atomate.vasp.workflows.tests package¶
Submodules¶
atomate.vasp.workflows.tests.test_adsorbate_workflow module¶
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class
atomate.vasp.workflows.tests.test_adsorbate_workflow.
TestAdsorptionWorkflow
(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest
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setUp
()¶
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test_wf
()¶
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atomate.vasp.workflows.tests.test_bulk_modulus_workflow module¶
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class
atomate.vasp.workflows.tests.test_bulk_modulus_workflow.
TestBulkModulusWorkflow
(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest
This test will either actually run VASP (if VASP_CMD is set) or artificially pass on outputs (if not VASP_CMD) and test the whole bulk modulus workflow and its implementation and outputs for an example calculation for silicon.
note for the developer of the test: This tests can be run in two modes if not VASP_CMD: 1. first all inputs and outputs of all deformations are present in which case
in each folder a trimmed version of task.json will be generated so that- once task.json is present, VaspRun can be skipped where task.json is
available and their “inputs” and “outputs” folders can be removed
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setUp
()¶
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setup_task_docs
()¶
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test_wf
()¶
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write_task_docs
()¶
atomate.vasp.workflows.tests.test_elastic_workflow module¶
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class
atomate.vasp.workflows.tests.test_elastic_workflow.
TestElasticWorkflow
(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest
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setUp
()¶
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test_wf
()¶
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atomate.vasp.workflows.tests.test_neb_workflow module¶
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class
atomate.vasp.workflows.tests.test_neb_workflow.
TestNudgedElasticBandWorkflow
(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest
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setUp
()¶ - Basic check for pymatgen configurations.
- Setup all test workflow.
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test_wf
()¶
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atomate.vasp.workflows.tests.test_raman_workflow module¶
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class
atomate.vasp.workflows.tests.test_raman_workflow.
TestRamanWorkflow
(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest
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setUp
()¶
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test_wf
()¶
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