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New packages: BigDFT suite (#26853)

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Daniele Cesarini 2022-01-25 19:35:09 +01:00 committed by GitHub
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commit 1f3f1100b3
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85
var/spack/repos/builtin/packages/bigdft-atlab/package.py Normal file
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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 *
class BigdftAtlab(AutotoolsPackage):
"""BigDFT-atlab: library for ATomic related operations."""
homepage = "https://bigdft.org/"
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('develop', branch='devel')
version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f')
version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41')
version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8')
version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909')
variant('mpi', default=True, description='Enable MPI support')
variant('openmp', default=True, description='Enable OpenMP support')
variant('openbabel', default=False, description='Enable detection of openbabel compilation')
depends_on('mpi', when='+mpi')
depends_on('openbabel', when='+openbabel')
for vers in ['1.8.1', '1.8.2', '1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-futile@{0}'.format(vers), when='@{0}'.format(vers))
phases = ['autoreconf', 'configure', 'build', 'install']
build_directory = "atlab"
def autoreconf(self, spec, prefix):
autoreconf = which('autoreconf')
with working_dir(self.build_directory):
autoreconf('-fi')
def configure_args(self):
spec = self.spec
prefix = self.prefix
openmp_flag = []
if '+openmp' in spec:
openmp_flag.append(self.compiler.openmp_flag)
args = [
"FCFLAGS=%s" % " ".join(openmp_flag),
"--with-futile-libs=%s" % spec['bigdft-futile'].prefix.lib,
"--with-futile-incs=%s" % spec['bigdft-futile'].prefix.include,
"--with-moduledir=%s" % prefix.include,
"--prefix=%s" % prefix,
"--without-etsf-io",
]
if '+mpi' in spec:
args.append("CC=%s" % spec['mpi'].mpicc)
args.append("CXX=%s" % spec['mpi'].mpicxx)
args.append("FC=%s" % spec['mpi'].mpifc)
args.append("F90=%s" % spec['mpi'].mpifc)
args.append("F77=%s" % spec['mpi'].mpif77)
else:
args.append("--disable-mpi")
if '+openmp' in spec:
args.append("--with-openmp")
else:
args.append("--without-openmp")
if '+openbabel' in spec:
args.append("--enable-openbabel")
args.append("--with-openbabel-libs=%s" % spec['openbabel'].prefix.lib)
args.append("--with-openbabel-incs=%s" % spec['openbabel'].prefix.include)
return args
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries(
'libatlab-*', root=self.prefix, shared=shared, recursive=True
)

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var/spack/repos/builtin/packages/bigdft-chess/package.py Normal file
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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 *
class BigdftChess(AutotoolsPackage, CudaPackage):
"""BigDFT-CheSS: A module for performing Fermi Operator Expansions
via Chebyshev Polynomials."""
homepage = "https://bigdft.org/"
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('develop', branch='devel')
version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f')
version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41')
version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8')
version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909')
version('1.8.2', sha256='042e5a3b478b1a4c050c450a9b1be7bcf8e13eacbce4759b7f2d79268b298d61')
version('1.8.1', sha256='e09ff0ba381f6ffbe6a3c0cb71db5b73117874beb41f22a982a7e5ba32d018b3')
variant('mpi', default=True, description='Enable MPI support')
variant('openmp', default=True, description='Enable OpenMP support')
variant('scalapack', default=True, description='Enable SCALAPACK support')
variant('ntpoly', default=False, description='Option to use NTPoly')
# variant('minpack', default=False, description='Give the link-line for MINPACK')
depends_on('python@:2.8', type=('build', 'run'), when="@:1.8.3")
depends_on('python@3.0:', type=('build', 'run'), when="@1.9.0:")
depends_on('python@3.0:', type=('build', 'run'), when="@develop")
