pycp2k

pycp2k copied to clipboard

Hi everyone, the license file and the github repo read LGPL3 and the setup.py file mentions MIT, which I think is a mistake. https://github.com/SINGROUP/pycp2k/blob/2e0449e5253836d45b2771e75fbb54ce0298db26/setup.py#L12 On Pypi the Apache license is...

timostrunk

problem in manual install from cp2k 8.2 xml file

4

thanks for the package we really enjoy using. when running install from a 8.2 xml file I got errors. the problem actually lives in cp2k. the self_energy keyword has an...

setten

Support reading molecule through MDAnalysis?

2

Currently, the ASE is used for loading coordinate, box size and element information. I wonder if it is possible to load the data through MDAnalysis.Universe? The coordinate, cell, atom type...

xiki-tempula