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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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[pre-commit.ci] pre-commit autoupdate
#548
pre-commit-ci[bot]
closed
12 months ago
0
[pre-commit.ci] pre-commit autoupdate
#547
pre-commit-ci[bot]
closed
1 year ago
1
[pre-commit.ci] pre-commit autoupdate
#545
pre-commit-ci[bot]
closed
1 year 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
10 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
12 months ago
8
[pre-commit.ci] pre-commit autoupdate
#542
pre-commit-ci[bot]
closed
1 year ago
1
replace the old data type with the same name and throw warning
#541
njzjz
closed
1 year ago
1
support assigning 'type_map' for mixed_type
#540
iProzd
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#539
pre-commit-ci[bot]
closed
1 year ago
1
merge master to devel
#538
njzjz
closed
1 year ago
0
Update README.md for recommendation of using cp2kdata
#537
robinzyb
closed
1 year ago
3
[BUG] virials issue in vasprun.xml
#536
HsuQuinn
closed
11 months ago
3
merge devel to master
#535
njzjz
closed
1 year ago
1
[pre-commit.ci] pre-commit autoupdate
#534
pre-commit-ci[bot]
closed
1 year ago
1
fix cp2k 2023 output
#533
link89
closed
1 year ago
2
add a public API to register data types dynamically
#532
njzjz
closed
1 year ago
1
[pre-commit.ci] pre-commit autoupdate
#531
pre-commit-ci[bot]
closed
1 year ago
1
[pre-commit.ci] pre-commit autoupdate
#528
pre-commit-ci[bot]
closed
1 year ago
1
Delete requirements.txt
#527
njzjz
closed
1 year ago
1
slow to import dpdata
#526
link89
closed
4 months ago
4
[pre-commit.ci] pre-commit autoupdate
#525
pre-commit-ci[bot]
closed
1 year ago
1
Update system.py
#524
ZhouXY-PKU
closed
1 year ago
1
add extra lines for code blocks in docstring
#523
njzjz
closed
1 year ago
0
[BUG] only "VOLUME and BASIS-vectors are now included. "
#522
HYEPIC
opened
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#521
pre-commit-ci[bot]
closed
1 year ago
1
Fix issue #517
#520
wanghan-iapcm
closed
1 year ago
2
[BUG] Cell file read incorrectly for 'qe/cp/traj' format
#517
rashidrafeek
closed
1 year ago
2
docs: add format docs
#516
njzjz
closed
1 year ago
1
new feature DFTB+
#514
ruio248
closed
1 year ago
0
[Fix bug] dpdata.gaussian.log plugin can't locate the coords
#513
Zhang-Zhiyuan-zzy
closed
1 year ago
3
[BUG] the coords can't be identified when read_from gaussian log file
#512
Zhang-Zhiyuan-zzy
closed
11 months ago
0
new feature DFTB+
#511
ruio248
closed
1 year ago
2
support `-1` shape in DataType
#510
njzjz
closed
1 year ago
1
new feature DFTB+
#509
ruio248
closed
1 year ago
1
[BUG] dpdata support cp2k v2023.1
#508
PolyuWeldingSpock
closed
1 year ago
4
cp2k 2023 changes its output format
#507
singlebook
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#506
pre-commit-ci[bot]
closed
1 year ago
1
add a public method to register new DataType in a plugin
#505
njzjz
closed
1 year ago
1
Revert "pin pymatgen to 2023.7.11"
#504
njzjz
closed
1 year ago
1
pin pymatgen to 2023.7.11
#501
njzjz
closed
1 year ago
1
[pre-commit.ci] pre-commit autoupdate
#497
pre-commit-ci[bot]
closed
1 year ago
1
Fix: bug in reading abacus md files
#496
YuLiu98
closed
1 year ago
1
Fix: bug in reading abacus md files
#495
YuLiu98
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#494
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#493
pre-commit-ci[bot]
closed
1 year ago
1
docs: add badges to README
#490
njzjz
closed
1 year ago
1
[pre-commit.ci] pre-commit autoupdate
#488
pre-commit-ci[bot]
closed
1 year ago
1
Use stable sorting algorithms
#487
njzjz
closed
1 year ago
1
[BUG] _dpdata cannot recognize the cp2k9.1 output file_
#486
Zhihaoiee
closed
1 year ago
2
[pre-commit.ci] pre-commit autoupdate
#485
pre-commit-ci[bot]
closed
1 year ago
1
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