From e2220990e1ee168a73ef800555e77ef76e3fc527 Mon Sep 17 00:00:00 2001 From: hadamji Date: Fri, 8 Aug 2025 11:14:23 -0400 Subject: [PATCH] temporary solution to overwriting of dftd d3 --- jobmanager/io/io.py | 2 +- jobmanager/recovery.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/jobmanager/io/io.py b/jobmanager/io/io.py index 999c5b4..ce36d60 100644 --- a/jobmanager/io/io.py +++ b/jobmanager/io/io.py @@ -994,7 +994,7 @@ def write_terachem_jobscript(name, custom_line=None, time_limit='96:00:00', tera text += ["mv features.json $SGE_O_WORKDIR/dyanmic_features.json\n"] elif terachem_line and machine in ['bridges', 'comet', 'inband']: text += ['terachem ' + name + '.in ' + '> ' + name + '.out\n'] - if custom_line: + if custom_line and not(custom_line == '# -fin inscr/' and machine != 'gibraltar'): if type(custom_line) == list: text = text[:12] + custom_line + text[12:] else: diff --git a/jobmanager/recovery.py b/jobmanager/recovery.py index b05a786..890a662 100644 --- a/jobmanager/recovery.py +++ b/jobmanager/recovery.py @@ -330,7 +330,7 @@ def clean_resub(outfile_path): infile_dict['coordinates'] = coordinates infile_dict['method'] = configure_dict['method'] infile_dict['levelshifta'], infile_dict['levelshiftb'] = configure_dict['levela'], configure_dict['levelb'] - infile_dict['dispersion'] = configure_dict['dispersion'] + # infile_dict['dispersion'] = configure_dict['dispersion'] infile_dict['constraints'] = False infile_dict['machine'] = machine