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modify tests
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srmnitc committed May 2, 2024
1 parent 9389589 commit 60f2726
Showing 1 changed file with 2 additions and 47 deletions.
49 changes: 2 additions & 47 deletions tests/test_workflow.py
Original file line number Diff line number Diff line change
Expand Up @@ -6,51 +6,6 @@
import shutil

def test_wf_creation():
s = KnowledgeGraph()
wf = Workflow(s)
kg = KnowledgeGraph()
#kg.enable_workflow(pr, workflow_environment='pyiron')

def test_lattice_props():
s = KnowledgeGraph()
wf = Workflow(s)
parent_sys = System.create.element.Cr(graph=s)
#add some defects
parent_sys.delete(indices=[0])
child_sys = System.create.element.Cr(graph=s)
#trick workflow and add info
wf.parent_sample = parent_sys.sample
wf.structure = child_sys
wf.sample = child_sys.sample
wf.add_structural_relation()


def test_add_method():
for pot in ['meam', 'eam', 'lj', 'ace', 'nequip']:
s = KnowledgeGraph()
wf = Workflow(s)
parent_sys = System.create.element.Cr(graph=s)
#add some defects
parent_sys.delete(indices=[0])
child_sys = System.create.element.Cr(graph=s)
#trick workflow and add info
wf.parent_sample = parent_sys.sample
wf.structure = child_sys
wf.sample = child_sys.sample
wf.add_structural_relation()
wf.main_id = 2314
wf.mdict = {"method": "MolecularDynamics",
"temperature": 100,
"pressure": 0,
"dof": ["AtomicPosition", "CellVolume"],
"ensemble": "IsothermalisobaricEnsemble",
"id": 2314,
"potential": {"uri": "https://doi.org/xxx",
"type": pot,
"label": "string" },
"workflow_manager": {"uri": "xxxx",
"label": "pyiron"},
"software": [ {"uri": "xxxx", "label": "lammps"},],
"outputs": [{"label": "TotalEnergy", "value": 2.301, "unit": "EV",
"associate_to_sample": True}],
"inputs": [ {"label": "AnotherInput", "value": 0.1, "unit": None },]
}
wf.add_method()

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