diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/cp2k/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 51 |
1 files changed, 34 insertions, 17 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 8fdd1e0ca3..5f59286323 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -40,6 +40,7 @@ class Cp2k(Package): version('3.0', 'c05bc47335f68597a310b1ed75601d35') variant('mpi', default=True, description='Enable MPI support') + variant('plumed', default=False, description='Enable PLUMED support') depends_on('python') # Build dependency @@ -49,6 +50,8 @@ class Cp2k(Package): depends_on('mpi', when='+mpi') depends_on('scalapack', when='+mpi') + depends_on('plumed+shared+mpi', when='+plumed+mpi') + depends_on('plumed+shared~mpi', when='+plumed~mpi') # TODO : add dependency on libint # TODO : add dependency on libsmm, libxsmm @@ -56,7 +59,6 @@ class Cp2k(Package): # TODO : add dependency on CUDA # TODO : add dependency on PEXSI # TODO : add dependency on QUIP - # TODO : add dependency on plumed # TODO : add dependency on libwannier90 parallel = False @@ -70,22 +72,6 @@ class Cp2k(Package): # Write the custom makefile with open(makefile, 'w') as mkf: - mkf.write('CC = {0.compiler.cc}\n'.format(self)) - if '%intel' in self.spec: - # CPP is a commented command in Intel arch of CP2K - # This is the hack through which cp2k developers avoid doing : - # - # ${CPP} <file>.F > <file>.f90 - # - # and use `-fpp` instead - mkf.write('CPP = # {0.compiler.cc} -P\n'.format(self)) - mkf.write('AR = xiar -r\n') - else: - mkf.write('CPP = {0.compiler.cc} -E\n'.format(self)) - mkf.write('AR = ar -r\n') - fc = self.compiler.fc if '~mpi' in spec else self.spec['mpi'].mpifc - mkf.write('FC = {0}\n'.format(fc)) - mkf.write('LD = {0}\n'.format(fc)) # Optimization flags optflags = { 'gcc': ['-O2', @@ -110,6 +96,37 @@ class Cp2k(Package): ]) ldflags = ['-L' + spec['fftw'].prefix.lib] libs = [] + if '+plumed' in self.spec: + # Include Plumed.inc in the Makefile + mkf.write('include {0}\n'.format( + join_path(self.spec['plumed'].prefix.lib, + 'plumed', + 'src', + 'lib', + 'Plumed.inc') + )) + # Add required macro + cppflags.extend(['-D__PLUMED2']) + libs.extend([ + join_path(self.spec['plumed'].prefix.lib, 'libplumed.so') + ]) + + mkf.write('CC = {0.compiler.cc}\n'.format(self)) + if '%intel' in self.spec: + # CPP is a commented command in Intel arch of CP2K + # This is the hack through which cp2k developers avoid doing : + # + # ${CPP} <file>.F > <file>.f90 + # + # and use `-fpp` instead + mkf.write('CPP = # {0.compiler.cc} -P\n'.format(self)) + mkf.write('AR = xiar -r\n') + else: + mkf.write('CPP = {0.compiler.cc} -E\n'.format(self)) + mkf.write('AR = ar -r\n') + fc = self.compiler.fc if '~mpi' in spec else self.spec['mpi'].mpifc + mkf.write('FC = {0}\n'.format(fc)) + mkf.write('LD = {0}\n'.format(fc)) # Intel if '%intel' in self.spec: cppflags.extend([ |