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# Copyright 2013-2024 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 EtsfIo(Package):
"""ETSF_IO is a library implementing the Nanoquanta/ETSF file
format specifications.
ETSF_IO enables an architecture-independent exchange of crystallographic
data, electronic wavefunctions, densities and potentials, as well as
spectroscopic data. It is meant to be used by quantum-physical and
quantum-chemical applications relying upon Density Functional Theory (DFT).
"""
homepage = "https://github.com/ElectronicStructureLibrary/libetsf_io"
url = "https://launchpad.net/etsf-io/1.0/1.0.4/+download/etsf_io-1.0.4.tar.gz"
license("LGPL-2.1-or-later")
version("1.0.4", sha256="3140c2cde17f578a0e6b63acb27a5f6e9352257a1371a17b9c15c3d0ef078fa4")
variant("mpi", default=True, description="Add MPI support")
depends_on("netcdf-fortran")
depends_on("hdf5+mpi~cxx", when="+mpi") # required for NetCDF-4 support
patch("tests_module.patch")
patch("tests_init.patch")
def install(self, spec, prefix):
options = ["--prefix=%s" % prefix]
oapp = options.append
# Specify installation directory for Fortran module files
# Default is [INCLUDEDIR/FC_TYPE]
oapp("--with-moduledir=%s" % prefix.include)
# Netcdf4/HDF
hdf_libs = "-L%s -lhdf5_hl -lhdf5" % spec["hdf5"].prefix.lib
options.extend(
[
"--with-netcdf-incs=-I%s" % spec["netcdf-fortran"].prefix.include,
"--with-netcdf-libs=-L%s -lnetcdff -lnetcdf %s"
% (spec["netcdf-fortran"].prefix.lib, hdf_libs),
]
)
configure(*options)
make()
make("check")
make("install")
def test_etsf_io_help(self):
"""check etsf_io can execute (--help)"""
path = self.spec["etsf-io"].prefix.bin.etsf_io
etsfio = which(path)
out = etsfio("--help", output=str.split, error=str.split)
assert "Usage: etsf_io" in out
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