atomate2.vasp.flowsΒΆ
Flows for running VASP calculations.
Modules
Flow for calculating surface adsorption energies. |
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Flows for calculating transport properties using VASP. |
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Core VASP flows. |
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Flows used in the calculation of defect properties. |
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Flows for calculating elastic constants. |
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Flow for electrode analysis with specific VASP implementations. |
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Flows for electron phonon calculations. |
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Module defining equation of state workflows. |
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Flows for calculating Grueneisen-Parameters. |
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Flows for Lobster computations. |
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Module defining MatPES flows. |
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Flows for running molecular dynamics simulations. |
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Module defining Materials Project workflows. |
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Define the VASP PhononMaker. |
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Define QHA flow for VASP. |