Andrew S. Rosen
Andrew S. Rosen
We should note in the documentation (at least) that the `"_id"` key gets stripped below. This meant I couldn't use `"_id"` from `MongoStore` index store when instantiating my `S3Store`. https://github.com/materialsproject/maggma/blob/44a251af2df4eed50b5d0e616d6bb845446c17cc/src/maggma/stores/aws.py#L364-L366
Hi @brlec: Thank you for your very nice work on surfaxe. I wanted to ask if there's a possibility you'd be willing to upload surfaxe to PyPI anytime soon. I'm...
With the addition of the `prefect-dask` codebase directly into `prefect`, I think it's worth considering adding support for `pip install prefect[dask]` as a convenience option for end-users. I have enabled...
**Describe the bug** As described in further detail in https://github.com/materialsproject/atomate2/pull/834, both MACE-MP-0 and M3GNet tests are not running properly in CI.
I want to open up a discussion here. In the `NonSCFSetGenerator`, the following logic is applied: https://github.com/materialsproject/atomate2/blob/22b2fa0f7152aa7716906da4cf08672b8960d45d/src/atomate2/vasp/sets/core.py#L305-L310 For metals, does it make sense to be using SIGMA = 0.2 in...
Right now, we have duplication of information between pymatgen and atomate2. With https://github.com/materialsproject/pymatgen/pull/3484, there are no remaining blockers to using pymatgen sets in atomate2. At some point, atomate2 should make...
I discovered this in my repos and found it in yours too, which isn't surprising because I've basically copied your docs building process... :) When Sphinx builds your docs, it...
The VASP manual states that if `LELF` is set to `True`, `NPAR` (and `NCORE`) should be 1. Let's add a check for that in https://github.com/materialsproject/atomate2/blob/main/src/atomate2/vasp/sets/base.py Source: https://www.vasp.at/wiki/index.php/LELF
I think we should strive to have a better quick start guide in the docs. Not using VASP. Something that can be run on the local machine and get you...
### Problem Most of the MP software stack has some basic information on the README about the supported Python versions. However, `mp-api` doesn't have this. Users running on Python 3.8...