SIRIUS package: add v6.3.2 + Python/MKL support (#12472)

* Add version 6.3.2 (which does not require patches like 6.1.5)
* Add +python variant to build Python bindings
* Option to build shared libraries does not exist for newer
  versions including 6.3.2
* Update 'libs' property (library names are different for newer
  versions)
* Add support to detect and build with MKL as blas provider

1 files changed, 38 insertions, 19 deletions

diff --git a/var/spack/repos/builtin/packages/sirius/package.py b/var/spack/repos/builtin/packages/sirius/package.py
index b8c8a4ae97..900077c9ac 100644
--- a/var/spack/repos/builtin/packages/sirius/package.py
+++ b/var/spack/repos/builtin/packages/sirius/package.py
@@ -16,10 +16,12 @@ class Sirius(CMakePackage, CudaPackage):
     list_url = "https://github.com/electronic-structure/SIRIUS/releases"
 
     version('6.1.5', sha256='379f0a2e5208fd6d91c2bd4939c3a5c40002975fb97652946fa1bfe4a3ef97cb')
+    version('6.3.2', sha256='1723e5ad338dad9a816369a6957101b2cae7214425406b12e8712c82447a7ee5')
 
     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('python', default=False, description="Build Python bindings")
     variant('elpa', default=False, description="Use ELPA")
     variant('vdwxc', default=False, description="Enable libvdwxc support")
     variant('scalapack', default=False, description="Enable scalapack support")
@@ -33,34 +35,47 @@ class Sirius(CMakePackage, CudaPackage):
     depends_on('spglib')
     depends_on('hdf5+hl')
     depends_on('pkgconfig', type='build')
+    depends_on('py-mpi4py', when='+python')
+    depends_on('py-pybind11', when='+python')
 
     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')
-    depends_on("cuda", when="+cuda")
+    depends_on('cuda', when='+cuda')
+
+    conflicts('+shared', when='@6.3.0:')  # option to build shared libraries has been removed
 
     # TODO:
-    # add support for MKL, MAGMA, CRAY_LIBSCI, Python bindings, testing
+    # add support for MAGMA, CRAY_LIBSCI, ROCm, testing
 
-    patch("strip-spglib-include-subfolder.patch")
-    patch("link-libraries-fortran.patch")
-    patch("cmake-fix-shared-library-installation.patch")
+    patch("strip-spglib-include-subfolder.patch", when='@6.1.5')
+    patch("link-libraries-fortran.patch", when='@6.1.5')
+    patch("cmake-fix-shared-library-installation.patch", when='@6.1.5')
 
     @property
     def libs(self):
         libraries = []
 
-        if self.spec.satisfies('+fortran'):
-            libraries += ['libsirius_f']
+        if '@6.3.0:' in self.spec:
+            libraries += ['libsirius']
+
+            return find_libraries(
+                libraries, root=self.prefix,
+                shared=False, recursive=True
+            )
 
-        if self.spec.satisfies('+cuda'):
-            libraries += ['libsirius_cu']
+        else:
+            if '+fortran' in self.spec:
+                libraries += ['libsirius_f']
 
-        return find_libraries(
-            libraries, root=self.prefix,
-            shared=self.spec.satisfies('+shared'), recursive=True
-        )
+            if '+cuda' in self.spec:
+                libraries += ['libsirius_cu']
+
+            return find_libraries(
+                libraries, root=self.prefix,
+                shared='+shared' in self.spec, recursive=True
+            )
 
     def cmake_args(self):
         spec = self.spec
@@ -75,28 +90,29 @@ class Sirius(CMakePackage, CudaPackage):
                 flag if flag else "USE_{0}".format(
                     variant.strip('+~').upper()
                 ),
-                "ON" if spec.satisfies(variant) else "OFF"
+                "ON" if variant in spec else "OFF"
             )
 
         args = [
-            '-DBUILD_SHARED_LIBS=ON',
             _def('+openmp'),
             _def('+elpa'),
             _def('+vdwxc'),
             _def('+scalapack'),
             _def('+fortran', 'CREATE_FORTRAN_BINDINGS'),
+            _def('+python', 'CREATE_PYTHON_MODULE'),
             _def('+cuda')
         ]
 
+        if '@:6.2.999' in self.spec:
+            args += [_def('+shared', 'BUILD_SHARED_LIBS')]
+
         lapack = spec['lapack']
         blas = spec['blas']
 
         args += [
             '-DLAPACK_FOUND=true',
-            '-DLAPACK_INCLUDE_DIRS={0}'.format(lapack.prefix.include),
             '-DLAPACK_LIBRARIES={0}'.format(lapack.libs.joined(';')),
             '-DBLAS_FOUND=true',
-            '-DBLAS_INCLUDE_DIRS={0}'.format(blas.prefix.include),
             '-DBLAS_LIBRARIES={0}'.format(blas.libs.joined(';')),
         ]
 
@@ -109,14 +125,17 @@ class Sirius(CMakePackage, CudaPackage):
                     spec['scalapack'].libs.joined(';')),
             ]
 
-        if spec.satisfies('+elpa'):
+        if spec['blas'].name in ['intel-mkl', 'intel-parallel-studio']:
+            args += ['-DUSE_MKL=ON']
+
+        if '+elpa' in spec:
             elpa_incdir = os.path.join(
                 spec['elpa'].headers.directories[0],
                 'elpa'
             )
             args += ["-DELPA_INCLUDE_DIR={0}".format(elpa_incdir)]
 
-        if spec.satisfies('+cuda'):
+        if '+cuda' in spec:
             cuda_arch = spec.variants['cuda_arch'].value
             if cuda_arch:
                 args += [