depends_on('blas')
depends_on('lapack')
depends_on('py-pyyaml')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack')
depends_on('ntpoly', when='+ntpoly')
# depends_on('netlib-minpack', when='+minpack')
for vers in ['1.8.1', '1.8.2', '1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-futile@{0}'.format(vers), when='@{0}'.format(vers))
for vers in ['1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-atlab@{0}'.format(vers), when='@{0}'.format(vers))
phases = ['autoreconf', 'configure', 'build', 'install']
build_directory = "chess"
def autoreconf(self, spec, prefix):
autoreconf = which('autoreconf')
with working_dir(self.build_directory):
autoreconf('-fi')
def configure_args(self):
spec = self.spec
prefix = self.prefix
python_version = spec['python'].version.up_to(2)
pyyaml = join_path(spec['py-pyyaml'].prefix.lib,
'python{0}'.format(python_version))
openmp_flag = []
if '+openmp' in spec:
openmp_flag.append(self.compiler.openmp_flag)
linalg = []
if '+scalapack' in spec:
linalg.append(spec['scalapack'].libs.ld_flags)
args = [
"FCFLAGS=%s" % " ".join(openmp_flag),
"--with-ext-linalg=%s" % " ".join(linalg),
"--with-pyyaml-path=%s" % pyyaml,
"--with-futile-libs=%s" % spec['bigdft-futile'].prefix.lib,
"--with-futile-incs=%s" % spec['bigdft-futile'].headers.include_flags,
"--with-moduledir=%s" % prefix.include,
"--prefix=%s" % prefix,
"--without-etsf-io",
]
if '+mpi' in spec:
args.append("CC=%s" % spec['mpi'].mpicc)
args.append("CXX=%s" % spec['mpi'].mpicxx)
args.append("FC=%s" % spec['mpi'].mpifc)
args.append("F90=%s" % spec['mpi'].mpifc)
args.append("F77=%s" % spec['mpi'].mpif77)
else:
args.append("--disable-mpi")
if '+openmp' in spec:
args.append("--with-openmp")
else:
args.append("--without-openmp")
if spec.satisfies('@1.8.3:') or spec.satisfies('@develop'):
args.append("--with-atlab-libs=%s" % spec['bigdft-atlab'].prefix.lib)
if '+cuda' in spec:
args.append("--enable-cuda-gpu")
args.append("--with-cuda-path=%s" % spec['cuda'].prefix)
args.append("--with-cuda-libs=%s" % spec['cuda'].libs.link_flags)
if '+minpack' in spec:
args.append("--with-minpack")
if '+ntpoly' in spec:
args.append("--enable-ntpoly")
return args
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries(
'libCheSS-*', root=self.prefix, shared=shared, recursive=True
)

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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 *
class BigdftCore(AutotoolsPackage, CudaPackage):
"""BigDFT-core: the core components of BigDFT, an electronic structure calculation
based on Daubechies wavelets."""
homepage = "https://bigdft.org/"
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('develop', branch='devel')
version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f')
version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41')
version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8')
version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909')
version('1.8.2', sha256='042e5a3b478b1a4c050c450a9b1be7bcf8e13eacbce4759b7f2d79268b298d61')
version('1.8.1', sha256='e09ff0ba381f6ffbe6a3c0cb71db5b73117874beb41f22a982a7e5ba32d018b3')
variant('mpi', default=True, description='Enable MPI support')
variant('openmp', default=True, description='Enable OpenMP support')
variant('scalapack', default=True, description='Enable SCALAPACK support')
variant('openbabel', default=False, description='Enable detection of openbabel compilation')
depends_on('python@:2.8', type=('build', 'run'), when="@:1.8.3")
depends_on('python@3.0:', type=('build', 'run'), when="@1.9.0:")
depends_on('python@3.0:', type=('build', 'run'), when="@develop")
depends_on('blas')
depends_on('lapack')
depends_on('py-pyyaml')
depends_on('libgain')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack')
depends_on('openbabel', when='+openbabel')
depends_on('libxc@:2.2.2', when='@:1.9.1')
depends_on('libxc@:4.3.4', when='@1.9.2:')
depends_on('libxc@:4.3.4', when='@develop')
for vers in ['1.8.1', '1.8.2', '1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-futile@{0}'.format(vers), when='@{0}'.format(vers))
depends_on('bigdft-chess@{0}'.format(vers), when='@{0}'.format(vers))
depends_on('bigdft-psolver@{0}'.format(vers), when='@{0}'.format(vers))
