timostrunk

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...

Added possibility to pass external hamiltonian

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## Description It would be nice to be able to pass in an external hamiltonian to be able to test-drive some code (e.g. for the calculation of external potentials) without...

Fix initial cartesian units

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## Description This PR fixes #3147 . Basically the psithon way of defining molecules converted _initial_cartesian on parsing. When adding an external potential this was used as molecule.set_geometry(clone_molecule._initial_cartesian). set_geometry applies...

When using angstrom units, when parsing the molecule and including an external_potential, the geometry of the molecule gets scaled twice leading to incorrect energies. This only happens, when using python...