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# 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 QmdProgress(CMakePackage):
"""PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic
Structure Solver.
This library is focused on the development of general solvers that are
commonly used in quantum chemistry packages."""
homepage = "https://qmd-progress.readthedocs.io/"
url = "https://github.com/lanl/qmd-progress/archive/refs/tags/v1.2.0.tar.gz"
git = "https://github.com/lanl/qmd-progress.git"
maintainers("jeanlucf22")
version("master", branch="master")
version("1.2.0", sha256="d41708f0e9c12d0e421a9fa883f8b12478cf4faa7453703143f32c093626638e")
version("1.1.0", sha256="757d2606d7b7f38e7f8f491bf7369b88de55062bae0b12a9928f0a5acae993bd")
version("1.0.0", sha256="eed87e68b4a1533a3ed70c1662feca4ac890b985f3326fc94522c2f71f198fdc")
variant("graphlib", default=False, description="Build with Metis Suppport")
variant("mpi", default=True, description="Build with MPI Support")
variant("shared", default=True, description="Build shared libs")
variant("benchmarks", default=True, description="Build with benchmark drivers")
depends_on("bml")
depends_on("mpi", when="+mpi")
depends_on("metis", when="+graphlib")
def cmake_args(self):
spec = self.spec
args = ["-DCMAKE_Fortran_FLAGS=-ffree-line-length-none"]
if "+shared" in spec:
args.append("-DBUILD_SHARED_LIBS=ON")
else:
args.append("-DBUILD_SHARED_LIBS=OFF")
if "+mpi" in spec:
args.append("-DPROGRESS_MPI=yes")
args.append("-DCMAKE_C_COMPILER=%s" % spec["mpi"].mpicc)
args.append("-DCMAKE_CXX_COMPILER=%s" % spec["mpi"].mpicxx)
args.append("-DCMAKE_Fortran_COMPILER=%s" % spec["mpi"].mpifc)
else:
args.append("-DPROGRESS_MPI=no")
if "+graphlib" in spec:
args.append("-DPROGRESS_GRAPHLIB=yes")
else:
args.append("-DPROGRESS_GRAPHLIB=no")
if "+benchmarks" in spec:
args.append("-DPROGRESS_BENCHMARKS=yes")
return args
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