Tags: Thomas3R/xtb
Tags
Add possibility to set numerical accuracy in API (grimme-lab#232) - also give access to max iterations and electronic temperature - add possibilities to access wavefunction - remove initial newline from returned buffer
Patch user input to mopac to ensure gradient printout (grimme-lab#147) - also warn user that input has been patched
Atomlist class (grimme-lab#25) - introduce atomlist class - wraps usually used atomic lists - allows for direct use with list io - add unit test for all functionalities - introduced atomlist for user data readin - replaced IO for lists with atom list class - replaced wbo fragment printout with atom list based IO