# 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