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add option to ignore PLUMED version check for GROMACS #2621

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Merged
boegel merged 2 commits into from
Nov 25, 2021
Merged

add option to ignore PLUMED version check for GROMACS #2621

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14f3f03
add option to ignore PLUMED version check for GROMACS
Nov 16, 2021
ecee423
improve formatting
Nov 24, 2021
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9 changes: 7 additions & 2 deletions easybuild/easyblocks/g/gromacs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -67,6 +67,7 @@ def extra_options():
'mpiexec': ['mpirun', "MPI executable to use when running tests", CUSTOM],
'mpiexec_numproc_flag': ['-np', "Flag to introduce the number of MPI tasks when running tests", CUSTOM],
'mpi_numprocs': [0, "Number of MPI tasks to use when running tests", CUSTOM],
'ignore_plumed_version_check': [False, "Ignore the version compatibility check for PLUMED", CUSTOM],
})
extra_vars['separate_build_dir'][0] = True
return extra_vars
Expand Down Expand Up @@ -202,8 +203,12 @@ def configure_step(self):

(out, _) = run_cmd("plumed-patch -l", log_all=True, simple=False)
if not re.search(engine, out):
raise EasyBuildError("There is no support in PLUMED version %s for GROMACS %s: %s",
get_software_version('PLUMED'), self.version, out)
plumed_ver = get_software_version('PLUMED')
msg = "There is no support in PLUMED version %s for GROMACS %s: %s" % (plumed_ver, self.version, out)
if self.cfg['ignore_plumed_version_check']:
self.log.warning(msg)
else:
raise EasyBuildError(msg)

# PLUMED patching must be done at different stages depending on
# version of GROMACS. Just prepare first part of cmd here
Expand Down