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Updated the cpmd recipe #27

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Updated the cpmd recipe #27

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53 changes: 47 additions & 6 deletions packages/cpmd/package.py
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Original file line number Diff line number Diff line change
Expand Up @@ -25,9 +25,11 @@ class Cpmd(MakefilePackage):
variant('openmp', description='Enables the use of OpenMP instructions',
default=False)
variant('mpi', description='Build with MPI support', default=False)
variant('fftw', description='Build with external FFTW support', default=False)

depends_on('lapack')
depends_on('mpi', when='+mpi')
depends_on('fftw-api@3', when='+fftw')

conflicts('^openblas threads=none', when='+openmp')
conflicts('^openblas threads=pthreads', when='+openmp')
Expand All @@ -40,11 +42,21 @@ class Cpmd(MakefilePackage):
# patch('file://{0}/patch.to.4650'.format(basedir), sha256='70e752db0b454db39ebf703944f35b584cf5bafc9addf88d372c75d04ceadbf2', level=0, when='@4.3')

def edit(self, spec, prefix):

# patch configure file
cbase = 'LINUX-GFORTRAN'
if spec.satisfies('%gcc'):
cbase = 'LINUX-GFORTRAN'
elif spec.satisfies('%intel'):
cbase = 'LINUX-INTEL'
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Suggested change
if spec.satisfies('%gcc'):
cbase = 'LINUX-GFORTRAN'
elif spec.satisfies('%intel'):
cbase = 'LINUX-INTEL'
cbase = 'LINUX-GFORTRAN'
if spec.satisfies('%intel'):
cbase = 'LINUX-INTEL'

Other why it will fail with any other compiler
If it should fail the conflicts() lines are missing

cp = FileFilter(join_path('configure', cbase))
# Compilers
if spec.satisfies('+mpi'):
## there's a bug and mpifc and mpicc are chosen
## resulting in the wrong compilers being chosen
#if spec.satisfies('^intel-oneapi-mpi'):
# fc = 'mpiifort'
# cc = 'mpiicc'
#else:
fc = spec["mpi"].mpifc
cc = spec["mpi"].mpicc
else:
Expand All @@ -57,17 +69,28 @@ def edit(self, spec, prefix):

# MPI flag
if spec.satisfies('+mpi'):
cp.filter('-D__Linux', '-D__Linux -D__PARALLEL')
cp.filter('-D__Linux', '-D__Linux -D__PARALLEL -D__HPC -D__HAS_SIZEOF')

# OpenMP flag
if spec.satisfies('+openmp'):
cp.filter('-fopenmp', self.compiler.openmp_flag)

# lapack
cp.filter(
'LIBS=.+',
"LIBS='{0}'".format(spec['lapack'].libs.ld_flags)
)
if not spec.satisfies('%intel'):
cp.filter(
'LIBS=.+',
"LIBS='{0}'".format(spec['lapack'].libs.ld_flags)
)

# External FFTW
if spec.satisfies('+fftw'):
cp.filter('-D__HAS_FFT_DEFAULT', '-D__HAS_FFT_FFTW3')
if not spec.satisfies('^mkl'):
cp.filter("FFLAGS='", "FFLAGS='-I{0}".format(spec['fftw'].include))
cp.filter(
"LIBS='",
"LIBS='{0} ".format(spec['fftw'].libs.ld_flags)
Comment on lines +89 to +92
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Suggested change
cp.filter("FFLAGS='", "FFLAGS='-I{0}".format(spec['fftw'].include))
cp.filter(
"LIBS='",
"LIBS='{0} ".format(spec['fftw'].libs.ld_flags)
cp.filter("FFLAGS='", "FFLAGS='-I{0}".format(spec['fftw-api'].include))
cp.filter(
"LIBS='",
"LIBS='{0} ".format(spec['fftw-api'].libs.ld_flags)

)

# LFLAGS
cp.filter("'-static '", '')
Expand All @@ -81,6 +104,24 @@ def edit(self, spec, prefix):
cp.filter('-ffree-line-length-none', '')
cp.filter('-falign-commons', '-Kalign_commons')

if spec.satisfies('%intel'):
cp.filter('CPP=', 'CPP=/lib/cpp -P -traditional')
#cp.filter("CPPFLAGS='-D__Linux", "CPPFLAGS='-D__Linux -DLINUX_IFC")
cp.filter("-D__HAS_FFT_DEFAULT", "-D__HAS_FFT_FFTW3")
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@nrichart nrichart Dec 23, 2022 •
edited
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Suggested change
cp.filter("-D__HAS_FFT_DEFAULT", "-D__HAS_FFT_FFTW3")

It should be handled by the variant test higher

cp.filter('-O3 -pc64', '-O2 -m64 -unroll-aggressive')
cp.filter("LFLAGS='-static-intel '", "LFLAGS=")

# The intel configure file assumes intel-mkl
# I'm trying to generalize it
if not spec.satisfies('^mkl'):
cp.filter(
'LIBS=.+',
"LIBS='{0}'".format(spec['lapack'].libs.ld_flags)
)
Comment on lines +116 to +120
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This should work for intel-mkl also no ?
In which case it is already above other why the test can be combined with the previous one line 79
if not spec.satisfies('%intel') or not spec.satisfies('^mkl'):

# Due to deprecation warning (intel-oneapi-*)
elif spec.satisfies('^intel-oneapi-mkl'):
cp.filter('-mkl=', '-qmkl=')

# create Makefile
bash = which('bash')
if spec.satisfies('+openmp'):
Expand Down