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Add a hack to work around expander removing leading zeros to GROMACS
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This commit adds a hack to GROMACS when the expander removes leading
zeros.
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douglasjacobsen committed Dec 14, 2023
1 parent 0daae85 commit 7e0b3d9
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions var/ramble/repos/builtin/applications/gromacs/application.py
Original file line number Diff line number Diff line change
Expand Up @@ -110,10 +110,10 @@ class Gromacs(SpackApplication):
description='Workload type.',
values=['pme', 'rf'],
workloads=['water_gmx50', 'water_bare'])
workload_variable('input_path', default='{water_gmx50_bare}/{size}',
workload_variable('input_path', default='{water_gmx50_bare}/*{size}',
description='Input path for water GMX50',
workload='water_gmx50')
workload_variable('input_path', default='{water_bare_hbonds}/{size}',
workload_variable('input_path', default='{water_bare_hbonds}/*{size}',
description='Input path for water bare hbonds',
workload='water_bare')
workload_variable('input_path', default='{lignocellulose}/lignocellulose-rf.tpr',
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