From 85e6334d6fee497064bacf62aed8a6b745ea2175 Mon Sep 17 00:00:00 2001
From: Roberto Di Remigio <robertodr@users.noreply.github.com>
Date: Wed, 28 Oct 2020 16:55:19 +0100
Subject: Add new package: mrchem (#19571)
---
var/spack/repos/builtin/packages/mrchem/package.py | 47 ++++++++++++++++++++++
1 file changed, 47 insertions(+)
create mode 100644 var/spack/repos/builtin/packages/mrchem/package.py
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
--
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