commit autoupdate
#545
pre-commit-ci[bot]
closed
9 months ago
1
When using dpdata to convert the CP2K output file into an MD executable file, it can be converted when the MD in CP2K-inp is 1, but when the MD is converted to 100, the following error occurs:AssertionError
#544
XuFanffei
closed
7 months ago
1
After installing cp2kdata, the trajectory with an MD of 100 Although the trajectory can be read But throw an error:dpdata.system.DataError: Shape of coords is (51, 130, 3), but expected (5001, 130, 3
#543
XuFanffei
closed
9 months ago
8
[pre-commit.ci] pre-commit autoupdate
#542
pre-commit-ci[bot]
closed
9 months ago
1
replace the old data type with the same name and throw warning
#541
njzjz
closed
9 months ago
1
support assigning 'type_map' for mixed_type
#540
iProzd
closed
9 months ago
0
[pre-commit.ci] pre-commit autoupdate
#539
pre-commit-ci[bot]
closed
9 months ago
1
merge master to devel
#538
njzjz
closed
10 months ago
0
Update README.md for recommendation of using cp2kdata
#537
robinzyb
closed
10 months ago
3
[BUG] virials issue in vasprun.xml
#536
HsuQuinn
closed
8 months ago
3
merge devel to master
#535
njzjz
closed
10 months ago
1
[pre-commit.ci] pre-commit autoupdate
#534
pre-commit-ci[bot]
closed
10 months ago
1
fix cp2k 2023 output
#533
link89
closed
10 months ago
2
add a public API to register data types dynamically
#532
njzjz
closed
10 months ago
1
[pre-commit.ci] pre-commit autoupdate
#531
pre-commit-ci[bot]
closed
10 months ago
1
[pre-commit.ci] pre-commit autoupdate
#528
pre-commit-ci[bot]
closed
10 months ago
1
Delete requirements.txt
#527
njzjz
closed
10 months ago
1
slow to import dpdata
#526
link89
closed
1 month ago
4
[pre-commit.ci] pre-commit autoupdate
#525
pre-commit-ci[bot]
closed
10 months ago
1
Update system.py
#524
ZhouXY-PKU
closed
10 months ago
1
add extra lines for code blocks in docstring
#523
njzjz
closed
10 months ago
0
[BUG] only "VOLUME and BASIS-vectors are now included. "
#522
HYEPIC
opened
11 months ago
0
[pre-commit.ci] pre-commit autoupdate
#521
pre-commit-ci[bot]
closed
11 months ago
1
Fix issue #517
#520
wanghan-iapcm
closed
11 months ago
2
[BUG] Cell file read incorrectly for 'qe/cp/traj' format
#517
rashidrafeek
closed
11 months ago
2
docs: add format docs
#516
njzjz
closed
11 months ago
1
new feature DFTB+
#514
ruio248
closed
11 months ago
0
[Fix bug] dpdata.gaussian.log plugin can't locate the coords
#513
Zhang-Zhiyuan-zzy
closed
11 months ago
3
[BUG] the coords can't be identified when read_from gaussian log file
#512
Zhang-Zhiyuan-zzy
closed
8 months ago
0
new feature DFTB+
#511
ruio248
closed
11 months ago
2
support `-1` shape in DataType
#510
njzjz
closed
11 months ago
1
new feature DFTB+
#509
ruio248
closed
11 months ago
1
[BUG] dpdata support cp2k v2023.1
#508
PolyuWeldingSpock
closed
10 months ago
4
cp2k 2023 changes its output format
#507
singlebook
closed
10 months ago
0
[pre-commit.ci] pre-commit autoupdate
#506
pre-commit-ci[bot]
closed
11 months ago
1
add a public method to register new DataType in a plugin
#505
njzjz
closed
11 months ago
1
Revert "pin pymatgen to 2023.7.11"
#504
njzjz
closed
11 months ago
1
pin pymatgen to 2023.7.11
#501
njzjz
closed
11 months ago
1
[pre-commit.ci] pre-commit autoupdate
#497
pre-commit-ci[bot]
closed
11 months ago
1
Fix: bug in reading abacus md files
#496
YuLiu98
closed
11 months ago
1
Fix: bug in reading abacus md files
#495
YuLiu98
closed
11 months ago
0
[pre-commit.ci] pre-commit autoupdate
#494
pre-commit-ci[bot]
closed
12 months ago
0
Previous
Next