1 files changed, 62 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/scine-qcmaquis/package.py b/var/spack/repos/builtin/packages/scine-qcmaquis/package.py
new file mode 100644
index 0000000000..0f076227ab
--- /dev/null
+++ b/var/spack/repos/builtin/packages/scine-qcmaquis/package.py
@@ -0,0 +1,62 @@
+# Copyright 2013-2023 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.package import *
+
+
+class ScineQcmaquis(CMakePackage):
+    """Scine QCMaquis DMRG Solver"""
+
+    homepage = "https://scine.ethz.ch/download/qcmaquis"
+    git = "https://github.com/qcscine/qcmaquis.git"
+
+    maintainers("adam-grofe")
+
+    version("master", branch="master")
+    version("3.1.3", branch="release-3.1.3")
+    version("3.1.2", branch="release-3.1.2", preferred=True)
+    variant(
+        "blas",
+        values=("openblas", "mkl"),
+        default="openblas",
+        description="Which blas library to use.",
+    )
+    variant(
+        "symmetries",
+        default="SU2U1PG,TwoU1PG",
+        description='Wave functions symmetries to compile (e.g. "SU2U1PG,TwoU1PG")',
+        values=("U1", "TwoU1", "TwoU1PG", "NU1", "Z2", "SU2U1", "SU2U1PG", "U1DG", "NONE"),
+        multi=True,
+    )
+    variant(
+        "build_tests",
+        default=True,
+        description="Whether to build unit tests using gtest and gmock",
+    )
+
+    root_cmakelists_dir = "dmrg"
+
+    depends_on("hdf5~mpi")
+    depends_on("lapack")
+    depends_on("openblas+ilp64 threads=openmp", when="blas=openblas")
+    depends_on("intel-oneapi-mkl", when="blas=mkl")
+    depends_on("gsl")
+    depends_on("boost+program_options+filesystem+system+thread+serialization+chrono")
+    depends_on("googletest+gmock", when="+build_tests")
+
+    def cmake_args(self):
+        args = [
+            self.define_from_variant("BUILD_SYMMETRIES", "symmetries"),
+            self.define_from_variant("QCMAQUIS_TESTS", "build_tests"),
+        ]
+        return args
+
+    def patch(self):
+        if self.version <= Version("3.1.3"):
+            filter_file(
+                "#include <vector>",
+                "#include <vector>\n#include <map>",
+                "dmrg/framework/dmrg/utils/results_collector.h",
+            )