Add new package: mrchem (#19571)

1 files changed, 47 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/mrchem/package.py b/var/spack/repos/builtin/packages/mrchem/package.py
new file mode 100644
index 0000000000..e6281df881
--- /dev/null
+++ b/var/spack/repos/builtin/packages/mrchem/package.py
@@ -0,0 +1,47 @@
+# 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 Mrchem(CMakePackage):
+    """MRChem is a numerical real-space code for molecular electronic structure
+    calculations within the self-consistent field (SCF) approximations of
+    quantum chemistry: Hartree-Fock and Density Functional Theory."""
+
+    homepage = "https://mrchem.readthedocs.io/en/latest/"
+    url      = "https://github.com/MRChemSoft/mrchem/archive/v1.0.0.tar.gz"
+
+    maintainers = ["robertodr", "stigrj", "ilfreddy"]
+
+    version('1.0.0',
+            sha256='9cdda4d30b2baabb26400742f78ef8f3fc50a54f5218c8b6071b0cbfbed746c3')
+    version('0.2.2',
+            sha256='7519cc104c7df51eea8902c225aac6ecce2ac4ff30765145e502342d5bf3d96b')
+    version('0.2.1',
+            sha256='c1d0da5fefae356d9746f8ee761a94f6f6cd8b735a8309a4048ad6b8943ad242')
+    version('0.2.0',
+            sha256='eea223db8275f9f2ce09601088264ec952ce2557a7050466301f53070ab03b82')
+    version('0.1.0',
+            sha256='325fa45fe1918b4d394060f36d23432ab8139596ebc22b65b1284c1f673e8164')
+
+    variant("openmp", default=True, description="Enable OpenMP support.")
+
+    variant("mpi", default=True, description="Enable MPI support")
+    depends_on("mpi", when="+mpi")
+
+    depends_on("cmake@3.12:", type="build")
+    depends_on("eigen")
+    depends_on("nlohmann-json")
+    depends_on("xcfun")
+    depends_on("mrcpp")
+
+    def cmake_args(self):
+        args = [
+            "-DENABLE_OPENMP={0}".format("ON" if "+openmp" in
+                                         self.spec else "OFF"),
+            "-DENABLE_MPI={0}".format("ON" if "+mpi" in self.spec else "OFF"),
+        ]
+        return args