Wannier90 uenv and Spack package

repo/packages/wannier90/package.py

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+# Copyright Spack Project Developers. See COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack.package import *
+
+
+class Wannier90(MakefilePackage):
+    """Wannier90 calculates maximally-localised Wannier functions (MLWFs)"""
+
+    url = "https://github.com/wannier-developers/wannier90/archive/refs/heads/develop.tar.gz"
+
+    maintainers("AndresOrtegaGuerrero")
+
+    license("GPL-3.0-or-later", checked_by="AndresOrtegaGuerrero")
+
+    # Dependencies 
+
+    depends_on("fortran")
+    depends_on("mpi")
+    depends_on("openblas")
+
+    variant("mpi", default=True, description="Enable MPI support")
+
+
+    def setup_build_environment(self, env):
+
+        if "+mpi" in self.spec:
+            env.set("COMMS", "mpi")
+            env.set("MPIF90", self.spec.mpifc)
+
+        env.set("FC", self.spec["fortran"].command.path)
+        env.set("CC", self.spec.mpicc)
+        env.set("F90", self.spec.mpifc)
+
+        libs = self.spec["openblas"].libs
+        env.set("LIBS", libs.ld_flags)
+
+        env.append_flags("FFLAGS", "-O3 -fPIC -g -fallow-argument-mismatch")
+        env.append_flags("LDFLAGS", "-O3 -fPIC")
+
+    def install(self, spec, prefix):
+
+        if "+mpi" in spec:
+            make("lib", "COMMS=mpi")
+
+        # Only wannier90.x and postw90.x
+        make("default")
+
+
+

uenv/wannier90/develop/daint/compilers.yaml

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+bootstrap:
+  spec: [email protected]
+gcc:
+  specs:
+  - [email protected]

uenv/wannier90/develop/daint/config.yaml

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+name: wannier90
+spack:
+  commit: releases/v0.23
+  repo: https://github.com/spack/spack.git
+store: /user-environtment
+description: Wannier90 calculates maximally-localised Wannier functions (MLWFs).
+
+

uenv/wannier90/develop/daint/environtments.yaml

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+gcc-env:
+  compiler:
+      - toolchain: gcc
+        spec: gcc
+  mpi:
+      spec: [email protected]
+  unify: true
+  specs:
+  - cmake
+  - openblas threads=openmp
+  - wannier90+mpi 
+  variants:
+  - +mpi
+  views:
+    default:
+      link: roots