From 1f3f1100b321356ca765cfda7d3f40b350653519 Mon Sep 17 00:00:00 2001 From: Daniele Cesarini Date: Tue, 25 Jan 2022 19:35:09 +0100 Subject: New packages: BigDFT suite (#26853) --- .../repos/builtin/packages/bigdft-atlab/package.py | 85 ++++++++ .../repos/builtin/packages/bigdft-chess/package.py | 120 +++++++++++ .../repos/builtin/packages/bigdft-core/package.py | 134 +++++++++++++ .../builtin/packages/bigdft-futile/package.py | 100 ++++++++++ .../bigdft-libabinit/m_libpaw_mpi.F90.patch | 222 +++++++++++++++++++++ .../builtin/packages/bigdft-libabinit/package.py | 86 ++++++++ .../builtin/packages/bigdft-psolver/package.py | 113 +++++++++++ .../repos/builtin/packages/bigdft-spred/package.py | 107 ++++++++++ .../repos/builtin/packages/bigdft-suite/package.py | 39 ++++ .../repos/builtin/packages/libgain/package.py | 25 +++ .../repos/builtin/packages/py-bigdft/package.py | 31 +++ 11 files changed, 1062 insertions(+) create mode 100644 var/spack/repos/builtin/packages/bigdft-atlab/package.py create mode 100644 var/spack/repos/builtin/packages/bigdft-chess/package.py create mode 100644 var/spack/repos/builtin/packages/bigdft-core/package.py create mode 100644 var/spack/repos/builtin/packages/bigdft-futile/package.py create mode 100644 var/spack/repos/builtin/packages/bigdft-libabinit/m_libpaw_mpi.F90.patch create mode 100644 var/spack/repos/builtin/packages/bigdft-libabinit/package.py create mode 100644 var/spack/repos/builtin/packages/bigdft-psolver/package.py create mode 100644 var/spack/repos/builtin/packages/bigdft-spred/package.py create mode 100644 var/spack/repos/builtin/packages/bigdft-suite/package.py create mode 100644 var/spack/repos/builtin/packages/libgain/package.py create mode 100644 var/spack/repos/builtin/packages/py-bigdft/package.py diff --git a/var/spack/repos/builtin/packages/bigdft-atlab/package.py b/var/spack/repos/builtin/packages/bigdft-atlab/package.py new file mode 100644 index 0000000000..5fc6f832b8 --- /dev/null +++ b/var/spack/repos/builtin/packages/bigdft-atlab/package.py @@ -0,0 +1,85 @@ +# 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 + ) diff --git a/var/spack/repos/builtin/packages/bigdft-chess/package.py b/var/spack/repos/builtin/packages/bigdft-chess/package.py new file mode 100644 index 0000000000..d975c822af --- /dev/null +++ b/var/spack/repos/builtin/packages/bigdft-chess/package.py @@ -0,0 +1,120 @@ +# 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 + ) diff --git a/var/spack/repos/builtin/packages/bigdft-core/package.py b/var/spack/repos/builtin/packages/bigdft-core/package.py new file mode 100644 index 0000000000..6d5df88413 --- /dev/null +++ b/var/spack/repos/builtin/packages/bigdft-core/package.py @@ -0,0 +1,134 @@ +# 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 + ) diff --git a/var/spack/repos/builtin/packages/bigdft-futile/package.py b/var/spack/repos/builtin/packages/bigdft-futile/package.py new file mode 100644 index 0000000000..936b9f301a --- /dev/null +++ b/var/spack/repos/builtin/packages/bigdft-futile/package.py @@ -0,0 +1,100 @@ +# 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 + ) diff --git a/var/spack/repos/builtin/packages/bigdft-libabinit/m_libpaw_mpi.F90.patch b/var/spack/repos/builtin/packages/bigdft-libabinit/m_libpaw_mpi.F90.patch new file mode 100644 index 0000000000..4ee3c1df31 --- /dev/null +++ b/var/spack/repos/builtin/packages/bigdft-libabinit/m_libpaw_mpi.F90.patch @@ -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 diff --git a/var/spack/repos/builtin/packages/bigdft-libabinit/package.py b/var/spack/repos/builtin/packages/bigdft-libabinit/package.py new file mode 100644 index 0000000000..ff61338334 --- /dev/null +++ b/var/spack/repos/builtin/packages/bigdft-libabinit/package.py @@ -0,0 +1,86 @@ +# 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 + ) diff --git a/var/spack/repos/builtin/packages/bigdft-psolver/package.py b/var/spack/repos/builtin/packages/bigdft-psolver/package.py new file mode 100644 index 0000000000..1ae24f617b --- /dev/null +++ b/var/spack/repos/builtin/packages/bigdft-psolver/package.py @@ -0,0 +1,113 @@ +# 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 + ) diff --git a/var/spack/repos/builtin/packages/bigdft-spred/package.py b/var/spack/repos/builtin/packages/bigdft-spred/package.py new file mode 100644 index 0000000000..10a4cbac9c --- /dev/null +++ b/var/spack/repos/builtin/packages/bigdft-spred/package.py @@ -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 + ) diff --git a/var/spack/repos/builtin/packages/bigdft-suite/package.py b/var/spack/repos/builtin/packages/bigdft-suite/package.py new file mode 100644 index 0000000000..a5dd855ea8 --- /dev/null +++ b/var/spack/repos/builtin/packages/bigdft-suite/package.py @@ -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)) diff --git a/var/spack/repos/builtin/packages/libgain/package.py b/var/spack/repos/builtin/packages/libgain/package.py new file mode 100644 index 0000000000..30a6ebeabf --- /dev/null +++ b/var/spack/repos/builtin/packages/libgain/package.py @@ -0,0 +1,25 @@ +# 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 + ) diff --git a/var/spack/repos/builtin/packages/py-bigdft/package.py b/var/spack/repos/builtin/packages/py-bigdft/package.py new file mode 100644 index 0000000000..2566e4d34f --- /dev/null +++ b/var/spack/repos/builtin/packages/py-bigdft/package.py @@ -0,0 +1,31 @@ +# 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" -- cgit v1.2.3-60-g2f50