From 3aa155913615e7878ccc17234e4c3c14cef90595 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Fri, 24 May 2024 11:20:10 +0200 Subject: [PATCH 1/2] Now checking if freq or numfreq is in main before reading the vibrational data --- src/tcutility/results/orca.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tcutility/results/orca.py b/src/tcutility/results/orca.py index 1e32823a..b8a06f33 100644 --- a/src/tcutility/results/orca.py +++ b/src/tcutility/results/orca.py @@ -221,7 +221,7 @@ def get_calc_settings(info: Result) -> Result: # determine if the wavefunction are unrestricted or not ret.unrestricted = any(tag in main for tag in ["uhf", "uno"]) ret.used_qros = info.input.sections.mdci.UseQROs and info.input.sections.mdci.UseQROs.lower() == "true" - ret.frequencies = "freq" in main + ret.frequencies = "freq" in main or 'numfreq' in main ret.charge = int(info.input.system.charge) ret.spin_polarization = int(info.input.system.multiplicity) - 1 ret.multiplicity = int(info.input.system.multiplicity) From c22d13197b56d29e181985e90e6e313fa07533fb Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Fri, 24 May 2024 11:20:25 +0200 Subject: [PATCH 2/2] The task attribute was being set to info instead of ret --- src/tcutility/results/orca.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/tcutility/results/orca.py b/src/tcutility/results/orca.py index b8a06f33..cac4b324 100644 --- a/src/tcutility/results/orca.py +++ b/src/tcutility/results/orca.py @@ -150,11 +150,11 @@ def get_input(info: Result) -> Result: line = line.replace(':', '') ret.system.molecule.add_atom(plams.Atom(symbol=line.split()[0], coords=[float(x) for x in line.split()[1:4]])) - info.task = "SinglePoint" + ret.task = "SinglePoint" if "optts" in [x.lower() for x in ret.main]: - info.task = "TransitionStateSearch" + ret.task = "TransitionStateSearch" elif "opt" in [x.lower() for x in ret.main]: - info.task = "GeometryOptimization" + ret.task = "GeometryOptimization" return ret