From 61d33ebf06114c23e42b258b8dea645667a8b5af Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Wed, 7 Feb 2024 14:02:03 +0100 Subject: [PATCH] Now removing the sbatch settings of the original parent job so that they can be repopulated --- src/tcutility/job/adf.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/src/tcutility/job/adf.py b/src/tcutility/job/adf.py index 37a19a10..c3a0b264 100644 --- a/src/tcutility/job/adf.py +++ b/src/tcutility/job/adf.py @@ -398,12 +398,11 @@ def run(self): log.flow() # also do the calculation with SCF cycles set to 1 - self.settings.input.adf.SCF.Iterations = 0 - self.settings.input.adf.print = 'FMatSFO' # by default print the fock matrix for each SCF cycle - self.settings.input.adf.AllPoints = 'Yes' - self.settings.input.adf.FullFock = 'Yes' + self.SCF(iterations=0) + # we must repopulate the sbatch settings for the new run + [self._sbatch.pop(key, None) for key in ['D', 'chdir', 'J', 'job_name', 'o', 'output']] self.name = 'complex_SCF0' - log.flow(log.Emojis.good + ' Submitting extra job with 1 SCF cycle', ['split']) + log.flow(log.Emojis.good + ' Submitting extra job with 0 SCF iterations', ['split']) super().run() log.flow(f'SlurmID: {self.slurm_job_id}', ['straight', 'end'])