From 25eac1a26db5d293fdf21234f1ae9cccaf035904 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Wed, 23 Oct 2024 20:56:51 +0200 Subject: [PATCH] Elstat print option is now appended to the PRINT settings instead of overwriting it --- src/tcutility/job/adf.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/tcutility/job/adf.py b/src/tcutility/job/adf.py index aca04b8c..3c5298a4 100644 --- a/src/tcutility/job/adf.py +++ b/src/tcutility/job/adf.py @@ -458,7 +458,7 @@ def run(self): child_STOFIT.name += '_STOFIT' elstat_jobs[child_STOFIT.name] = child_STOFIT child_STOFIT.settings.input.adf.STOFIT = '' - child_STOFIT.settings.input.adf.PRINT = 'FmatSFO Elstat' + child_STOFIT.settings.input.adf.PRINT += ' Elstat' child_STOFIT.settings.input.adf.pop("NumericalQuality") child_STOFIT.settings.input.adf.BeckeGrid.Quality = "Excellent" @@ -482,7 +482,7 @@ def run(self): child_NoElectrons.name += '_NoElectrons' elstat_jobs[child_NoElectrons.name] = child_NoElectrons child_NoElectrons.settings.input.adf.STOFIT = '' - child_NoElectrons.settings.input.adf.PRINT = 'FmatSFO Elstat' + child_NoElectrons.settings.input.adf.PRINT = +' Elstat' child_NoElectrons.charge(molecule.number_of_electrons(child_NoElectrons._molecule)) child_NoElectrons.spin_polarization(0) child_NoElectrons.settings.input.adf.pop("NumericalQuality") @@ -564,7 +564,7 @@ def run(self): for frag_name in frag_names: self.settings.input.adf.fragments[frag_name + '_STOFIT'] = j(elstat_jobs['frag_' + frag_name + '_STOFIT'].workdir, 'adf.rkf') self.settings.input.adf.STOFIT = '' - self.settings.input.adf.PRINT = 'FmatSFO Elstat' + self.settings.input.adf.PRINT += ' Elstat' [self._sbatch.pop(key, None) for key in ["D", "chdir", "J", "job_name", "o", "output"]] log.flow(log.Emojis.good + ' Submitting complex with STOFIT', ['split']) super().run()