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# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack import *
import os
class Cpmd(MakefilePackage):
"""The CPMD code is a parallelized plane wave / pseudopotential
implementation of Density Functional Theory, particularly
designed for ab-initio molecular dynamics.
Move to new directory, download CPMD main archive and patch.to.XXXXs
manually, and run Spack"""
homepage = "https://www.cpmd.org/wordpress/"
basedir = os.getcwd()
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')
def edit(self, spec, prefix):
# patch configure file
cbase = 'LINUX-GFORTRAN'
cp = FileFilter(join_path('configure', cbase))
# Compilers
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))
# MPI flag
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)
# lapack
cp.filter(
'LIBS=.+',
"LIBS='{0}'".format(spec['lapack'].libs.ld_flags)
)
# LFLAGS
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')
# create Makefile
bash = which('bash')
if spec.satisfies('+omp'):
bash('./configure.sh', '-omp', cbase)
else:
bash('./configure.sh', cbase)
def install(self, spec, 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')
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'))
else:
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'
]
self.run_test(exe_name, options=opts, expected=expected)
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