New package: rmgdft. (#23313)

1 files changed, 96 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/rmgdft/package.py b/var/spack/repos/builtin/packages/rmgdft/package.py
new file mode 100644
index 0000000000..b251fe4539
--- /dev/null
+++ b/var/spack/repos/builtin/packages/rmgdft/package.py
@@ -0,0 +1,96 @@
+# 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 Rmgdft(CMakePackage):
+    """RMGDFT is a high performance real-space density functional code
+       designed for large scale electronic structure calculations."""
+
+    homepage = "http://www.rmgdft.org/"
+    git      = "https://github.com/RMGDFT/rmgdft.git"
+    maintainers = ['elbriggs']
+    tags = ['ecp', 'ecp-apps']
+    version('master', branch='master')
+    version('4.2.2', tag='v4.2.2')
+    version('4.2.1', tag='v4.2.1')
+
+    variant('build_type', default='Release',
+            description='The build type to build',
+            values=('Debug', 'Release', 'RelWithDebInfo'))
+
+    variant('qmcpack', default=True,
+            description='Build with qmcpack interface.')
+
+    variant('local_orbitals', default=True,
+            description='Build O(N) variant.')
+
+    # Normally we want this but some compilers (e.g. IBM) are
+    # very slow when this is on so provide the option to disable
+    variant('internal_pp', default=True,
+            description='Include built-in pseudopotentials. Normally '
+                        'enabled but some compilers are slow when '
+                        'this is on so provide a disable option.')
+
+    # RMGDFT 4.0.0 or later requires compiler support for C++14
+    compiler_warning = 'RMGDFT 4.0.0 or later requires a ' \
+                       'compiler with support for C++14'
+    conflicts('%gcc@:4', when='@3.6.0:', msg=compiler_warning)
+    conflicts('%intel@:17', when='@3.6.0:', msg=compiler_warning)
+    conflicts('%pgi@:17', when='@3.6.0:', msg=compiler_warning)
+    conflicts('%llvm@:3.4', when='@3.6.0:', msg=compiler_warning)
+
+    depends_on('cmake', type='build')
+    depends_on('boost@1.66.0:')
+    depends_on('fftw-api@3')
+    depends_on('mpi')
+    depends_on('hdf5')
+
+    # RMG is a hybrid MPI/threads code and performance is
+    # highly dependent on the threading model of the blas
+    # libraries. Openblas-openmp is known to work well
+    # so if spack yields a non-performant build you can
+    # try to adjust your system config to use it.
+    depends_on('blas')
+    conflicts('^atlas',
+              msg='The atlas threading model is incompatible with RMG')
+
+    @property
+    def build_targets(self):
+        spec = self.spec
+        targets = ['rmg-cpu']
+        if '+local_orbitals' in spec:
+            targets.append('rmg-on-cpu')
+        return targets
+
+    def cmake_args(self):
+        spec = self.spec
+        args = []
+        if '+qmcpack' in spec:
+            args.append('-DQMCPACK=1')
+        else:
+            args.append('-DQMCPACK=0')
+        if '+internal_pp' in spec:
+            args.append('-DUSE_INTERNAL_PSEUDOPOTENTIALS=1')
+        else:
+            args.append('-DUSE_INTERNAL_PSEUDOPOTENTIALS=0')
+        return args
+
+    def install(self, spec, prefix):
+
+        # create top-level directories
+        mkdirp(prefix.bin)
+        mkdirp(prefix.share.tests.RMG)
+
+        with working_dir(self.build_directory):
+            install('rmg-cpu', prefix.bin)
+            if '+local_orbitals' in spec:
+                install('rmg-on-cpu', prefix.bin)
+
+        # install tests
+        with working_dir(self.build_directory):
+            install_tree('tests/RMG', prefix.share.tests.RMG)