MOLGW: add new package (#37878)

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

@@ -0,0 +1,112 @@
+# 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 os import getenv
+from subprocess import PIPE, run
+
+from spack.package import *
+
+
+class Molgw(MakefilePackage):
+    """MOLGW is a quantum chemistry code that implements the many-body perturbation theory (MBPT)
+    to describe the excited electronic states in finite systems (atoms, molecules, clusters).
+    MOLGW implements the GW approximation for the self-energy (ionization and affinity)
+    and the Bethe-Salpeter equation for the optical excitations.
+    MOLGW also applies the real-time time-dependent density-functional theory (RT-TDDFT).
+    MOLGW employs standard Gaussian basis set.
+    """
+
+    homepage = "https://github.com/bruneval/molgw"
+    url = "https://github.com/bruneval/molgw/archive/v3.2.tar.gz"
+    git = "https://github.com/bruneval/molgw.git"
+
+    maintainers("bruneval")
+
+    version("3.2", sha256="a3f9a99db52d95ce03bc3636b5999e6d92b503ec2f4afca33d030480c3e10242")
+
+    variant("openmp", default=False, description="Build with OpenMP support")
+    variant("scalapack", default=False, description="Build with ScaLAPACK support")
+
+    depends_on("blas")
+    depends_on("lapack")
+    depends_on("libxc@5:")
+    depends_on("libcint+pypzpx+coulomb_erf")
+
+    depends_on("scalapack", when="+scalapack")
+    depends_on("mpi", when="+scalapack")
+
+    # enforce scalapack-capable mkl when asking +scalapack (and using intel-oneapi-mkl)
+    depends_on("intel-oneapi-mkl+cluster", when="+scalapack ^intel-oneapi-mkl")
+    # enforce threaded openblas when asking +openmp (and using openblas)
+    depends_on("openblas threads=openmp", when="+openmp ^openblas")
+
+    def _get_mkl_ld_flags(self, spec):
+        mklroot = str(getenv("MKLROOT"))
+        command = [mklroot + "/bin/intel64/mkl_link_tool", "-libs", "--quiet"]
+
+        if "+openmp" not in spec:
+            command.extend(["--parallel=no"])
+        else:
+            command.extend(["--parallel=yes"])
+
+            if "%intel" in spec or "%oneapi" in spec:
+                command.extend(["-c", "intel_f"])
+                if "+openmp" in spec:
+                    command.extend(["-o", "iomp5"])
+            elif "%gcc" in spec:
+                command.extend(["-c", "gnu_f"])
+                if "+openmp" in spec:
+                    command.extend(["-o", "gomp"])
+
+        if "+scalapack" in spec:
+            command.extend(["--cluster_library=scalapack"])
+            if "openmpi" in spec:
+                command.extend(["-m", "openmpi"])
+            elif "mpich" in spec:
+                command.extend(["-m", "mpich2"])
+            elif "intelmpi" in spec:
+                command.extend(["-m", "intelmpi"])
+        result = run(command, stdout=PIPE)
+        return result.stdout.decode(encoding="utf-8").strip()
+
+    def edit(self, spec, prefix):
+        flags = {}
+        flags["PREFIX"] = prefix
+
+        # Set LAPACK and SCALAPACK
+        if "^mkl" in spec:
+            flags["LAPACK"] = self._get_mkl_ld_flags(spec)
+        else:
+            flags["LAPACK"] = spec["lapack"].libs.ld_flags + " " + spec["blas"].libs.ld_flags
+            if "+scalapack" in spec:
+                flags["SCALAPACK"] = spec["scalapack"].libs.ld_flags
+
+        # Set FC
+        if "+scalapack" in spec:
+            flags["FC"] = "{0}".format(spec["mpi"].mpifc)
+        else:
+            flags["FC"] = self.compiler.fc_names[0]
+
+        # Set FCFLAGS
+        if self.compiler.flags.get("fflags") is not None:
+            flags["FCFLAGS"] = " ".join(self.compiler.flags.get("fflags")) + " "
+        if "+openmp" in spec:
+            flags["FCFLAGS"] = flags.get("FCFLAGS", "") + " {0} ".format(self.compiler.openmp_flag)
+        if "%intel" in spec or "%oneapi" in spec:
+            flags["FCFLAGS"] = flags.get("FCFLAGS", "") + " -fpp "
+        else:
+            flags["FCFLAGS"] = flags.get("FCFLAGS", "") + " -cpp "
+
+        # Set CPPFLAGS
+        if "+scalapack" in spec:
+            flags["CPPFLAGS"] = flags.get("CPPFLAGS", "") + " -DHAVE_SCALAPACK -DHAVE_MPI "
+
+        if "^mkl" in spec:
+            flags["CPPFLAGS"] = flags.get("CPPFLAGS", "") + " -DHAVE_MKL "
+
+        # Write configuration file
+        with open("my_machine.arch", "w") as f:
+            for k, v in flags.items():
+                f.write(k + "=" + v + "\n")