diff options
| author | fcannini <fcannini@gmail.com> | 2020-07-04 10:27:32 -0300 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-07-04 08:27:32 -0500 |
| commit | c797a0611caf8b2788bfa0f9edaadcd89fd8fe23 (patch) | |
| tree | e0784fafcf539664ecbb987d1a79b9a8ba0c58eb /var/spack/repos/builtin/packages/dftd3-lib/package.py | |
| parent | 04f300064651acf8a3e7721eb95bf2f7337a07b1 (diff) | |
| download | spack-c797a0611caf8b2788bfa0f9edaadcd89fd8fe23.tar.gz spack-c797a0611caf8b2788bfa0f9edaadcd89fd8fe23.tar.bz2 spack-c797a0611caf8b2788bfa0f9edaadcd89fd8fe23.tar.xz spack-c797a0611caf8b2788bfa0f9edaadcd89fd8fe23.zip | |
dtfbplus: New package. (#15191)
* 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'
Diffstat (limited to 'var/spack/repos/builtin/packages/dftd3-lib/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/dftd3-lib/package.py | 38 |
1 files changed, 38 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/dftd3-lib/package.py b/var/spack/repos/builtin/packages/dftd3-lib/package.py new file mode 100644 index 0000000000..793a312342 --- /dev/null +++ b/var/spack/repos/builtin/packages/dftd3-lib/package.py @@ -0,0 +1,38 @@ +# 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) |