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QCEngine/NWChem interface minor update #446

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QCEngine/NWChem interface minor update #446

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4ffb8cc
Update runner.py
kaka-zuumi Apr 10, 2024
36bb3fa
Merge pull request #1 from kaka-zuumi/kaka-zuumi-patch-1
kaka-zuumi Apr 10, 2024
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6 changes: 6 additions & 0 deletions qcengine/programs/nwchem/runner.py
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Original file line number Diff line number Diff line change
Expand Up @@ -184,6 +184,12 @@ def build_input(
val = opts.pop("geometry__autosym")
molcmd = re.sub(r"geometry ([^\n]*)", rf"geometry \1 autosym {val}", molcmd)

# Added these keywords so that coordinates (and gradients) are not shifted or reoriented
if opts.get("geometry__noautosym", False):
molcmd = re.sub(r"geometry ([^\n]*)", r"geometry \1 noautosym", molcmd)
if opts.pop("geometry__nocenter", False):
molcmd = re.sub(r"geometry ([^\n]*)", r"geometry \1 nocenter", molcmd)

# Handle calc type and quantum chemical method
mdccmd, mdcopts = muster_modelchem(input_model.model.method, input_model.driver, opts.pop("qc_module", False))
opts.update(mdcopts)
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