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| author | Hironori-Yamaji <52182908+Hironori-Yamaji@users.noreply.github.com> | 2019-08-03 09:08:35 +0900 |
|---|---|---|
| committer | Adam J. Stewart <ajstewart426@gmail.com> | 2019-08-02 19:08:35 -0500 |
| commit | 53bd964a59c0bff17476b51c4ec6ac76636eaad6 (patch) | |
| tree | f7b167bf9d21d86c4ae72253c79b8844c3cfa002 | |
| parent | 53b1a92f692255a23089aca0ef20bb7d6703dbce (diff) | |
| download | spack-53bd964a59c0bff17476b51c4ec6ac76636eaad6.tar.gz spack-53bd964a59c0bff17476b51c4ec6ac76636eaad6.tar.bz2 spack-53bd964a59c0bff17476b51c4ec6ac76636eaad6.tar.xz spack-53bd964a59c0bff17476b51c4ec6ac76636eaad6.zip | |
ermod: new package (#12192)
| -rw-r--r-- | var/spack/repos/builtin/packages/ermod/package.py | 28 |
1 files changed, 28 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/ermod/package.py b/var/spack/repos/builtin/packages/ermod/package.py new file mode 100644 index 0000000000..d9d8586d71 --- /dev/null +++ b/var/spack/repos/builtin/packages/ermod/package.py @@ -0,0 +1,28 @@ +# Copyright 2013-2019 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 Ermod(AutotoolsPackage): + """ERmod (Energy Representation Module) is a program to calculate the + solvation free energy based on the energy representation method. The + program allows users to calculate the solvation free energy to arbitrary + solvents, including inhomogeneous systems, and can run in cooperation with + state-of-art molecular simulation softwares, such as NAMD, GROMACS and/or + AMBER. """ + + homepage = "https://sourceforge.net/projects/ermod/" + url = "https://sourceforge.net/projects/ermod/files/ermod-0.3%20%28stable%29/ermod-0.3.5.tar.gz" + + version('0.3.6', sha256='8fdd8e0844fcc34cda2bbbf8ad03168c1c2f1409e06967a96a0f2269bb5f1b6b') + version('0.3.5', sha256='42043ba7f53e9b74d0327b9982f33a4b79ed6964fbeb409e33178a6dcdf9e827') + + depends_on('fftw') + depends_on('blas') + + def configure_args(self): + args = ['--with-blas=%s' % self.spec['blas'].libs.ld_flags] + return args |