depends_on('bigdft-libabinit@{0}'.format(vers), when='@{0}'.format(vers))
phases = ['autoreconf', 'configure', 'build', 'install']
build_directory = "bigdft"
def autoreconf(self, spec, prefix):
autoreconf = which('autoreconf')
with working_dir(self.build_directory):
autoreconf('-fi')
def configure_args(self):
spec = self.spec
prefix = self.prefix
python_version = spec['python'].version.up_to(2)
pyyaml = join_path(spec['py-pyyaml'].prefix.lib,
'python{0}'.format(python_version))
openmp_flag = []
if '+openmp' in spec:
openmp_flag.append(self.compiler.openmp_flag)
linalg = []
if '+scalapack' in spec:
linalg.append(spec['scalapack'].libs.ld_flags)
linalg.append(spec['lapack'].libs.ld_flags)
linalg.append(spec['blas'].libs.ld_flags)
args = [
"FCFLAGS=%s" % " ".join(openmp_flag),
"--with-ext-linalg=%s" % " ".join(linalg),
"--with-pyyaml-path=%s" % pyyaml,
"--with-futile-libs=%s" % spec['bigdft-futile'].prefix.lib,
"--with-futile-incs=%s" % spec['bigdft-futile'].headers.include_flags,
"--with-chess-libs=%s" % spec['bigdft-chess'].prefix.lib,
"--with-chess-incs=%s" % spec['bigdft-chess'].headers.include_flags,
"--with-psolver-libs=%s" % spec['bigdft-psolver'].prefix.lib,
"--with-psolver-incs=%s" % spec['bigdft-psolver'].headers.include_flags,
"--with-libABINIT-libs=%s" % spec['bigdft-libabinit'].prefix.lib,
"--with-libABINIT-incs=%s" % spec['bigdft-libabinit'].headers.include_flags,
"--with-libgain-libs=%s" % spec['libgain'].libs.ld_flags,
"--with-libgain-incs=%s" % spec['libgain'].headers.include_flags,
"--with-libxc-libs=%s %s" % (spec['libxc'].libs.ld_flags,
spec['libxc'].libs.ld_flags + "f90"),
"--with-libxc-incs=%s" % spec['libxc'].headers.include_flags,
"--with-moduledir=%s" % prefix.include,
"--prefix=%s" % prefix,
"--without-etsf-io",
]
if '+mpi' in spec:
args.append("CC=%s" % spec['mpi'].mpicc)
args.append("CXX=%s" % spec['mpi'].mpicxx)
args.append("FC=%s" % spec['mpi'].mpifc)
args.append("F90=%s" % spec['mpi'].mpifc)
args.append("F77=%s" % spec['mpi'].mpif77)
else:
args.append("--disable-mpi")
if '+openmp' in spec:
args.append("--with-openmp")
else:
args.append("--without-openmp")
if '+cuda' in spec:
args.append("--enable-opencl")
args.append("--with-ocl-path=%s" % spec['cuda'].prefix)
args.append("--enable-cuda-gpu")
args.append("--with-cuda-path=%s" % spec['cuda'].prefix)
args.append("--with-cuda-libs=%s" % spec['cuda'].libs.link_flags)
if '+openbabel' in spec:
args.append("--enable-openbabel")
args.append("--with-openbabel-libs=%s" % spec['openbabel'].prefix.lib)
args.append("--with-openbabel-incs=%s" % spec['openbabel'].prefix.include)
return args
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries(
'libbigdft-*', root=self.prefix, shared=shared, recursive=True
)

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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 *
class BigdftFutile(AutotoolsPackage, CudaPackage):
"""BigDFT-futile: a library handling most common FORTRAN low-level operations,
like memory managment, profiling routines, I/O operations.
It also supports yaml output and parsing for fortran programs.
It also provides wrappers routines to MPI and linear algebra operations.
This library is intensively used in BigDFT packages."""
homepage = "https://bigdft.org/"
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('develop', branch='devel')
version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f')
version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41')
version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8')
version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909')
version('1.8.2', sha256='042e5a3b478b1a4c050c450a9b1be7bcf8e13eacbce4759b7f2d79268b298d61')
version('1.8.1', sha256='e09ff0ba381f6ffbe6a3c0cb71db5b73117874beb41f22a982a7e5ba32d018b3')
variant('mpi', default=True, description='Enable MPI support')
variant('openmp', default=True, description='Enable OpenMP support')
depends_on('python@:2.8', type=('build', 'run'), when="@:1.8.3")
depends_on('python@3.0:', type=('build', 'run'), when="@1.9.0:")
depends_on('python@3.0:', type=('build', 'run'), when="@develop")
depends_on('blas')
depends_on('lapack')
depends_on('libyaml')
depends_on('py-pyyaml')
depends_on('mpi', when='+mpi')
