atomate2.common.jobs.eosΒΆ
Define common jobs used in EOS workflows, electronic-structure code agnostic.
Functions
Apply strain(s) to input structure and return transformation(s) as list. |
Classes
Fit data to an EOS. |
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Modified E(V) fit to accommodate MPMorph. |
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Modified p(V) fit to accommodate MPMorph. |
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Fit energy vs. |
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Fit pressure vs. |
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bool(x) -> bool |