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robinzyb
/
cp2kdata
cp2k postprocessing tools
https://robinzyb.github.io/cp2kdata/
GNU Lesser General Public License v3.0
52
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add the jp book deploy workflow
#22
robinzyb
closed
10 months ago
0
Bug Fixes and Add Jupyter book as doc
#21
robinzyb
closed
10 months ago
0
Support cp2k cell parsing in npt log file
#20
robinzyb
closed
10 months ago
1
Devel
#19
robinzyb
closed
11 months ago
0
Devel
#18
robinzyb
closed
11 months ago
1
adapt to CP2K 2023.1 data format
#17
link89
closed
11 months ago
0
raise error if output file is not found
#16
link89
closed
11 months ago
0
Error in converting cp2k v2023.1 MD trajectory
#15
PolyuWeldingSpock
closed
10 months ago
10
Questions in converting cp2k data
#14
PolyuWeldingSpock
closed
10 months ago
2
Error in dpdata plugin
#13
rajanpir
closed
10 months ago
1
distinguish eg t2g orbitals
#12
guuuj
closed
1 month ago
1
ask for help when using cp2kdata
#11
DM0815
closed
1 year ago
2
Error identification of higher CP2K version
#10
scott-5
closed
1 year ago
6
pytest should be just optional dependencies
#9
njzjz
closed
1 year ago
2
Devel
#8
robinzyb
closed
1 year ago
1
Add PYPI GitHub action
#7
robinzyb
closed
1 year ago
1
Devel
#6
robinzyb
closed
1 year ago
1
Can Cp2kOutput.get_geo_opt_info_plot output a chosen directory?
#5
appassionate
closed
1 year ago
1
cp2k version 9.1
#4
lizhiqiang100
closed
1 year ago
1
cp2k version 9.1
#3
lizhiqiang100
closed
1 year ago
0
fix quick_plot_rks bug, caused by the deprecated attribute 'ldos'->Pdos
#2
ruihao99
closed
2 years ago
1
Changes to block_parser and pdos
#1
ruihao99
closed
2 years ago
1
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