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pyscal / atomRDF

atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
https://atomrdf.pyscal.org
MIT License
10 stars 2 forks source link

Support aimsgb #142

Closed aazocar closed 4 months ago

aazocar commented 4 months ago

For the GB structures creation routine, we need to add aimsgb.

https://aimsgb-docs.readthedocs.io/en/latest/

srmnitc commented 4 months ago

@aazocar Added a new option backend='aimsgb' in the GB creation routines. By default AIMSGB is used.