packages/sirius: initial commit

var/spack/repos/builtin/packages/sirius/link-libraries-fortran.patch

@@ -0,0 +1,25 @@
+From 76f238d0ebcfc186f5210b0807b6a83a5c17bd43 Mon Sep 17 00:00:00 2001
+From: =?UTF-8?q?Tiziano=20M=C3=BCller?= <tiziano.mueller@chem.uzh.ch>
+Date: Wed, 24 Apr 2019 15:30:50 +0200
+Subject: [PATCH 2/2] cmake: properly link Fortran lib against used libraries
+
+---
+ src/CMakeLists.txt | 2 +-
+ 1 file changed, 1 insertion(+), 1 deletion(-)
+
+diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
+index b927adef..a0d4aeb3 100644
+--- a/src/CMakeLists.txt
++++ b/src/CMakeLists.txt
+@@ -13,7 +13,7 @@ if(USE_CUDA)
+ endif()
+ if(CREATE_FORTRAN_BINDINGS)
+   add_library(sirius_f "sirius_api.cpp;sirius.f90")
+-  add_dependencies(sirius_f generate_version_hpp runtime_options_json_hpp)
++  SIRIUS_SETUP_TARGET(sirius_f)
+   INSTALL (TARGETS sirius_f ARCHIVE DESTINATION
+     ${CMAKE_INSTALL_PREFIX}/lib/)
+   set_target_properties(sirius_f PROPERTIES POSITION_INDEPENDENT_CODE ON)
+-- 
+2.16.4
+

var/spack/repos/builtin/packages/sirius/package.py

@@ -0,0 +1,95 @@
+# 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)
+
+import os
+
+from spack import *
+
+
+class Sirius(CMakePackage):
+    """Domain specific library for electronic structure calculations"""
+
+    homepage = "https://github.com/electronic-structure/SIRIUS"
+    url      = "https://github.com/electronic-structure/SIRIUS/archive/v6.1.5.tar.gz"
+    list_url = "https://github.com/electronic-structure/SIRIUS/releases"
+
+    version('6.1.5', sha256='379f0a2e5208fd6d91c2bd4939c3a5c40002975fb97652946fa1bfe4a3ef97cb')
+
+    variant('shared', default=False, description="Build shared libraries")
+    variant('openmp', default=True, description="Build with OpenMP support")
+    variant('fortran', default=False, description="Build Fortran bindings")
+    variant('elpa', default=False, description="Use ELPA")
+    variant('vdwxc', default=False, description="Enable libvdwxc support")
+    variant('scalapack', default=False, description="Enable scalapack support")
+
+    depends_on('python')
+    depends_on('mpi')
+    depends_on('gsl')
+    depends_on('lapack')
+    depends_on('fftw')  # SIRIUS does not care about MPI-support in FFTW
+    depends_on('libxc')
+    depends_on('spglib')
+    depends_on('hdf5+hl')
+    depends_on('pkgconfig', type='build')
+
+    depends_on('elpa+openmp', when='+elpa+openmp')
+    depends_on('elpa~openmp', when='+elpa~openmp')
+    depends_on('libvdwxc+mpi', when='+vdwxc')
+    depends_on('scalapack', when='+scalapack')
+
+    # TODO:
+    # add support for MKL, CUDA, MAGMA, CRAY_LIBSCI, Python bindings, testing
+
+    patch("strip-spglib-include-subfolder.patch")
+    patch("link-libraries-fortran.patch")
+
+    @property
+    def libs(self):
+        libraries = []
+
+        if self.spec.satisfies('+fortran'):
+            libraries += ['libsirius_f']
+
+        return find_libraries(
+            libraries, root=self.prefix,
+            shared=self.spec.satisfies('+shared'), recursive=True
+        )
+
+    def cmake_args(self):
+        def _def(variant, flag=None):
+            """Returns "-DUSE_VARIANT:BOOL={ON,OFF}" depending on whether
+               +variant is set. If the CMake flag differs from the variant
+               name, pass the flag name explicitly.
+            """
+
+            return "-D{0}:BOOL={1}".format(
+                flag if flag else "USE_{0}".format(
+                    variant.strip('+~').upper()
+                ),
+                "ON" if self.spec.satisfies(variant) else "OFF"
+            )
+
+        args = [
+            '-DBUILD_SHARED_LIBS=ON',
+            _def('+openmp'),
+            _def('+elpa'),
+            _def('+vdwxc'),
+            _def('+scalapack'),
+            _def('+fortran', 'CREATE_FORTRAN_BINDINGS'),
+        ]
+
+        if self.spec.satisfies('+elpa'):
+            elpa = self.spec['elpa']
+            elpa_suffix = '_openmp' if elpa.satisfies('+openmp') else ''
+            elpa_incdir = os.path.join(
+                elpa.prefix,
+                'include',
+                'elpa{suffix}-{version!s}'.format(
+                    suffix=elpa_suffix, version=elpa.version),
+                'elpa')
+
+            args += ["-DELPA_INCLUDE_DIR={0}".format(elpa_incdir)]
+
+        return args

var/spack/repos/builtin/packages/sirius/strip-spglib-include-subfolder.patch

@@ -0,0 +1,25 @@
+From 1a4ae29387790183b3de38acf8d38623429f3f62 Mon Sep 17 00:00:00 2001
+From: =?UTF-8?q?Tiziano=20M=C3=BCller?= <tiziano.mueller@chem.uzh.ch>
+Date: Wed, 24 Apr 2019 11:29:05 +0200
+Subject: [PATCH] spglib does not install to a subfolder by default
+
+---
+ src/Unit_cell/unit_cell_symmetry.hpp | 2 +-
+ 1 file changed, 1 insertion(+), 1 deletion(-)
+
+diff --git a/src/Unit_cell/unit_cell_symmetry.hpp b/src/Unit_cell/unit_cell_symmetry.hpp
+index 9852bd4a..2c5a1e04 100644
+--- a/src/Unit_cell/unit_cell_symmetry.hpp
++++ b/src/Unit_cell/unit_cell_symmetry.hpp
+@@ -26,7 +26,7 @@
+ #define __UNIT_CELL_SYMMETRY_HPP__
+ 
+ extern "C" {
+-#include <spglib/spglib.h>
++#include <spglib.h>
+ }
+ 
+ #include "geometry3d.hpp"
+-- 
+2.16.4
+