search

JaGeo / LobsterPy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
https://jageo.github.io/LobsterPy/
BSD 3-Clause "New" or "Revised" License
74 stars 27 forks source link

Calc quality analysis needs to be updated #325

Closed naik-aakash closed 1 day ago

naik-aakash commented 1 month ago

After merging this https://github.com/materialsproject/pymatgen/pull/3946 PR and a newer pymatgen release, calc quality analysis needs to be updated

JaGeo commented 1 month ago

You are invited to prepare both PRs. I will merge them

JaGeo commented 1 month ago

Realated question: can you keepnthe pymatgen PR backward compatible?

naik-aakash commented 1 month ago

Realated question: can you keepnthe pymatgen PR backward compatible?

I notice, there was also overshadowed argument "type" in earlier implementation (now changed to fp_type), and also keeping backward compatibility is not possible and I did not think ahead when we wrote the code for DOS fingerprints and had added tanimoto arg as bool.

naik-aakash commented 1 month ago

You are invited to prepare both PRs. I will merge them

Yes, will do, but as mentioned, will wait for newer pymatgen release first 😃