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GROMACS: more control over building gmxapi Python package #3982

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GROMACS: more control over building gmxapi Python package #3982

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11 changes: 10 additions & 1 deletion easybuild/easyblocks/g/gromacs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -71,6 +71,8 @@ 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],
'python_pkg': [None, "Build gmxapi Python package. None (default) is auto-detect." +
"True or False forces behaviour.", CUSTOM],
'ignore_plumed_version_check': [False, "Ignore the version compatibility check for PLUMED", CUSTOM],
'plumed': [None, "Try to apply PLUMED patches. None (default) is auto-detect. " +
"True or False forces behaviour.", CUSTOM],
Expand Down Expand Up @@ -334,7 +336,14 @@ def configure_step(self):
if gromacs_version >= '2020':
# build Python bindings if Python is loaded as a dependency
python_root = get_software_root('Python')
if python_root:
if self.cfg['python_pkg'] is True and not python_root:
msg = "Building Python gmxapi has been requested but Python is not listed as a dependency."
raise EasyBuildError(msg)
elif python_root and self.cfg['python_pkg'] is False:
msg = "Python was found, but compilation without Python gmxapi has been requested."
self.log.info(msg)
self.cfg.update('configopts', "-DGMX_PYTHON_PACKAGE=OFF")
elif python_root:
self.cfg.update('configopts', "-DGMX_PYTHON_PACKAGE=ON")
bin_python = os.path.join(python_root, 'bin', 'python')
# For find_package(PythonInterp)
Expand Down