sparrow: add new package (#29291)

1 files changed, 85 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/sparrow/package.py b/var/spack/repos/builtin/packages/sparrow/package.py
new file mode 100644
index 0000000000..4171f5ee27
--- /dev/null
+++ b/var/spack/repos/builtin/packages/sparrow/package.py
@@ -0,0 +1,85 @@
+# Copyright 2013-2022 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)
+
+import os
+
+from spack import *
+
+
+class Sparrow(CMakePackage):
+    """Sparrow: fast semiempirical quantum chemical calculations.
+
+    When publishing results obtained with Sparrow, please cite
+    the corresponding release as archived on Zenodo
+    (DOI 10.5281/zenodo.3244105; please use the DOI of the respective
+    release).
+
+    In addition, we kindly request you to cite the following article
+    when using Sparrow:
+
+    T. Husch, A. C. Vaucher, M. Reiher, "Semiempirical molecular orbital
+    models based on the neglect of diatomic differential overlap
+    approximation", Int. J. Quantum Chem., 2018, 118, e25799.
+    """
+
+    homepage = "https://scine.ethz.ch/"
+    url = "https://github.com/qcscine/sparrow/archive/refs/tags/3.0.0.tar.gz"
+
+    maintainers = ["frobnitzem"]
+
+    version(
+        "3.0.0",
+        sha256="70636871694c9363ae3fb2df5050bddb22667b71d875d5a7e9afd872f6a2b65d",
+    )
+
+    resource(
+        name="dev",
+        url="https://github.com/qcscine/development-utils/archive/refs/tags/4.0.0.tar.gz",
+        sha256="54002c2082b6bb75672ec66bf9cf3935bbdf6b085ed9b4d7174cbdedb7c2275d",
+        destination="deps",
+        placement="dev",
+    )
+
+    depends_on("eigen@3.3.2:")
+    depends_on("boost+filesystem+program_options cxxstd=17 @1.65.0:")
+    depends_on("py-pybind11@2.6.2")
+    depends_on("py-pip", type="build")
+    depends_on("yaml-cpp")
+    depends_on("cereal")
+    depends_on("googletest")
+
+    def patch(self):
+        os.rmdir("dev")
+        os.rename("deps/dev", "dev")
+        if self.spec.satisfies("platform=darwin"):
+            filter_file(
+                r"SparrowApp PROPERTIES OUTPUT_NAME sparrow",
+                'SparrowApp PROPERTIES OUTPUT_NAME sparrow SUFFIX ".exe"',
+                "src/Sparrow/CMakeLists.txt",
+            )
+        filter_file(
+            r"MAKE_CXX_STANDARD 14 PARENT_SCOPE",
+            "MAKE_CXX_STANDARD 17 PARENT_SCOPE",
+            "dev/cmake/ComponentSetup.cmake",
+        )
+
+    def cmake_args(self):
+        args = [
+            self.define("SCINE_BUILD_PYTHON_BINDINGS", True),
+            self.define("SCINE_BUILD_TESTS", self.run_tests),
+        ]
+
+        return args
+
+    # Adapted from ddd in MacPorts: cmake will build the executable
+    # "sparrow" right next to the copy of the source directory "Sparrow".
+    # As HFS+ is case-insensitive by default this will loosely FAIL.
+    # Mitigate this by building/installing 'sparrowexe'
+    # on Darwin and fixing up post install.
+    @run_after("install")
+    def _rename_exe_on_darwin(self):
+        if self.spec.satisfies("platform=darwin"):
+            with working_dir(self.prefix.bin):
+                os.rename("sparrow.exe", "sparrow")