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gromacs: fix style issues
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danielahlin committed Dec 19, 2023
1 parent 2a70a21 commit 1fcd787
Showing 1 changed file with 8 additions and 16 deletions.
24 changes: 8 additions & 16 deletions var/ramble/repos/builtin/applications/gromacs/application.py
Original file line number Diff line number Diff line change
Expand Up @@ -119,36 +119,28 @@ class Gromacs(SpackApplication):

workload_variable('gmx', default='gmx_mpi',
description='Name of the gromacs binary',
workloads=all_workloads,
)
workloads=all_workloads)
workload_variable('grompp', default='{gmx} grompp',
description='How to run grompp',
workloads=all_workloads,
)
workloads=all_workloads)
workload_variable('mdrun', default='{gmx} mdrun',
description='How to run mdrun',
workloads=all_workloads,
)
workloads=all_workloads)
workload_variable('nsteps', default=str(20000),
description='Simulation steps',
workloads=all_workloads,
)
workloads=all_workloads)
workload_variable('resetstep', default='{str(int(0.9*{nsteps}))}',
description='Reset performance counters at this step',
workloads=all_workloads,
)
workloads=all_workloads)
workload_variable('verbose', default="-v",
description='Set to empty string to run without verbose mode',
workloads=all_workloads,
)
workloads=all_workloads)
workload_variable('notunepme', default='-notunepme',
description='Whether to set -notunepme for mdrun',
workloads=all_workloads,
)
workloads=all_workloads)
workload_variable('dlb', default='yes',
description='Whether to use dynamic load balancing for mdrun',
workloads=all_workloads,
)
workloads=all_workloads)

workload_variable('size', default='1536',
values=['0000.65', '0000.96', '0001.5',
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