diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/cpmd/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/cpmd/package.py | 124 |
1 files changed, 73 insertions, 51 deletions
diff --git a/var/spack/repos/builtin/packages/cpmd/package.py b/var/spack/repos/builtin/packages/cpmd/package.py index 944be0f218..18d7cad4ed 100644 --- a/var/spack/repos/builtin/packages/cpmd/package.py +++ b/var/spack/repos/builtin/packages/cpmd/package.py @@ -20,87 +20,109 @@ class Cpmd(MakefilePackage): url = "file://{0}/cpmd-v4.3.tar.gz".format(basedir) manual_download = True - version('4.3', sha256='4f31ddf045f1ae5d6f25559d85ddbdab4d7a6200362849df833632976d095df4') - - variant('omp', description='Enables the use of OMP instructions', - default=False) - variant('mpi', description='Build with MPI support', default=False) - - depends_on('lapack') - depends_on('mpi', when='+mpi') - - conflicts('^openblas threads=none', when='+omp') - conflicts('^openblas threads=pthreads', when='+omp') - - patch('file://{0}/patch.to.4612'.format(basedir), sha256='3b7d91e04c40418ad958069234ec7253fbf6c4be361a1d5cfd804774eeb44915', level=0, when='@4.3') - patch('file://{0}/patch.to.4615'.format(basedir), sha256='5ec5790fb6ca64632bcc1b0f5b8f3423c54455766a0979ff4136624bbe8d49eb', level=0, when='@4.3') - patch('file://{0}/patch.to.4616'.format(basedir), sha256='ac0bc215c4259f55da4dc59803fe636f797e241f8a01974e05730c9778ad44c4', level=0, when='@4.3') - patch('file://{0}/patch.to.4621'.format(basedir), sha256='2d2bc7e37246032fc354f51da7dbdb5a219dd228867399931b0e94da1265d5ca', level=0, when='@4.3') - patch('file://{0}/patch.to.4624'.format(basedir), sha256='0a19687528264bf91c9f50ffdc0b920a8511eecf5259b667c8c29350f9dabc53', level=0, when='@4.3') + version("4.3", sha256="4f31ddf045f1ae5d6f25559d85ddbdab4d7a6200362849df833632976d095df4") + + variant("omp", description="Enables the use of OMP instructions", default=False) + variant("mpi", description="Build with MPI support", default=False) + + depends_on("lapack") + depends_on("mpi", when="+mpi") + + conflicts("^openblas threads=none", when="+omp") + conflicts("^openblas threads=pthreads", when="+omp") + + patch( + "file://{0}/patch.to.4612".format(basedir), + sha256="3b7d91e04c40418ad958069234ec7253fbf6c4be361a1d5cfd804774eeb44915", + level=0, + when="@4.3", + ) + patch( + "file://{0}/patch.to.4615".format(basedir), + sha256="5ec5790fb6ca64632bcc1b0f5b8f3423c54455766a0979ff4136624bbe8d49eb", + level=0, + when="@4.3", + ) + patch( + "file://{0}/patch.to.4616".format(basedir), + sha256="ac0bc215c4259f55da4dc59803fe636f797e241f8a01974e05730c9778ad44c4", + level=0, + when="@4.3", + ) + patch( + "file://{0}/patch.to.4621".format(basedir), + sha256="2d2bc7e37246032fc354f51da7dbdb5a219dd228867399931b0e94da1265d5ca", + level=0, + when="@4.3", + ) + patch( + "file://{0}/patch.to.4624".format(basedir), + sha256="0a19687528264bf91c9f50ffdc0b920a8511eecf5259b667c8c29350f9dabc53", + level=0, + when="@4.3", + ) def edit(self, spec, prefix): # patch configure file - cbase = 'LINUX-GFORTRAN' - cp = FileFilter(join_path('configure', cbase)) + cbase = "LINUX-GFORTRAN" + cp = FileFilter(join_path("configure", cbase)) # Compilers - if spec.satisfies('+mpi'): + if spec.satisfies("+mpi"): fc = spec["mpi"].mpifc cc = spec["mpi"].mpicc else: fc = spack_fc cc = spack_cc - cp.filter('FC=.+', "FC='{0}'".format(fc)) - cp.filter('CC=.+', "CC='{0}'".format(cc)) - cp.filter('LD=.+', "LD='{0}'".format(fc)) + cp.filter("FC=.+", "FC='{0}'".format(fc)) + cp.filter("CC=.+", "CC='{0}'".format(cc)) + cp.filter("LD=.+", "LD='{0}'".format(fc)) # MPI flag - if spec.satisfies('+mpi'): - cp.filter('-D__Linux', '-D__Linux -D__PARALLEL') + if spec.satisfies("+mpi"): + cp.filter("-D__Linux", "-D__Linux -D__PARALLEL") # OMP flag - if spec.satisfies('+omp'): - cp.filter('-fopenmp', self.compiler.openmp_flag) + if spec.satisfies("+omp"): + cp.filter("-fopenmp", self.compiler.openmp_flag) # lapack - cp.filter( - 'LIBS=.+', - "LIBS='{0}'".format(spec['lapack'].libs.ld_flags) - ) + cp.filter("LIBS=.+", "LIBS='{0}'".format(spec["lapack"].libs.ld_flags)) # LFLAGS - cp.filter("'-static '", '') + cp.filter("'-static '", "") # Compiler specific - if spec.satisfies('%fj'): - cp.filter('-ffixed-form', '-Fixed') - cp.filter('-ffree-line-length-none', '') - cp.filter('-falign-commons', '-Kalign_commons') + if spec.satisfies("%fj"): + cp.filter("-ffixed-form", "-Fixed") + cp.filter("-ffree-line-length-none", "") + cp.filter("-falign-commons", "-Kalign_commons") # create Makefile - bash = which('bash') - if spec.satisfies('+omp'): - bash('./configure.sh', '-omp', cbase) + bash = which("bash") + if spec.satisfies("+omp"): + bash("./configure.sh", "-omp", cbase) else: - bash('./configure.sh', cbase) + bash("./configure.sh", cbase) def install(self, spec, prefix): - install_tree('.', prefix) + install_tree(".", prefix) def test(self): test_dir = self.test_suite.current_test_data_dir - test_file = join_path(test_dir, '1-h2o-pbc-geoopt.inp') + test_file = join_path(test_dir, "1-h2o-pbc-geoopt.inp") opts = [] - if self.spec.satisfies('+mpi'): - exe_name = self.spec['mpi'].prefix.bin.mpirun - opts.extend(['-n', '2']) - opts.append(join_path(self.prefix.bin, 'cpmd.x')) + if self.spec.satisfies("+mpi"): + exe_name = self.spec["mpi"].prefix.bin.mpirun + opts.extend(["-n", "2"]) + opts.append(join_path(self.prefix.bin, "cpmd.x")) else: - exe_name = 'cpmd.x' + exe_name = "cpmd.x" opts.append(test_file) opts.append(test_dir) - expected = ['2 1 H O 1.84444 0.97604', - '3 1 H O 1.84444 0.97604', - '2 1 3 H O H 103.8663' - ] + expected = [ + "2 1 H O 1.84444 0.97604", + "3 1 H O 1.84444 0.97604", + "2 1 3 H O H 103.8663", + ] self.run_test(exe_name, options=opts, expected=expected) |