phases = ['autoreconf', 'configure', 'build', 'install']
build_directory = "futile"
def autoreconf(self, spec, prefix):
autoreconf = which('autoreconf')
with working_dir(self.build_directory):
autoreconf('-fi')
def configure_args(self):
spec = self.spec
prefix = self.prefix
linalg = [spec['blas'].libs.ld_flags, spec['lapack'].libs.ld_flags]
python_version = spec['python'].version.up_to(2)
pyyaml = join_path(spec['py-pyyaml'].prefix.lib,
'python{0}'.format(python_version))
openmp_flag = []
if '+openmp' in spec:
openmp_flag.append(self.compiler.openmp_flag)
args = [
"FCFLAGS=%s" % " ".join(openmp_flag),
"--with-ext-linalg=%s" % " ".join(linalg),
"--with-yaml-path=%s" % spec['libyaml'].prefix,
"--with-pyyaml-path=%s" % pyyaml,
"--prefix=%s" % prefix,
]
if '+openmp' in spec:
args.append("--with-openmp")
else:
args.append("--without-openmp")
if '+mpi' in spec:
args.append("CC=%s" % spec['mpi'].mpicc)
args.append("CXX=%s" % spec['mpi'].mpicxx)
args.append("FC=%s" % spec['mpi'].mpifc)
args.append("F90=%s" % spec['mpi'].mpifc)
args.append("F77=%s" % spec['mpi'].mpif77)
else:
args.append("--disable-mpi")
if '+cuda' in spec:
args.append("--enable-opencl")
args.append("--with-ocl-path=%s" % spec['cuda'].prefix)
args.append("--enable-cuda-gpu")
args.append("--with-cuda-path=%s" % spec['cuda'].prefix)
return args
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries(
'libfutile-*', root=self.prefix, shared=shared, recursive=True
)

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var/spack/repos/builtin/packages/bigdft-libabinit/m_libpaw_mpi.F90.patch Normal file
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@ -0,0 +1,222 @@
--- a/libABINIT/src/libpaw/m_libpaw_mpi.F90
+++ b/libABINIT/src/libpaw/m_libpaw_mpi.F90
@@ -54,6 +54,24 @@
integer,public,parameter :: xpaw_mpi_comm_null = 0
#endif
+ type xpaw_mpi_attr
+ integer :: attr_data
+ end type
+
+ interface xpaw_mpi_attr
+ module procedure new_xpaw_mpi_attr
+ end interface
+
+ interface mod
+ module procedure mod_xpaw_mpi_attr
+ end interface
+
+#ifdef HAVE_MPI
+ type(xpaw_mpi_attr),public,parameter :: xpaw_mpi_tag_ub = xpaw_mpi_attr(MPI_TAG_UB)
+#else
+ integer,public,parameter :: xpaw_mpi_tag_ub = 1
+#endif
+
!----------------------------------------------------------------------
!MPI public procedures.
@@ -180,6 +198,32 @@
CONTAINS !===========================================================
!!***
+function new_xpaw_mpi_attr(key_val)
+ type(xpaw_mpi_attr) :: new_xpaw_mpi_attr
+ integer, intent(in) :: key_val
+!Local variables-------------------
+ integer :: mpierr
+#ifdef HAVE_MPI
+ integer :: attribute_val
+ logical :: lflag
+#endif
+
+ ! Deprecated in MPI2 but not all MPI2 implementations provide MPI_Comm_get_attr !
+ call MPI_ATTR_GET(xpaw_mpi_world, key_val, attribute_val, lflag, mpierr)
+ !call MPI_Comm_get_attr(xpaw_mpi_world, key_val, attribute_val, lflag, mpierr)
+
+ if (lflag) new_xpaw_mpi_attr%attr_data = attribute_val
+end function
+
+
+function mod_xpaw_mpi_attr(a, p)
+ integer :: mod_xpaw_mpi_attr
+ integer, intent(in) :: a
+ type(xpaw_mpi_attr), intent(in) :: p
+
+ mod_xpaw_mpi_attr = mod(a, p%attr_data)
+end function
+
!!****f* m_libpaw_mpi/xpaw_mpi_abort
!! NAME
!! xpaw_mpi_abort
@@ -2297,7 +2341,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1)
- my_tag = MOD(tag,MPI_TAG_UB)
+ my_tag = MOD(tag,xpaw_mpi_tag_ub)
call MPI_RECV(xval,n1,MPI_INTEGER,source,my_tag,spaceComm,MPI_STATUS_IGNORE,ier)
end if
#endif
@@ -2358,7 +2402,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1)
- my_tag = MOD(tag,MPI_TAG_UB)
+ my_tag = MOD(tag,xpaw_mpi_tag_ub)
call MPI_RECV(xval,n1,MPI_DOUBLE_PRECISION,source,my_tag,spaceComm,MPI_STATUS_IGNORE,ier)
end if
#endif
@@ -2419,7 +2463,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1) ; n2=size(xval,dim=2)
- my_tag=MOD(tag,MPI_TAG_UB)
+ my_tag=MOD(tag,xpaw_mpi_tag_ub)
call MPI_RECV(xval,n1*n2,MPI_DOUBLE_PRECISION,source,my_tag,spaceComm,MPI_STATUS_IGNORE,ier)
end if
#endif
@@ -2480,7 +2524,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1) ; n2=size(xval,dim=2) ; n3=size(xval,dim=3)
- my_tag=MOD(tag,MPI_TAG_UB)
+ my_tag=MOD(tag,xpaw_mpi_tag_ub)
call MPI_RECV(xval,n1*n2*n3,MPI_DOUBLE_PRECISION,source,my_tag,spaceComm,MPI_STATUS_IGNORE,ier)
