Add legacy potcar checking using md5 header hashes

materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.

https://materialsproject.github.io/emmet/

Other

49 stars 63 forks source link

Add legacy potcar checking using md5 header hashes #967

Closed esoteric-ephemera closed 3 months ago

esoteric-ephemera commented 3 months ago

Adds legacy potcar checking using PotcarSingle.md5_header_hash, which is the same method as PotcarSingle.get_potcar_hash. Also add tests for the new expected behaviors and for the builder util to generate potcar hashes.