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Alias VaspInputSet to VaspInputGenerator #3566

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merged 3 commits into from Feb 23, 2024
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@janosh janosh commented Jan 20, 2024

To accomodate atomate2 terminology.

Closes #3565.

@utf @davidwaroquiers Let me know if this serves your purpose and if you think more changes along similar lines would make sense.

@janosh janosh added io Input/output functionality vasp Vienna Ab initio Simulation Package labels Jan 20, 2024
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Thanks @janosh !
I would add the aliases to the subclasses too. For the base VaspInputSet, it's almost never used directly so it would not clarify things for the users. I can do that and make a PR to your vasp-input-gen-alias. I think it would be useful to add some explanations or note on this in the documentation. I will see to add this somewhere, at least in the API docstrings somewhere, maybe also somewhere in the main documentation, but I don't think there is anything (yet) about the io sets there.

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janosh commented Jan 22, 2024

I can do that and make a PR to your vasp-input-gen-alias. I think it would be useful to add some explanations or note on this in the documentation

please, doc improvements are always welcome!

I would add the aliases to the subclasses too.

there are 23 subclasses that inherit from VaspInputSet via DictSet. not sure we need aliases for all of them. but only adding it for some seems inconsistent. not sure what's best

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janosh commented Feb 18, 2024

@davidwaroquiers this PR is conflicting now so I'm leaning towards resolving and merging now. you can then make a subsequent PR straight to master

@janosh janosh merged commit f6b8236 into master Feb 23, 2024
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@janosh janosh deleted the vasp-input-gen-alias branch February 23, 2024 10:52
@janosh janosh added the ecosystem Concerning the larger pymatgen ecosystem label Feb 23, 2024
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Add alias VaspInputGenerator for VaspInputSet
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