end if
#endif
@@ -2541,7 +2585,7 @@
ierr=0
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
- my_tag=MOD(tag,MPI_TAG_UB)
+ my_tag=MOD(tag,xpaw_mpi_tag_ub)
n1=size(xval)
call MPI_IRECV(xval,n1,MPI_INTEGER,source,my_tag,spaceComm,request,ier)
ierr=ier
@@ -2604,7 +2648,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1)
- my_tag=MOD(tag,MPI_TAG_UB)
+ my_tag=MOD(tag,xpaw_mpi_tag_ub)
call MPI_IRECV(xval,n1,MPI_DOUBLE_PRECISION,source,my_tag,spaceComm,request,ier)
ierr=ier
end if
@@ -2666,7 +2710,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1);n2=size(xval,dim=2)
- my_tag=MOD(tag,MPI_TAG_UB)
+ my_tag=MOD(tag,xpaw_mpi_tag_ub)
call MPI_IRECV(xval,n1*n2,MPI_DOUBLE_PRECISION,source,my_tag,spaceComm,request,ier)
ierr=ier
end if
@@ -2727,7 +2771,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1)
- my_tag = MOD(tag,MPI_TAG_UB)
+ my_tag = MOD(tag,xpaw_mpi_tag_ub)
call MPI_SEND(xval,n1,MPI_INTEGER,dest,my_tag,spaceComm,ier)
end if
#endif
@@ -2785,7 +2829,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1)
- my_tag = MOD(tag,MPI_TAG_UB)
+ my_tag = MOD(tag,xpaw_mpi_tag_ub)
call MPI_SEND(xval,n1,MPI_DOUBLE_PRECISION,dest,my_tag,spaceComm,ier)
end if
#endif
@@ -2843,7 +2887,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1) ; n2=size(xval,dim=2)
- my_tag = MOD(tag,MPI_TAG_UB)
+ my_tag = MOD(tag,xpaw_mpi_tag_ub)
call MPI_SEND(xval,n1*n2,MPI_DOUBLE_PRECISION,dest,my_tag,spaceComm,ier)
end if
#endif
@@ -2901,7 +2945,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1) ; n2=size(xval,dim=2) ; n3=size(xval,dim=3)
- my_tag = MOD(tag,MPI_TAG_UB)
+ my_tag = MOD(tag,xpaw_mpi_tag_ub)
call MPI_SEND(xval,n1*n2*n3,MPI_DOUBLE_PRECISION,dest,my_tag,spaceComm,ier)
end if
#endif
@@ -2961,7 +3005,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1)
- my_tag = MOD(tag,MPI_TAG_UB)
+ my_tag = MOD(tag,xpaw_mpi_tag_ub)
call MPI_ISEND(xval,n1,MPI_INTEGER,dest,my_tag,spaceComm,request,ier)
ierr=ier
end if
@@ -3020,7 +3064,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1)
- my_tag = MOD(tag,MPI_TAG_UB)
+ my_tag = MOD(tag,xpaw_mpi_tag_ub)
call MPI_ISEND(xval,n1,MPI_DOUBLE_PRECISION,dest,my_tag,spaceComm,request,ier)
ierr=ier
end if
@@ -3079,7 +3123,7 @@
#if defined HAVE_MPI
if (spaceComm /= xpaw_mpi_comm_self .and. spaceComm /= xpaw_mpi_comm_null) then
n1=size(xval,dim=1) ; n1=size(xval,dim=2)
- my_tag = MOD(tag,MPI_TAG_UB)
+ my_tag = MOD(tag,xpaw_mpi_tag_ub)
call MPI_ISEND(xval,n1*n2,MPI_DOUBLE_PRECISION,dest,my_tag,spaceComm,request,ier)
ierr=ier
end if
@@ -3145,7 +3189,7 @@
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==xpaw_mpi_comm_null.or.(n1==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
- tag = MOD(n1,MPI_TAG_UB)
+ tag = MOD(n1,xpaw_mpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,n1,MPI_INTEGER,sender,tag,spaceComm,status,ier)
end if
@@ -3212,7 +3256,7 @@
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==xpaw_mpi_comm_null.or.(n1==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
- tag = MOD(n1,MPI_TAG_UB)
+ tag = MOD(n1,xpaw_mpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,n1,MPI_DOUBLE_PRECISION,sender,tag,spaceComm,status,ier)
end if
@@ -3279,7 +3323,7 @@
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==xpaw_mpi_comm_null.or.(nt==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
- tag=MOD(nt,MPI_TAG_UB)
+ tag=MOD(nt,xpaw_mpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,nt,MPI_DOUBLE_PRECISION,sender,tag,spaceComm,status,ier)
end if
@@ -3346,7 +3390,7 @@
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==xpaw_mpi_comm_null.or.(nt==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
- tag=MOD(nt,MPI_TAG_UB)
+ tag=MOD(nt,xpaw_mpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,nt,MPI_DOUBLE_PRECISION,sender,tag,spaceComm,status,ier)
end if

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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 *
class BigdftLibabinit(AutotoolsPackage):
"""BigDFT-libABINIT: this is a subsection of files coming from ABINIT software package,
to which BigDFT has been coupled since the early days. It handles different parts
like symmetries, ewald corrections, PAW routines, density and potential mixing
routines and some MD minimizers."""
