From 4ffb8cc9e7605f78f15fad57bb617edb1e6971ed Mon Sep 17 00:00:00 2001 From: kaka-zuumi <125692681+kaka-zuumi@users.noreply.github.com> Date: Tue, 9 Apr 2024 21:59:58 -0500 Subject: [PATCH] Update runner.py Added some lines in "runner.py" so that the "noautosym" and "nocenter" keywords can be passed from compute(...) down to NWChem --- qcengine/programs/nwchem/runner.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/qcengine/programs/nwchem/runner.py b/qcengine/programs/nwchem/runner.py index 65a08aa05..b670ec76d 100644 --- a/qcengine/programs/nwchem/runner.py +++ b/qcengine/programs/nwchem/runner.py @@ -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)