kylebystrom/pawpyseed issues and pull requests

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

Issue - State: open - Opened by zb3lyp 6 months ago

#22 - suggest unit test

Issue - State: open - Opened by yuan-gist about 2 years ago - 1 comment

#21 - Cleaner setup and NCL normalization fix

Pull Request - State: closed - Opened by kylebystrom over 3 years ago

#20 - Ncl fixes

Pull Request - State: closed - Opened by kylebystrom over 3 years ago

#19 - Add pre-commit config and format files

Pull Request - State: closed - Opened by utf over 3 years ago - 3 comments

#18 - Numpy dimension error

Issue - State: open - Opened by DennisBang about 4 years ago - 1 comment

#17 - pip install fails because it can't find mkl.h

Issue - State: open - Opened by bernstei about 4 years ago - 16 comments

#16 - explicit tests comparing pawpyseed's all-electron WF and VASP's internal calculations

Issue - State: open - Opened by bernstei about 4 years ago - 3 comments

#15 - access to wavefunctions without projectors

Issue - State: open - Opened by bernstei about 4 years ago - 2 comments

#14 - Update Docs

Pull Request - State: closed - Opened by cleverakash over 4 years ago

#13 - noncollinear WF components written to wrong filenames

Issue - State: closed - Opened by bernstei over 4 years ago - 6 comments

#12 - NCLWavefunction write_state_realspace fails when dim=None

Issue - State: closed - Opened by bernstei over 4 years ago - 1 comment

#11 - Fix zone boundary mapping in wavefunction desymmetrization

Pull Request - State: closed - Opened by utf over 4 years ago - 1 comment

#10 - Potential bug in desymmetrization routines

Issue - State: closed - Opened by utf over 4 years ago - 1 comment

#9 - update unit tests and add flip_spin option to single_band_projection

Pull Request - State: closed - Opened by kylebystrom over 4 years ago

#8 - Add options to Wavefunction.desymmetrized_copy()

Pull Request - State: closed - Opened by utf almost 5 years ago - 1 comment

#7 - Allow installation on MacOS X

Pull Request - State: closed - Opened by utf almost 5 years ago - 1 comment

#6 - Wavefunction.desymmetrized_copy should have symprec option

Issue - State: closed - Opened by utf almost 5 years ago

#5 - Handling of symmetry

Issue - State: closed - Opened by utf about 5 years ago - 1 comment

#4 - k-dependent overlap

Issue - State: closed - Opened by utf about 5 years ago

#3 - Momentum matrix

Pull Request - State: closed - Opened by kylebystrom over 5 years ago

#2 - Momentum matrix simplepseudo