From 94c2043b283b069d11523d099ffce75842e27dbf Mon Sep 17 00:00:00 2001
From: Adam Grofe <agrofe1417@gmail.com>
Date: Thu, 14 Sep 2023 14:57:42 -0700
Subject: Add Scine QCMaquis recipe to builtin packages (#39709)

* Add Scine QCMaquis recipe to builtin packages
* Format scine-qcmaquis recipe using black
* Remove import os from scine-qcmaquis recipe
* Reduce length of symmetries line in scine-qcmaquis
* Add myself as a maintainer of the scine-qcmaquis recipe
* Update Scine-QCMaquis recipe following the review
  PR URL: https://github.com/spack/spack/pull/39709
  Changes:
  - Updated Symmetries variant to us multi feature
  - Added dependency to boost+chrono since it was undocumented
  - Use define_from_variant to setup CMake args
  - Make version 3.1.2 be preferred since 3.1.3 build is broken
* Change build_tests boolean condition

---------

Co-authored-by: Adam Grofe <adamgrofe@microsoft.com>
---
 .../builtin/packages/scine-qcmaquis/package.py     | 62 ++++++++++++++++++++++
 1 file changed, 62 insertions(+)
 create mode 100644 var/spack/repos/builtin/packages/scine-qcmaquis/package.py

(limited to 'var')

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",
+            )
-- 
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