Alex Ganose
Alex Ganose
@ml-evs if you have some thoughts for how to improve the docs, please go wild! IMO they could be vastly improved.
Thanks @jmmshn this looks great.
Thanks for this bug report. The predictor-corrector coordinates are parsed by pymatgen `Poscar` class but lost when the converting to the structure object. E.g., see here: https://github.com/materialsproject/atomate2/blob/daf06b4696415eee06db857819f22db91b467e52/src/atomate2/vasp/schemas/calculation.py#L503 I think a...
I'm not sure I see the problem. This is also how its done in atomate1. The calculation type is available through `task_type` and `calc_type`. > This seems to indicate that...
On Matt's point. I am also thinking to store the maker/function in the output database. However, it wouldn't be part of the task document itself but one level higher up....
@Zhuoying please can you take a look at this PR and the comments. @mattmcdermott once @Zhuoying has had a look over, I will do a final pass. Regarding enumlib, I...
This looks fantastic. Thanks so much @mattmcdermott. Once tests pass I'm happy to merge.
Thanks @mattmcdermott, I just had one thought about the schemas and VASP specific code needed.
This is fantastic. Thanks very much! The tests are failing because of a recent change in emmet. I can merge this once materialsproject/emmet#974 is merged and a new version released.
Hi @fraricci, thanks for this, it looks great! Are you able to install and run the pre-commit hook? ``` pip install pre-commit pre-commit install pre-commit run --all-files ``` This will...