
committed by
Todd Gamblin

parent
d7b624457f
commit
b27e78cd78
@@ -25,7 +25,7 @@
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from spack import *
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class Gromacs(Package):
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class Gromacs(CMakePackage):
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"""GROMACS (GROningen MAchine for Chemical Simulations) is a molecular
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dynamics package primarily designed for simulations of proteins, lipids
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and nucleic acids. It was originally developed in the Biophysical
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@@ -64,28 +64,22 @@ def patch(self):
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if '+plumed' in self.spec:
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self.spec['plumed'].package.apply_patch(self)
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def install(self, spec, prefix):
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def cmake_args(self):
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options = []
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if '+mpi' in spec:
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if '+mpi' in self.spec:
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options.append('-DGMX_MPI:BOOL=ON')
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if '+double' in spec:
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if '+double' in self.spec:
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options.append('-DGMX_DOUBLE:BOOL=ON')
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if '~shared' in spec:
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if '~shared' in self.spec:
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options.append('-DBUILD_SHARED_LIBS:BOOL=OFF')
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if '+debug' in spec:
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if '+debug' in self.spec:
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options.append('-DCMAKE_BUILD_TYPE:STRING=Debug')
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else:
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options.append('-DCMAKE_BUILD_TYPE:STRING=Release')
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options.extend(std_cmake_args)
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with working_dir('spack-build', create=True):
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cmake('..', *options)
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make()
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make('install')
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return options
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