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Add more information to docs about modifying input settings #13

Merged
merged 6 commits into from
Nov 25, 2021
Merged

Add more information to docs about modifying input settings #13

merged 6 commits into from
Nov 25, 2021

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Andrew-S-Rosen
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@Andrew-S-Rosen Andrew-S-Rosen commented Nov 24, 2021

Addresses most of #11.

  • Clarified warning about MP settings with Atomate2.
  • Added a section to the docs about changing k-points and POTCARs.
  • Added a section to the docs about using a new config_dict.
    • Question: When I pass config_dict=user_config_dict to StaticSetGenerator, it doesn't seem to appear when I do as_keys(). Passing a config_dict to a VaspInputSetGenerator directly gives the expected behavior. Am I misunderstanding how the kwargs are passed through in StaticSetGenerator? If there's a simpler way to achieve what I did with the config_dict, let me know!
  • Corrected the structure in the FireWorks example

Note: I didn't rebuild the docs because it failed when I tried to do so. Didn't have time to dig into why.

@utf
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utf commented Nov 25, 2021

Hi @arosen93,

Question: When I pass config_dict=user_config_dict to StaticSetGenerator, it doesn't seem to appear when I do as_keys(). Passing a config_dict to a VaspInputSetGenerator directly gives the expected behavior. Am I misunderstanding how the kwargs are passed through in StaticSetGenerator? If there's a simpler way to achieve what I did with the config_dict, let me know!

This is a known bug that I fixed in the electron-phonon branch, sorry about that!

Thanks very much for this PR!

@utf
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utf commented Nov 25, 2021

You might also like to know that I've updated the powerups so that you can apply them to Maker's as well as Flows or Jobs (on the electron-phonon branch).

@utf utf merged commit 9c9d863 into materialsproject:main Nov 25, 2021
@Andrew-S-Rosen
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Ah great, good to know!

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