pawpyseed

pawpyseed copied to clipboard

suggest unit test

1

Since VASP can provide WSWQ, the overlap matrix elements, could you consider adding unit tests to compare with VASP calculations? I tried this, but cannot reproduce the VASP WSWQ.

yuan-gist

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

16

I just tried updating to the latest pip version (0.6.4), and it fails with ``` gcc -Wno-unused-result -Wsign-compare -DNDEBUG -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic...

bernstei

Numpy dimension error

1

Got this error after install the latest version, can you please figure out any thing wrong for my installnation? ValueError: numpy.ndarray size changed, may indicate binary incompatibility. Expected 88 from...

DennisBang

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

3

We've been trying to reproduce VASP's internal calculations of optical transition matrix elements - that's not what we really want, but just to convince ourselves that we have the right...

bernstei

access to wavefunctions without projectors

2

If there is an interface to pseudo-wavefunctions (as opposed to all electron with PAW projector contributions), I haven't found it, so maybe it could use better documentation. If there isn't,...

bernstei

Dear Developers, I hope this message finds you well. Could you please advise on how to obtain the overlap for a noncollinear wavefunction using Pawpyseed? Thank you for your assistance....

zb3lyp