Add setting VASP_RUN_DDEC6: bool = False
#587
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janosh
added
feature
| @@ -84,6 +84,11 @@ class Atomate2Settings(BaseSettings): | |||
| description="Whether to run the Bader program when parsing VASP calculations." | |||
| "Requires the bader executable to be on the path.", | |||
| ) | |||
| VASP_RUN_DDEC6: bool = Field( | |||
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It also requires an environment variable DDEC6_ATOMIC_DENSITIES_DIR. I mean, by default it assumes local directory but it's unlikely the user will copy the atomic densities to the local dir if not directed.
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Yeah, we were discussing over at materialsproject/emmet#869 (comment). I think it would be best not to bother the user with this and just handle it automatically.
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I see. Just double-check the licensing that this would be permitted, assuming you mean that you'll ship it.
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Not ship in the pymatgen package since it would burden many non-users of chargemol to download those files. But once they're in the repo, we have a stable raw.github.com URL from where we could wget them.
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Ah, that's smart. But one thing to note is that not all compute nodes have access to the network, so you might want to have a fallback option.
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Yes, fallback option for no-network situations is on the TODO list.
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Oh yes, please. Most computing centers in Europe don't have any outside connection on the compute nodes.
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #587 +/- ##
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- Coverage 75.57% 75.40% -0.18%
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Files 83 83
Lines 6793 6805 +12
Branches 1001 1008 +7
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- Hits 5134 5131 -3
- Misses 1348 1360 +12
- Partials 311 314 +3
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…TINGS.VASP_RUN_DDEC6
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Similar to existing setting
VASP_RUN_BADER, allows saving DDEC6 charge analysis automatically in any VASPTaskDoc.atomate2/src/atomate2/settings.py
Line 82 in a3215db
Related PR materialsproject/emmet#869