atomate2.common.jobsΒΆ
DFT code agnostic jobs.
Modules
Jobs for running anharmonicity quantification. |
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Jobs for defect calculations. |
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Jobs used in the calculation of elastic tensors. |
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Jobs for electrode analysis. |
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Define common jobs used in EOS workflows, electronic-structure code agnostic. |
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Jobs for Grueneisen parameter computations. |
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Jobs used for enumeration/calculation of collinear magnetic orderings. |
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Define utility functions for amorphous structure equilibration. |
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Jobs for running phonon calculations. |
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Jobs for running qha calculations. |
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Module defining common jobs. |