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| author | Brian Van Essen <vanessen1@llnl.gov> | 2021-05-19 00:25:40 -0700 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2021-05-19 09:25:40 +0200 |
| commit | 932e916c5907def8e67cb485cebd74b2b5457f7a (patch) | |
| tree | c56b893e0bb80259a08d7f298386c3a06208e56d /var | |
| parent | 1a8d18a2d3d32f637a261b1c79c60e45787a13e1 (diff) | |
| download | spack-932e916c5907def8e67cb485cebd74b2b5457f7a.tar.gz spack-932e916c5907def8e67cb485cebd74b2b5457f7a.tar.bz2 spack-932e916c5907def8e67cb485cebd74b2b5457f7a.tar.xz spack-932e916c5907def8e67cb485cebd74b2b5457f7a.zip | |
RDKit: new package (#23761)
RDKit is a collection of cheminformatics and
machine-learning software written in C++ and
Python.
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/rdkit/package.py | 41 |
1 files changed, 41 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/rdkit/package.py b/var/spack/repos/builtin/packages/rdkit/package.py new file mode 100644 index 0000000000..2be3632dc7 --- /dev/null +++ b/var/spack/repos/builtin/packages/rdkit/package.py @@ -0,0 +1,41 @@ +# Copyright 2013-2021 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 Rdkit(CMakePackage): + """RDKit is a collection of cheminformatics and machine-learning + software written in C++ and Python.""" + + homepage = "https://www.rdkit.org" + url = "https://github.com/rdkit/rdkit/archive/refs/tags/Release_2021_03_2.tar.gz" + + maintainers = ['bvanessen'] + + version('2021_03_2', sha256='9907a745405cc915c65504046e446199f8ad03d870714de57c27d3738f330fe4') + version('2021_03_1b1', sha256='2cd0673b289ba756c76a1bf57cf19e147ac4a9f6ecf9e79cc3dd86c8d39be414') + version('2021_03_1', sha256='9495f797a54ac70b3b6e12776de7d82acd7f7b5d5f0cc1f168c763215545610b') + version('2020_09_5', sha256='85cec9618e7ef6365b9b908ed674c073d898b6627521cc7fd8c2e05fea8a5def') + version('2020_09_4', sha256='9e734ca8f99d8be1ef2ac51efb67c393c62e88b98cfa550d6173ce3eaa87b559') + version('2020_09_3', sha256='aa95bf3cbeef287eeb6d9759ff0992d2f92f2171b1758af71b7c9a0ec97a0660') + version('2020_09_2', sha256='44663970859c0ec993f94a56b692231557df02c267853a2ee3c1f609cef93ae9') + version('2020_09_1b1', sha256='d9d836dc38cc45db44698e33325901452c94df9add10dd2675674594af1b73c2') + version('2020_09_1', sha256='ac105498be52ff77f7e9328c41d0e61a2318cac0789d6efc30f5f50dc78a992c') + version('2020_03_6', sha256='a3663295a149aa0307ace6d1995094d0334180bc8f892fa325558a110154272b') + + depends_on('python@3:') + depends_on('boost@1.53.0: +python +serialization') + + depends_on('py-numpy') + depends_on('sqlite') + + extends("python") + + def cmake_args(self): + args = ['-DCMAKE_CXX_STANDARD=14', + '-DRDK_INSTALL_INTREE=OFF'] + return args |