New feature:
- add to method for xyz format (#240)
Bug fixings and improvements:
- Fix issues in the UTs and workflow (#229)
- Improve CP2K (#233 #234 #235 )
- add sanitize_guanidine_Catom, in the rdkit sanitizer (#231)
- Improve support for ASE's io library (#238)
- bug_fix | read "nelm" | compatible with vasp6 format change (#239)
