wip: first attempt to create a python workflw ux #155
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Saving comm. w/ TB: from standata import Materials
from workflow_package import DefaultWorkflows
from jobs_package import JobBuilder
band_offset_workflow_configuration = DefaultWorkflows.get_by_name_first_match("Band Offset")
band_offset_workflow = band_offset_workflow_configuration(important_settings={"k_points": [6,6,1], ...})
job = JobBuilder(workflow=band_offset_workflow, material=Materials.get_by_name_first("Silicon"), compute={})
job.run()
job.wait_for_complete()
job.get_results() |
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Based on yaml file for VBO calculation, a notebook with configurations and builders.