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robinzyb
/
cp2kdata
cp2k postprocessing tools
https://robinzyb.github.io/cp2kdata/
GNU Lesser General Public License v3.0
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add pytest for the write_cube method in Cp2kCube class
#70
robinzyb
closed
2 days ago
1
add integration by range for Cp2kCube class
#69
robinzyb
closed
3 days ago
1
modify the coverage status
#68
robinzyb
closed
3 days ago
1
replace the shield of coverall with that of codecov
#67
robinzyb
closed
3 days ago
1
remove the old cp2kcube class and add type hints
#66
robinzyb
closed
3 days ago
1
remove the dependency of property num_atoms on the cube file content
#65
robinzyb
closed
3 days ago
1
use logging in output.py
#64
robinzyb
closed
3 days ago
1
bump to 0.7.1
#63
robinzyb
closed
2 weeks ago
1
Why is Python 3.7 No Longer Supported?
#62
Andy6M
closed
1 week ago
5
move print to logger
#61
robinzyb
closed
2 weeks ago
1
update testset for v9.1 npt_i qs
#60
robinzyb
closed
2 weeks ago
1
raise error for not finding the pos file in dpdata md paser
#59
robinzyb
closed
2 weeks ago
1
bump version to 0.7.0
#58
robinzyb
closed
2 weeks ago
1
add version 9.1 to log cell parser
#57
robinzyb
closed
2 weeks ago
1
NotImplementedError: cp2k version=9.1 is not supported yet for parsing MD cell from cp2k log files.
#56
JQ-JQQ
closed
2 weeks ago
9
Too long log on screen when parsing huge amount of data.
#55
Cloudac7
closed
2 weeks ago
2
Only 1 Frame Detected in AIMD Simulation with CP2K and cp2kdata
#54
lijiwei2018
closed
1 month ago
11
Fix `SyntaxWarning: invalid escape sequence`
#53
njzjz
closed
2 months ago
0
not work for systems with over 100 atoms
#52
hellozhaoming
closed
3 weeks ago
6
parse vibrational frequencies from vibrational analysis output
#51
robinzyb
closed
3 weeks ago
1
Fix bug for exit by request
#50
robinzyb
closed
2 months ago
0
update get_dos() with custom dos type
#49
robinzyb
closed
3 months ago
1
Shape might not be the same when using cp2kdata plugin for dpdata
#48
Cloudac7
closed
2 months ago
1
update missing package pycp2k
#47
robinzyb
closed
3 months ago
1
Update ci.yml
#46
robinzyb
closed
3 months ago
0
Update testcase names using ids
#45
robinzyb
closed
3 months ago
1
enhance for parsing restart md files
#44
robinzyb
closed
3 months ago
1
New Formatted logger for parsing
#43
robinzyb
closed
3 months ago
1
update version number
#42
robinzyb
closed
4 months ago
1
convert npt_i cell to angstrom when parsing from cp2k output
#41
robinzyb
closed
4 months ago
1
temporarily disable the parser for `-1.stress`
#40
robinzyb
closed
5 months ago
1
The AIMD data parsed for DeePMD is untrainable
#39
DmitryZakiryanov
opened
5 months ago
17
Bug Fixes: virial should be stress multiplied by volume.
#38
robinzyb
closed
5 months ago
1
Enhancement: change the constraint for pav in cp2kcube
#37
robinzyb
closed
6 months ago
1
Update pub-pypi.yml
#36
robinzyb
closed
6 months ago
1
Add precommit config and fix problems
#35
robinzyb
closed
6 months ago
1
Cell Matrices alignment when converting cell lengths and angles to cell matrices
#34
robinzyb
opened
6 months ago
0
Add support for NPT_F AIMD of cp2k version 7.1
#33
robinzyb
closed
6 months ago
1
Update release.yml for release note automation
#32
robinzyb
closed
7 months ago
1
bug fixes: fix test workflow python version 3.9 and 3.10 in github actions
#31
robinzyb
closed
7 months ago
1
update doc for dpdata and modify version
#30
robinzyb
closed
7 months ago
1
New update
#29
robinzyb
closed
7 months ago
1
ask for help when using cp2kdata
#28
WeJear
closed
7 months ago
8
A problem about reading cp2k data
#27
WeJear
closed
8 months ago
12
convert data from CP2K aimd output
#26
WeJear
closed
8 months ago
19
Add Pytest for cp2kcell
#25
robinzyb
closed
8 months ago
0
override dpdata's builtin formats
#24
njzjz
closed
8 months ago
8
Devel
#23
robinzyb
closed
8 months ago
1
add the jp book deploy workflow
#22
robinzyb
closed
8 months ago
0
Bug Fixes and Add Jupyter book as doc
#21
robinzyb
closed
8 months ago
0
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