Towards v1.0 - Githubissues

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

Towards v1.0 #77

Open srmnitc opened 7 months ago

srmnitc commented 7 months ago

Features

[x] Add substitutional defects (#78 )
[x] Add interstitial defects (#79 )
[x] Wrapper for dislocations using atomman
[x] Reach test coverage
[ ] Add ASE bulk as a direct option for structure creation
[x] Add API docs
[ ] Add type hinting
[ ] lint with black
[ ] Add example notebooks
[ ] maybe add hashing with position, other atom attributes, and cell.

srmnitc commented 7 months ago

@aazocar feel free to add more items as needed