Fix collectwavecoeffs script to extract Waveplot info

dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method

GNU Lesser General Public License v3.0

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Fix collectwavecoeffs script to extract Waveplot info #39

Closed vanderhe closed 1 year ago

vanderhe commented 1 year ago

Fixes #36 according to the following concept:

The skgen machinery is used to find out if the required atomic DFT calculations with compressed wavefunction have already been performed in advance. Also, the homonuclear SK-files of the respective elements must be present, since I decided against an on-the-fly calculation in both cases.

vanderhe commented 1 year ago

Conflicts resolved and rebased on main, ready to go from my side.