Alex Ganose comments

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                                            Alex Ganose

Enhancement: Extended name filtering capabilities for the `name_filter` method.

Thanks very much for the suggestion. I wonder whether an alternative option is to allow a filter function. This could the be extremely flexible about how the filtering is performed....

Feat: Add DeepMD MLFF support

Thanks for this @MoseyQAQ. I agree with @JaGeo, there doesn't seem much point adding something already with a deprecation notice. I would remove the concrete implementations but leave the rest...

Feat: Add DeepMD MLFF support

Thanks @esoteric-ephemera and @MoseyQAQ. Is this ready for final review?

Add `Flow.metadata` attribute used in `Flow.update_metadata` method

@janosh I lost track of this. Is it good to go?

BUG: database not updating after job is finished

@edansi, do the VASP calculation files get gzipped for the hanging calculation?

BUG: database not updating after job is finished

Ok, that would imply that the issue is not with database insertion since the VASP job has not yet got to the gzipping part. I agree this could be an...

Anharmonicity Quantification workflow

Hi @JaGeo would you be happy to lead the review on this WF since it is phonon related?

Bump pymatgen from 2024.6.10 to 2024.7.18

@tpurcell90, the failing tests are related to the FHI-aims code. Can you take a look? ``` ValueError: No AIMS_SPECIES_DIR variable found in the config file. Please set the variable in...

[WIP] Frequency Flattening Optimizer

Thanks, this looks great to me.

Tutorial for Pydantic validation

Thanks for this @tomdemeyere. I think it looks great. As @JaGeo said, if you can add a little more motivation to why this is useful that would be perfect. For...