Add interface for cp2k #20
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There seems to be an issue with the conda package which has to be fixed first. |
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An alternative option would be https://github.com/cp2k/cp2k-output-tools and potentially https://github.com/cp2k/cp2k-input-tools |
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Maybe take a look at https://github.com/appassionate/pyiron_ecbeta |
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Interface based on https://github.com/matbinder/cp2k-example/blob/master/ase.ipynb