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plumed : adding dependents

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* cp2k : added plumed
* gromacs : patched pme load balancing
* gromacs : added plumed
This commit is contained in:
Massimiliano Culpo
2016-08-04 09:42:02 +02:00
committed by alalazo
parent 2b94d7cf8e
commit 15d9fb1879
3 changed files with 71 additions and 18 deletions
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51
var/spack/repos/builtin/packages/cp2k/package.py
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@@ -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 @@ def install(self, spec, prefix):
# 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 @@ def install(self, spec, prefix):
])
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([