homepage = "https://bigdft.org/"
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('develop', branch='devel')
version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f')
version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41')
version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8')
version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909')
version('1.8.2', sha256='042e5a3b478b1a4c050c450a9b1be7bcf8e13eacbce4759b7f2d79268b298d61')
version('1.8.1', sha256='e09ff0ba381f6ffbe6a3c0cb71db5b73117874beb41f22a982a7e5ba32d018b3')
variant('mpi', default=True, description='Enable MPI support')
depends_on('python@:2.8', type=('build', 'run'), when="@:1.8.3")
depends_on('python@3.0:', type=('build', 'run'), when="@1.9.0:")
depends_on('python@3.0:', type=('build', 'run'), when="@develop")
depends_on('mpi', when='+mpi')
depends_on('libxc@:2.2.2', when='@:1.9.1')
depends_on('libxc@:4.3.4', when='@1.9.1:')
depends_on('libxc@:4.3.4', when='@develop')
for vers in ['1.8.1', '1.8.2', '1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-futile@{0}'.format(vers), when='@{0}'.format(vers))
patch('m_libpaw_mpi.F90.patch', when='@:1.8.2')
phases = ['autoreconf', 'configure', 'build', 'install']
build_directory = "libABINIT"
def autoreconf(self, spec, prefix):
autoreconf = which('autoreconf')
with working_dir(self.build_directory):
if spec.satisfies('@:1.8.2'):
autoreconf('-i')
else:
autoreconf('-fi')
def configure_args(self):
spec = self.spec
prefix = self.prefix
args = [
"--with-libxc-libs=%s %s" % (spec['libxc'].libs.ld_flags,
spec['libxc'].libs.ld_flags + "f90"),
"--with-libxc-incs=%s" % spec['libxc'].headers.include_flags,
"--with-futile-libs=%s" % spec['bigdft-futile'].prefix.lib,
"--with-futile-incs=%s" % spec['bigdft-futile'].headers.include_flags,
"--with-moduledir=%s" % prefix.include,
"--prefix=%s" % prefix,
]
if '+mpi' in spec:
args.append("CC=%s" % spec['mpi'].mpicc)
args.append("CXX=%s" % spec['mpi'].mpicxx)
args.append("FC=%s" % spec['mpi'].mpifc)
args.append("F90=%s" % spec['mpi'].mpifc)
args.append("F77=%s" % spec['mpi'].mpif77)
else:
args.append("--disable-mpi")
return args
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries(
'libabinit', root=self.prefix, shared=shared, recursive=True
)

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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 *
class BigdftPsolver(AutotoolsPackage, CudaPackage):
"""BigDFT-Psolver: a flexible real-space Poisson Solver based on
Interpolating Scaling Functions. It constitutes a fundamental building block
of BigDFT code, and it can also be used separately and linked to other codes."""
