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Get compute program from InputSpecification instead of keywords for b… #303

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Get compute program from InputSpecification instead of keywords for b… #303

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a3f6b0e
Get compute program from InputSpecification instead of keywords for b…
coltonbh May 19, 2021
1156a60
Update test
coltonbh May 20, 2021
c48d205
pop from input_specification["keywords"]
coltonbh May 20, 2021
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2 changes: 1 addition & 1 deletion qcengine/procedures/berny.py
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Original file line number Diff line number Diff line change
Expand Up @@ -54,7 +54,7 @@ def compute(self, input_data: "OptimizationInput", config: "TaskConfig") -> "Opt
input_data = input_data.dict()
geom_qcng = input_data["initial_molecule"]
comput = {**input_data["input_specification"], "molecule": geom_qcng}
program = input_data["keywords"].pop("program")
program = comput["keywords"].pop("program")
trajectory = []
output_data = input_data.copy()
try:
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2 changes: 1 addition & 1 deletion qcengine/tests/test_procedures.py
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Expand Up @@ -85,7 +85,7 @@ def test_berny_stdout(input_data):

input_data["initial_molecule"] = qcng.get_molecule("water")
input_data["input_specification"]["model"] = {"method": "HF", "basis": "sto-3g"}
input_data["keywords"]["program"] = "psi4"
input_data["input_specification"]["keywords"] = {"program": "psi4"}

input_data = OptimizationInput(**input_data)

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