Add libvori and support for libvori (and spglib) in CP2K (#20508)

* packages: initial commit of libvori

* cp2k: add support for libvori

* cp2k: add support for spglib

2 files changed, 39 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py
index 1a74283b3c..6094a27225 100644
--- a/var/spack/repos/builtin/packages/cp2k/package.py
+++ b/var/spack/repos/builtin/packages/cp2k/package.py
@@ -47,6 +47,10 @@ class Cp2k(MakefilePackage, CudaPackage):
             description=('Enable planewave electronic structure'
                          ' calculations via SIRIUS'))
     variant('cosma', default=False, description='Use COSMA for p?gemm')
+    variant('libvori', default=False,
+            description=('Enable support for Voronoi integration'
+                         ' and BQB compression'))
+    variant('spglib', default=False, description='Enable support for spglib')
 
     # override cuda_arch from CudaPackage since we only support one arch
     # at a time and only specific ones for which we have parameter files
@@ -129,6 +133,9 @@ class Cp2k(MakefilePackage, CudaPackage):
     depends_on('py-numpy', when='@7:+cuda', type='build')
     depends_on('python@3.6:', when='@7:+cuda', type='build')
 
+    depends_on('libvori@201217:', when='@8:+libvori', type='build')
+    depends_on('spglib', when='+spglib')
+
     # PEXSI, ELPA, COSMA and SIRIUS depend on MPI
     conflicts('~mpi', '+pexsi')
     conflicts('~mpi', '+elpa')
@@ -137,6 +144,8 @@ class Cp2k(MakefilePackage, CudaPackage):
     conflicts('+sirius', '@:6.999')  # sirius support was introduced in 7+
     conflicts('+cosma', '@:7.999')  # COSMA support was introduced in 8+
 
+    conflicts('+libvori', '@:7.999')  # libvori support was introduced in 8+
+
     conflicts('~cuda', '+cuda_fft')
     conflicts('~cuda', '+cuda_blas')
 
@@ -479,6 +488,19 @@ class Cp2k(MakefilePackage, CudaPackage):
                                output=str).split()
             libs += pkgconf('--libs', 'libxsmmf', output=str).split()
 
+        if '+libvori' in spec:
+            cppflags += ['-D__LIBVORI']
+            libvori = spec['libvori'].libs
+            ldflags += [libvori.search_flags]
+            libs += libvori
+            libs += ['-lstdc++']
+
+        if '+spglib' in spec:
+            cppflags += ['-D__SPGLIB']
+            spglib = spec['spglib'].libs
+            ldflags += [spglib.search_flags]
+            libs += spglib
+
         dflags.extend(cppflags)
         cflags.extend(cppflags)
         cxxflags.extend(cppflags)
diff --git a/var/spack/repos/builtin/packages/libvori/package.py b/var/spack/repos/builtin/packages/libvori/package.py
new file mode 100644
index 0000000000..d8e484b85c
--- /dev/null
+++ b/var/spack/repos/builtin/packages/libvori/package.py
@@ -0,0 +1,17 @@
+# Copyright 2013-2020 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 Libvori(CMakePackage):
+    """Support for Voronoi Integration and lossless BQB compression"""
+
+    homepage = "https://brehm-research.de/voronoi.php"
+    url      = "https://www.cp2k.org/static/downloads/libvori-201217.tar.gz"
+
+    maintainers = ['dev-zero']
+
+    version('201217', sha256='6ad456ed6ca5d28cadcc0d90eabe8fff5caa77b99f12764323de5e3ae21cddf5')