Completely rewrote the Crystal parser using the new parser-framework. Added more comprehensive unit tests directly to the parser repository using pytest. Tested with 1200+ calculations from production.
Also added/improved the following:
- Geometry optimization
- Band structures
- Density of states
- Improved functional detection with fallback options
- Fixed issues with periodic boundary detection
- More reliable reading of input structure that takes into account supercell generation and substitutions
- Handling of "ghost" atoms
- Added support for atomic numbers in the NAT format.
- Improved layout for parser-specific metainfo.
I added a few new convenience methods to
nomad.atomutils, and slightly increased the