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kumagai-group
/
pydefect
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
https://kumagai-group.github.io/pydefect/
MIT License
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18
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Remove the dependence on vise.yaml in make_efnv_correction
#19
goodwilling
opened
4 months ago
5
Problem with add interstitial sites
#18
wuliyanyu
closed
5 months ago
2
Materials Project and pydefect compatibility
#17
similt
closed
5 months ago
6
Fixing bugs in mp_tools
#16
Shibu778
closed
5 months ago
2
installation problem
#15
brt10
opened
7 months ago
1
Can't instantiate abstract class GkfoCorrection with abstract methods correction_dict
#14
Tangshi3
closed
11 months ago
1
A bug in Calculation of competing phases
#13
XuefeiYan1995
closed
1 year ago
4
NoIonicConvError from converged geometry optimizations
#12
similt
closed
1 year ago
2
chemical potential range
#11
similt
closed
1 year ago
2
One more MPRestError
#10
similt
closed
1 year ago
5
Issues with latest MPRester version
#9
similt
closed
1 year ago
2
KeyError: 'MgAl2O4'
#8
Arindamsannyal
closed
1 year ago
6
The WARNING:input structure is different from the primitive one
#7
quark-wang
opened
2 years ago
0
Consultation for pydefect
#6
Lamed-git
opened
2 years ago
0
pdf files not generated by running pydefect commands
#5
hitarth64
opened
2 years ago
1
invalid choice
#4
viridibang
closed
3 years ago
2
typo in `setup.py` prevents CLI from working
#3
joebesity
closed
3 years ago
2
About ‘pydefect s’ command
#2
pfwan
closed
3 years ago
2
Problems about POTCAR in pydefec
#1
pfwan
opened
3 years ago
4