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
()¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
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test_input_sets
()¶
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test_wf
()¶
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test_wf_functions
()¶
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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
()¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
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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
()¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
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test_wf
()¶
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atomate.vasp.workflows.tests.test_exchange_workflow module¶
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class
atomate.vasp.workflows.tests.test_exchange_workflow.
TestExchangeWF
(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest
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classmethod
setUpClass
()¶ Hook method for setting up class fixture before running tests in the class.
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test_workflow
()¶
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classmethod
atomate.vasp.workflows.tests.test_ferroelectric_workflow module¶
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class
atomate.vasp.workflows.tests.test_ferroelectric_workflow.
TestFerroelectricWorkflow
(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest
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setUp
(lpad=True)¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
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tearDown
()¶ Remove the scratch directory and teardown the test db.
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test_wf
()¶
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atomate.vasp.workflows.tests.test_ferroelectric_workflow.
delete_folder
(path)¶
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atomate.vasp.workflows.tests.test_ferroelectric_workflow.
get_simulated_wf
(wf)¶
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atomate.vasp.workflows.tests.test_ferroelectric_workflow.
untar_test_files
()¶
atomate.vasp.workflows.tests.test_magnetism_workflow module¶
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class
atomate.vasp.workflows.tests.test_magnetism_workflow.
TestMagneticDeformationWorkflow
(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest
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test_analysis
()¶
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class
atomate.vasp.workflows.tests.test_magnetism_workflow.
TestMagneticOrderingsWorkflow
(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest
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test_analysis
()¶
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test_ordering_enumeration
()¶
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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_neb_workflow.
get_simulated_wf
(wf)¶
atomate.vasp.workflows.tests.test_nmr module¶
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class
atomate.vasp.workflows.tests.test_nmr.
TestNMRWorkflow
(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 NMR workflow and its implementation and outputs for an example calculation for LiAlSiO4.
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setUp
()¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
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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
()¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
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test_wf
()¶
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atomate.vasp.workflows.tests.test_vasp_workflows module¶
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class
atomate.vasp.workflows.tests.test_vasp_workflows.
TestScanOptimizeWorkflow
(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest
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setUp
()¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
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test_SCAN_incar_override
()¶
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test_SCAN_large_bandgap
()¶
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test_SCAN_no_bandgap
()¶
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test_SCAN_small_bandgap
()¶
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test_SCAN_with_vdw
()¶
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class
atomate.vasp.workflows.tests.test_vasp_workflows.
TestVaspWorkflows
(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest
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setUp
()¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
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test_bandgap_check_Vasp
()¶
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test_bandstructure_Vasp
()¶
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test_chgcar_db_read
()¶
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test_chgcar_db_read_write
()¶
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test_single_Vasp
()¶
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test_single_Vasp_dbinsertion
()¶
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test_trackers
()¶
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