homepage = "https://bigdft.org/"
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('develop', branch='devel')
version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f')
version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41')
version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8')
version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909')
version('1.8.2', sha256='042e5a3b478b1a4c050c450a9b1be7bcf8e13eacbce4759b7f2d79268b298d61')
version('1.8.1', sha256='e09ff0ba381f6ffbe6a3c0cb71db5b73117874beb41f22a982a7e5ba32d018b3')
variant('mpi', default=True, description='Enable MPI support')
variant('openmp', default=True, description='Enable OpenMP support')
variant('scalapack', default=True, description='Enable SCALAPACK support')
depends_on('python@:2.8', type=('build', 'run'), when="@:1.8.3")
depends_on('python@3.0:', type=('build', 'run'), when="@1.9.0:")
depends_on('python@3.0:', type=('build', 'run'), when="@develop")
depends_on('blas')
depends_on('lapack')
depends_on('py-pyyaml')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack')
for vers in ['1.8.1', '1.8.2', '1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-futile@{0}'.format(vers), when='@{0}'.format(vers))
for vers in ['1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-atlab@{0}'.format(vers), when='@{0}'.format(vers))
phases = ['autoreconf', 'configure', 'build', 'install']
build_directory = "psolver"
def autoreconf(self, spec, prefix):
autoreconf = which('autoreconf')
with working_dir(self.build_directory):
autoreconf('-fi')
def configure_args(self):
spec = self.spec
prefix = self.prefix
python_version = spec['python'].version.up_to(2)
pyyaml = join_path(spec['py-pyyaml'].prefix.lib,
'python{0}'.format(python_version))
openmp_flag = []
if '+openmp' in spec:
openmp_flag.append(self.compiler.openmp_flag)
linalg = []
if '+scalapack' in spec:
linalg.append(spec['scalapack'].libs.ld_flags)
linalg.append(spec['lapack'].libs.ld_flags)
linalg.append(spec['blas'].libs.ld_flags)
args = [
"FCFLAGS=%s" % " ".join(openmp_flag),
"--with-ext-linalg=%s" % " ".join(linalg),
"--with-pyyaml-path=%s" % pyyaml,
"--with-futile-libs=%s" % spec['bigdft-futile'].prefix.lib,
"--with-futile-incs=%s" % spec['bigdft-futile'].headers.include_flags,
"--with-moduledir=%s" % prefix.include,
"--prefix=%s" % prefix,
"--without-etsf-io",
]
if '+mpi' in spec:
args.append("CC=%s" % spec['mpi'].mpicc)
args.append("CXX=%s" % spec['mpi'].mpicxx)
args.append("FC=%s" % spec['mpi'].mpifc)
args.append("F90=%s" % spec['mpi'].mpifc)
args.append("F77=%s" % spec['mpi'].mpif77)
else:
args.append("--disable-mpi")
if '+openmp' in spec:
args.append("--with-openmp")
else:
args.append("--without-openmp")
if spec.satisfies('@1.8.3:') or spec.satisfies('@develop'):
args.append("--with-atlab-libs=%s" % spec['bigdft-atlab'].prefix.lib)
if '+cuda' in spec:
args.append("--enable-cuda-gpu")
args.append("--with-cuda-path=%s" % spec['cuda'].prefix)
args.append("--with-cuda-libs=%s" % spec['cuda'].libs.link_flags)
return args
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries(
'libPSolver-*', root=self.prefix, shared=shared, recursive=True
)

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@ -0,0 +1,107 @@
# 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 *
class BigdftSpred(AutotoolsPackage):
"""BigDFT-spred: a library for structure prediction tools,
that is compiled on top of BigDFT routines."""
homepage = "https://bigdft.org/"
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('develop', branch='devel')
version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f')
version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41')
version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8')
version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909')
version('1.8.2', sha256='042e5a3b478b1a4c050c450a9b1be7bcf8e13eacbce4759b7f2d79268b298d61')
version('1.8.1', sha256='e09ff0ba381f6ffbe6a3c0cb71db5b73117874beb41f22a982a7e5ba32d018b3')
variant('mpi', default=True, description='Enable MPI support')
variant('openmp', default=True, description='Enable OpenMP support')
variant('scalapack', default=True, description='Enable SCALAPACK support')
depends_on('python@:2.8', type=('build', 'run'), when="@:1.8.3")
depends_on('python@3.0:', type=('build', 'run'), when="@1.9.0:")
depends_on('python@3.0:', type=('build', 'run'), when="@develop")
depends_on('blas')
depends_on('lapack')
depends_on('py-pyyaml')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack')
for vers in ['1.8.1', '1.8.2', '1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-futile@{0}'.format(vers), when='@{0}'.format(vers))
depends_on('bigdft-psolver@{0}'.format(vers), when='@{0}'.format(vers))
depends_on('bigdft-core@{0}'.format(vers), when='@{0}'.format(vers))
phases = ['autoreconf', 'configure', 'build', 'install']
build_directory = "spred"
def autoreconf(self, spec, prefix):
autoreconf = which('autoreconf')
with working_dir(self.build_directory):
