hackingmaterials
Ferroelectric workflow tests fail
@blondegeek
Not sure exactly what is the problem, but when I run locally I get the following.
Note that CircleCI is not configured to run VASP integration tests correctly so we didn't catch this whenever it actually failed (that is literally a separate issue)
====================================================================== ERROR: test_wf (atomate.vasp.workflows.tests.test_ferroelectric_workflow.TestFerroelectricWorkflow)
Traceback (most recent call last): File "/Users/ajain/Documents/code_matgen/atomate/atomate/vasp/workflows/tests/test_ferroelectric_workflow.py", line 124, in test_wf self._check_run(d, "_polar_relaxation") File "/Users/ajain/Documents/code_matgen/atomate/atomate/vasp/workflows/tests/test_ferroelectric_workflow.py", line 86, in _check_run self.assertAlmostEqual(d["calcs_reversed"][0]["output"]["structure"]["lattice"]["c"], 4.2157, 2) TypeError: 'NoneType' object is not subscriptable -------------------- >> begin captured logging << -------------------- launchpad: DEBUG: RESTARTED fw_id, launch_id to (1, 1) launchpad: INFO: Performing db tune-up launchpad: DEBUG: Updating indices... launchpad: INFO: LaunchPad was RESET. launchpad: INFO: Added a workflow. id_map: {-221: 1, -219: 2, -217: 3, -215: 4, -214: 5} launchpad: DEBUG: FW with id: 5 is unique! rocket.launcher: INFO: Created new dir /Users/ajain/Documents/code_matgen/atomate/atomate/utils/scratch/launcher_2018-02-02-22-22-51-777535 rocket.launcher: INFO: Launching Rocket launchpad: DEBUG: FW with id: 5 is unique! launchpad: DEBUG: Created/updated Launch with launch_id: 1 launchpad: DEBUG: RUNNING FW with id: 5 rocket.launcher: INFO: RUNNING fw_id: 5 in directory: /Users/ajain/Documents/code_matgen/atomate/atomate/utils/scratch/launcher_2018-02-02-22-22-51-777535 rocket.launcher: INFO: Task started: {{atomate.vasp.firetasks.write_inputs.WriteVaspFromIOSet}}. rocket.launcher: INFO: Task completed: {{atomate.vasp.firetasks.write_inputs.WriteVaspFromIOSet}} rocket.launcher: INFO: Task started: {{atomate.vasp.firetasks.run_calc.RunVaspFake}}. rocket.launcher: INFO: Rocket finished launchpad: DEBUG: FW with id: 4 is unique! rocket.launcher: INFO: Created new dir /Users/ajain/Documents/code_matgen/atomate/atomate/utils/scratch/launcher_2018-02-02-22-22-51-851444 rocket.launcher: INFO: Launching Rocket launchpad: DEBUG: FW with id: 4 is unique! launchpad: DEBUG: Created/updated Launch with launch_id: 2 launchpad: DEBUG: RUNNING FW with id: 4 rocket.launcher: INFO: RUNNING fw_id: 4 in directory: /Users/ajain/Documents/code_matgen/atomate/atomate/utils/scratch/launcher_2018-02-02-22-22-51-851444 rocket.launcher: INFO: Task started: {{atomate.vasp.firetasks.write_inputs.WriteVaspFromIOSet}}. rocket.launcher: INFO: Task completed: {{atomate.vasp.firetasks.write_inputs.WriteVaspFromIOSet}} rocket.launcher: INFO: Task started: {{atomate.vasp.firetasks.run_calc.RunVaspFake}}. rocket.launcher: INFO: Rocket finished launchpad: DEBUG: RESTARTED fw_id, launch_id to (1, 1) launchpad: INFO: Performing db tune-up launchpad: DEBUG: Updating indices... launchpad: INFO: LaunchPad was RESET.
I noticed that this got fixed when having a ~/.pmgrc.yaml file containing the following:
PMG_VASP_PSP_DIR: /path/to/your/POTCARs
Only I am not sure which specific POTCARs got it working. Anyway hope this helps.
