RagnarB83

Compile list of molecules where reading CIF is not successful and try to fix those parsing bugs. See VCO6 molecule.

Add : https://github.com/funkymunkycool/Cube-Toolz ?

Implement multiple theories for multiple fragments in some way

Think about. See also: https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00832

To be looked into. Drude particle QM/MM should be straightforward.

https://github.com/MolSSI-BSE/basis_set_exchange

Need to figure out how to do that so that we don't have to do the XYZ-trajectory.

- Debug OpenMM-MD part. - Test behaviour of Plumed plugin on Linux vs. MacOS. Strange behaviour (rising temp) on Mac OS. Possible behaviour due to dynamics of ASE: ASE 3.22.0...

More examples needed in examples directory

- Extend benchmarking to molecular properties: Mössbauer isomer shifts, quadrupole couplings etc. - Add geometric benchmarking