autoreconf('-fi')
def configure_args(self):
spec = self.spec
prefix = self.prefix
python_version = spec['python'].version.up_to(2)
pyyaml = join_path(spec['py-pyyaml'].prefix.lib,
'python{0}'.format(python_version))
openmp_flag = []
if '+openmp' in spec:
openmp_flag.append(self.compiler.openmp_flag)
linalg = []
if '+scalapack' in spec:
linalg.append(spec['scalapack'].libs.ld_flags)
linalg.append(spec['lapack'].libs.ld_flags)
linalg.append(spec['blas'].libs.ld_flags)
args = [
"FCFLAGS=%s" % " ".join(openmp_flag),
"--with-ext-linalg=%s" % " ".join(linalg),
"--with-pyyaml-path=%s" % pyyaml,
"--with-futile-libs=%s" % spec['bigdft-futile'].prefix.lib,
"--with-futile-incs=%s" % spec['bigdft-futile'].headers.include_flags,
"--with-psolver-libs=%s" % spec['bigdft-psolver'].prefix.lib,
"--with-psolver-incs=%s" % spec['bigdft-psolver'].headers.include_flags,
"--with-core-libs=%s" % spec['bigdft-core'].prefix.lib,
"--with-core-incs=%s" % spec['bigdft-core'].headers.include_flags,
"--with-moduledir=%s" % prefix.include,
"--prefix=%s" % prefix,
]
if '+mpi' in spec:
args.append("CC=%s" % spec['mpi'].mpicc)
args.append("CXX=%s" % spec['mpi'].mpicxx)
args.append("FC=%s" % spec['mpi'].mpifc)
args.append("F90=%s" % spec['mpi'].mpifc)
args.append("F77=%s" % spec['mpi'].mpif77)
else:
args.append("--disable-mpi")
if '+openmp' in spec:
args.append("--with-openmp")
else:
args.append("--without-openmp")
return args
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries(
'libspred-*', root=self.prefix, shared=shared, recursive=True
)

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@ -0,0 +1,39 @@
# 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 *
class BigdftSuite(BundlePackage):
"""BigDFT-suite: the complete suite of BigDFT for electronic structure calculation
based on Daubechies wavelets."""
homepage = "https://bigdft.org/"
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('develop', branch='devel')
version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f')
version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41')
version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8')
version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909')
version('1.8.2', sha256='042e5a3b478b1a4c050c450a9b1be7bcf8e13eacbce4759b7f2d79268b298d61')
version('1.8.1', sha256='e09ff0ba381f6ffbe6a3c0cb71db5b73117874beb41f22a982a7e5ba32d018b3')
depends_on('python@:2.8', type=('run'), when="@:1.8.3")
depends_on('python@3.0:', type=('run'), when="@1.9.0:")
depends_on('python@3.0:', type=('run'), when="@develop")
for vers in ['1.8.1', '1.8.2', '1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-futile@{0}'.format(vers), when='@{0}'.format(vers))
depends_on('bigdft-psolver@{0}'.format(vers), when='@{0}'.format(vers))
depends_on('bigdft-libabinit@{0}'.format(vers), when='@{0}'.format(vers))
depends_on('bigdft-chess@{0}'.format(vers), when='@{0}'.format(vers))
depends_on('bigdft-core@{0}'.format(vers), when='@{0}'.format(vers))
depends_on('bigdft-spred@{0}'.format(vers), when='@{0}'.format(vers))
for vers in ['1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-atlab@{0}'.format(vers), when='@{0}'.format(vers))
for vers in ['1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('py-bigdft@{0}'.format(vers), when='@{0}'.format(vers))

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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 *
class Libgain(AutotoolsPackage):
"""GaIn is intended to provide routines with a relatively simple interface
for calculation of overlap, kinetic and 2,3 and 4 center Coulomb integrals
over either Solid or Cubic Harmonics Gaussian basis sets."""
homepage = "https://bigdft.org/"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('1.0.0', sha256='3e02637433272f5edfee74ea47abf93ab7e3f1ce717664d22329468a5bd45c3a',
url="https://gitlab.com/l_sim/bigdft-suite/-/raw/1.9.1/GaIn-1.0.tar.gz")
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries(
'libGaIn', root=self.prefix, shared=shared, recursive=True
)

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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 *
class PyBigdft(PythonPackage):
"""BigDFT: the python interface of BigDFT for electronic structure calculation
based on Daubechies wavelets."""
homepage = "https://bigdft.org/"
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('develop', branch='devel')
version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f')
version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41')
version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8')
depends_on('python@:2.8', type=('build', 'run'), when="@:1.8.3")
depends_on('python@3.0:', type=('build', 'run'), when="@1.9.0:")
depends_on('python@3.0:', type=('build', 'run'), when="@develop")
depends_on('py-numpy')
depends_on('py-setuptools')
for vers in ['1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-futile@{0}'.format(vers), type='run', when='@{0}'.format(vers))
build_directory = "PyBigDFT"