dftd4: add new package at v3.1.0 (#22007)

1 files changed, 43 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/dftd4/package.py b/var/spack/repos/builtin/packages/dftd4/package.py
new file mode 100644
index 0000000000..cfe4e53728
--- /dev/null
+++ b/var/spack/repos/builtin/packages/dftd4/package.py
@@ -0,0 +1,43 @@
+# Copyright 2013-2021 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 Dftd4(MesonPackage):
+    """Generally Applicable Atomic-Charge Dependent London Dispersion Correction"""
+
+    homepage = "https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4"
+    git = "https://github.com/dftd4/dftd4.git"
+
+    version("main", branch="main")
+    version("3.1.0", tag="v3.1.0")
+    version("3.0.0", tag="v3.0.0")
+
+    variant("openmp", default=True, description="Use OpenMP parallelisation")
+    variant("python", default=False, description="Build Python extension module")
+
+    depends_on("blas")
+    depends_on("cmake", type="build")
+    depends_on("lapack")
+    depends_on("meson@0.57.1:", type="build")  # mesonbuild/meson#8377
+    depends_on("pkg-config", type="build")
+    depends_on("py-cffi", when="+python")
+    depends_on("python@3.6:", when="+python")
+
+    def meson_args(self):
+        lapack = self.spec["lapack"].libs.names[0]
+        if lapack == "lapack":
+            lapack = "netlib"
+        elif lapack.startswith("mkl"):
+            lapack = "mkl"
+        elif lapack != "openblas":
+            lapack = "auto"
+
+        return [
+            "-Dlapack={0}".format(lapack),
+            "-Dopenmp={0}".format(str("+openmp" in self.spec).lower()),
+            "-Dpython={0}".format(str("+python" in self.spec).lower()),
+        ]