openmx: new package (#12768)

* openmx: new package

* openmx: use copy method

1 files changed, 80 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/openmx/package.py b/var/spack/repos/builtin/packages/openmx/package.py
new file mode 100644
index 0000000000..53f470c804
--- /dev/null
+++ b/var/spack/repos/builtin/packages/openmx/package.py
@@ -0,0 +1,80 @@
+# Copyright 2013-2019 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 glob
+
+
+class Openmx(MakefilePackage):
+    """OpenMX (Open source package for Material eXplorer) is a software
+       package for nano-scale material simulations based on density functional
+       theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic
+       localized basis functions."""
+
+    homepage = "http://www.openmx-square.org/index.html"
+    url      = "http://t-ozaki.issp.u-tokyo.ac.jp/openmx3.8.tar.gz"
+
+    version('3.8', sha256='36ee10d8b1587b25a2ca1d57f110111be65c4fb4dc820e6d93e1ed2b562634a1')
+
+    resource(name='patch',
+             url='http://www.openmx-square.org/bugfixed/18June12/patch3.8.5.tar.gz',
+             sha256='d0fea2ce956d796a87a4bc9e9d580fb115ff2a22764650fffa78bb79a1b30468',
+             placement='patch',
+             when='@3.8')
+
+    depends_on('mpi')
+    depends_on('fftw')
+    depends_on('blas')
+    depends_on('lapack')
+
+    parallel = False
+
+    phases = ['edit', 'build']
+
+    def edit(self, spec, prefix):
+        # Move contents to source/
+        # http://www.openmx-square.org/bugfixed/18June12/README.txt
+        patch_files = []
+        patch_files = glob.glob('./patch/*')
+        for f in patch_files:
+            copy(f, './source')
+
+        makefile = FileFilter('./source/makefile')
+        makefile.filter('^DESTDIR.*$', 'DESTDIR = {0}/bin'.format(prefix))
+
+    def build(self, spec, prefix):
+        mkdirp(prefix.bin)
+        lapack_blas_libs = spec['lapack'].libs + spec['blas'].libs
+        lapack_blas_headers = spec['lapack'].headers + spec['blas'].headers
+
+        common_option = []
+        cc_option = [spec['mpi'].mpicc,
+                     self.compiler.openmp_flag,
+                     spec['fftw'].headers.include_flags,
+                     ]
+        fc_option = [spec['mpi'].mpifc]
+        lib_option = [spec['fftw'].libs.ld_flags,
+                      lapack_blas_libs.ld_flags,
+                      '-lmpi_mpifh',
+                      ]
+
+        if '%fj' in spec:
+            common_option.append('-Dkcomp  -Kfast')
+            cc_option.append('-Dnosse -Nclang')
+            fc_option.append(self.compiler.openmp_flag)
+        else:
+            common_option.append('-O3')
+            common_option.append(lapack_blas_headers.include_flags)
+            if '%gcc' in spec:
+                lib_option.append('-lgfortran')
+
+        with working_dir('source'):
+            make('all',
+                 'CC={0} {1} -I$(LIBERIDIR)'
+                 .format(' '.join(cc_option), ' '.join(common_option)),
+                 'FC={0} {1}'
+                 .format(' '.join(fc_option), ' '.join(common_option)),
+                 'LIB={0}'.format(' '.join(lib_option)),
+                 )