From bf93c71900a780cf9d4511e7bf0aa7b2f729d38d Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 21 Oct 2024 12:15:13 +0200 Subject: [PATCH] Changed `SFOSiteEnergies` to `FmatSFO` --- src/tcutility/job/adf.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/tcutility/job/adf.py b/src/tcutility/job/adf.py index 2d71e68d..4e60a2a3 100644 --- a/src/tcutility/job/adf.py +++ b/src/tcutility/job/adf.py @@ -22,7 +22,7 @@ def __init__(self, *args, **kwargs): self.single_point() # by default print the fock matrix - self.settings.input.adf.print = "SFOSiteEnergies" + self.settings.input.adf.print = "FmatSFO" super().__init__(*args, **kwargs) def __str__(self): @@ -451,13 +451,13 @@ def run(self): self.dependency(child) log.flow(f'SlurmID: {child.slurm_job_id}', ['straight', 'skip', 'end']) log.flow() - + if self.decompose_elstat: child_STOFIT = ADFJob(child) child_STOFIT.name += '_STOFIT' elstat_jobs[child_STOFIT.name] = child_STOFIT child_STOFIT.settings.input.adf.STOFIT = '' - child_STOFIT.settings.input.adf.PRINT = 'SFOSiteEnergies Elstat' + child_STOFIT.settings.input.adf.PRINT = 'FmatSFO Elstat' child_STOFIT.settings.input.adf.pop("NumericalQuality") child_STOFIT.settings.input.adf.BeckeGrid.Quality = "Excellent" @@ -480,7 +480,7 @@ 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 = 'SFOSiteEnergies Elstat' + child_NoElectrons.settings.input.adf.PRINT = 'FmatSFO Elstat' child_NoElectrons.charge(molecule.number_of_electrons(child_NoElectrons._molecule)) child_NoElectrons.spin_polarization(0) child_NoElectrons.settings.input.adf.pop("NumericalQuality") @@ -561,7 +561,7 @@ 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 = 'SFOSiteEnergies Elstat' + self.settings.input.adf.PRINT = 'FmatSFO Elstat' log.flow(log.Emojis.good + ' Submitting complex with STOFIT', ['split']) super().run()