c797a0611c
* dtfbplus: New package. * dftbplus: Addresses @adamjstewart's comments on PR #15191 * dftbplus: Fixes format() calls that slipped in previous commit. * dftbplus: Appease flake8. * dftbplus: Change 'url' and misc. fixes. * Add a resource to do the job of './utils/get_opt_externals'
39 lines
1.5 KiB
Python
39 lines
1.5 KiB
Python
# Copyright 2013-2020 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 import *
|
|
|
|
|
|
class Dftd3Lib(MakefilePackage):
|
|
"""A dispersion correction for density functionals,
|
|
Hartree-Fock and semi-empirical quantum chemical methods"""
|
|
|
|
homepage = "https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3"
|
|
url = "https://github.com/dftbplus/dftd3-lib/archive/0.9.2.tar.gz"
|
|
|
|
version('0.9.2', sha256='4178f3cf2f3e7e982a7084ec66bac92b4fdf164537d9fc0ada840a11b784f0e0')
|
|
|
|
# This fixes a concurrency bug, where make would try to start compiling
|
|
# the dftd3 target before the lib target ended.
|
|
# Since the library is small, disabling causes not much harm
|
|
parallel = False
|
|
|
|
def edit(self, spec, prefix):
|
|
makefile = FileFilter('make.arch')
|
|
makefile.filter("FC = gfortran", "")
|
|
makefile.filter("LN = gfortran", "LN = $(FC)")
|
|
|
|
def install(self, spec, prefix):
|
|
mkdir(prefix.lib)
|
|
mkdir(prefix.bin)
|
|
mkdir(prefix.include)
|
|
install("lib/libdftd3.a", prefix.lib)
|
|
install("prg/dftd3", prefix.bin)
|
|
install("lib/dftd3_api.mod", prefix.include)
|
|
install("lib/dftd3_common.mod", prefix.include)
|
|
install("lib/dftd3_core.mod", prefix.include)
|
|
install("lib/dftd3_pars.mod", prefix.include)
|
|
install("lib/dftd3_sizes.mod", prefix.include)
|