kylebystrom pawpyseed issues

kylebystrom / pawpyseed

Parallel C/Python package for numerical analysis of PAW DFT wavefunctions

BSD 3-Clause "New" or "Revised" License

31 stars 11 forks source link

issues

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pawpyseed.core.utils.PAWpyError: Projection not supported for noncollinear case!

#23 zb3lyp opened 3 months ago
0
suggest unit test

#22 yuan-gist opened 1 year ago
1
Cleaner setup and NCL normalization fix

#21 kylebystrom closed 3 years ago
0
Ncl fixes

#20 kylebystrom closed 3 years ago
0
Add pre-commit config and format files

#19 utf closed 3 years ago
3
Numpy dimension error

#18 DennisBang opened 3 years ago
1
pip install fails because it can't find mkl.h

#17 bernstei opened 3 years ago
16
explicit tests comparing pawpyseed's all-electron WF and VASP's internal calculations

#16 bernstei opened 4 years ago
3
access to wavefunctions without projectors

#15 bernstei opened 4 years ago
2
Update Docs

#14 cleverakash closed 4 years ago
0
noncollinear WF components written to wrong filenames

#13 bernstei closed 4 years ago
6
NCLWavefunction write_state_realspace fails when dim=None

#12 bernstei closed 4 years ago
1
Fix zone boundary mapping in wavefunction desymmetrization

#11 utf closed 4 years ago
1
Potential bug in desymmetrization routines

#10 utf closed 4 years ago
1
update unit tests and add flip_spin option to single_band_projection

#9 kylebystrom closed 4 years ago
0
Add options to Wavefunction.desymmetrized_copy()

#8 utf closed 4 years ago
1
Allow installation on MacOS X

#7 utf closed 4 years ago
1
Wavefunction.desymmetrized_copy should have symprec option

#6 utf closed 4 years ago
0
Handling of symmetry

#5 utf closed 4 years ago
1
k-dependent overlap

#4 utf closed 4 years ago
0
Momentum matrix

#3 kylebystrom closed 5 years ago
0
Momentum matrix simplepseudo

#2 kylebystrom closed 5 years ago
0
WIP Localization checking and other development tools

#1 kylebystrom closed 5 years ago
0