Digichem (backend) v8.1.1
New features and improvements:
- The SOS and SCS variants of the double hybrid wPBEPP86 functionals have been added to the method library
- The time-consuming density cube file can now be disabled in xTB calculations
- Upgraded bundled xTB program to 6.7.1
- Added new server endpoints for retrieving methods by class name
- Methods returned from the server now include their index where applicable
- Added support for the outcore (-rw) version of std2
Bugfixes:
- Fixed out of memory errors in xTB and similar programs that use large amount of stack memory (ulimit)
- Fixed xTB calculations crashing if the topo file is absent for some reason
- Fixed a bug when exclusively using basis set exchange basis sets and no ECPs are available
Digichem-library v8.1.1
New features and improvements:
- Result parsers can now accept an atoms_default argument for when coord parsing fails
Bugfixes:
- Fixed parsing xTB calculations if the topo file is absent for some reason
- Fixed fallback parser not calling Openprattle_converter correctly
- Added a patch for PySCF cube writer failing with very large structures