RagnarB83
Add locally dense option to CC_CBS_THeory
Rewrite whole thing into classes and clean up. - [x] - CC_CBS is the main one - [x] - Also FCI_CBS - [x] - Add F12 to CC_CBS - [x]...
Need more convenient options for this: - Get list of all nonH atoms in system (get_nonH_atomindices is good ) - Get list of all nonH atoms in protein only (for...
Affects NPT simulations with frozen atoms. Not constraints or restraints? Example: - NiFe H2ase system when freezing all FeS clusters - Freezing solute in water system Now warning is printed...
Support ORCA, Psi4 and MRCC WF files. - [x] electron density Cube file - [x] Hirshfeld charges spinpop - [x] ORCA support - [x] MRCC support - [ ] Other...
- [x] - Document how to easily create XML file for metal cofactor residue and use. - [x] - Figure out the best way to support deprotonated cysteines (use CYX...
Make consistent what Singlepoint and theory.run returns: energy, gradient, energy-componentdict etc.