conquest: add new package (#40053)

var/spack/repos/builtin/packages/conquest/package.py

@@ -0,0 +1,83 @@
+# 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 Conquest(MakefilePackage):
+    """CONQUEST is a DFT code designed for large-scale calculations,
+    with excellent parallelisation."""
+
+    homepage = "http://www.order-n.org/"
+    url = "https://github.com/OrderN/CONQUEST-release/releases/download/v1.2/CONQUEST-release-1.2.tar.gz"
+    git = "https://github.com/OrderN/CONQUEST-release/"
+
+    # notify when the package is updated.
+    maintainers("davidbowler", "tkoskela", "ilectra")
+
+    version("1.2", sha256="74d974f20ec15ff31d97cd42aae6dbe95288eedfa785896d5872b9ff44ee7ae2")
+    version("1.1", sha256="772e058f073cccfee45521aa62bb13192ab07cb2979b6076ddbf21ba22f9ba5d")
+    version("master", branch="master")
+    version("develop", branch="develop")
+
+    depends_on("blas")
+    depends_on("lapack")
+    depends_on("scalapack")
+    depends_on("fftw-api")
+    depends_on("libxc@:5")
+    depends_on("mpi")
+
+    variant("openmp", default=False, description="Build with OpenMP support")
+    variant(
+        "mult_kern",
+        default="default",
+        values=[
+            "default",
+            "gemm",
+            "ompDoii",
+            "ompDoik",
+            "ompDoji",
+            "ompDojk",
+            "ompGemm",
+            "ompGemm_m",
+            "ompTsk",
+        ],
+        description="Matrix multiplication kernel type",
+    )
+
+    build_directory = "src"
+
+    def edit(self, spec, prefix):
+        fflags = "-O3 -fallow-argument-mismatch"
+        ldflags = ""
+
+        if "+openmp" in self.spec:
+            fflags += " " + self.compiler.openmp_flag
+            ldflags += " " + self.compiler.openmp_flag
+
+        libxc = self.spec["libxc:fortran"]
+        fflags += " " + libxc.headers.include_flags
+        ldflags += " " + self.spec["scalapack"].libs.ld_flags
+
+        lapack_ld = self.spec["lapack"].libs.ld_flags
+        blas_ld = self.spec["blas"].libs.ld_flags
+
+        defs_file = FileFilter("./src/system.make")
+
+        defs_file.filter("COMPFLAGS=.*", f"COMPFLAGS= {fflags}")
+        defs_file.filter("LINKFLAGS=.*", f"LINKFLAGS= {ldflags}")
+        defs_file.filter("# BLAS=.*", f"BLAS= {lapack_ld} -llapack {blas_ld} -lblas")
+
+        if "+openmp" in self.spec:
+            defs_file.filter("OMP_DUMMY = DUMMY", "OMP_DUMMY = ")
+
+        if self.spec.variants["mult_kern"].value != "default":
+            defs_file.filter(
+                "MULT_KERN =.*", f"MULT_KERN = {self.spec.variants['mult_kern'].value}"
+            )
+
+    def install(self, spec, prefix):
+        mkdirp(prefix.bin)
+        install("./bin/Conquest", prefix.bin)