From 1bc425ddadddf9e41d89ca952ce7cf398c57fa6c Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Mon, 13 Feb 2023 14:53:10 +0100 Subject: Add chemfiles and py-chemfiles (#35410) --- .../repos/builtin/packages/chemfiles/package.py | 27 ++++++++++++++++++++++ .../repos/builtin/packages/py-chemfiles/package.py | 26 +++++++++++++++++++++ 2 files changed, 53 insertions(+) create mode 100644 var/spack/repos/builtin/packages/chemfiles/package.py create mode 100644 var/spack/repos/builtin/packages/py-chemfiles/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/chemfiles/package.py b/var/spack/repos/builtin/packages/chemfiles/package.py new file mode 100644 index 0000000000..0ce47ae8ae --- /dev/null +++ b/var/spack/repos/builtin/packages/chemfiles/package.py @@ -0,0 +1,27 @@ +# Copyright 2013-2023 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 Chemfiles(CMakePackage): + """Chemfiles is a library providing a simple and format agnostic interface for + reading and writing computational chemistry files: trajectories, configurations, + and topologies.""" + + homepage = "https://chemfiles.org" + url = "https://github.com/chemfiles/chemfiles/archive/refs/tags/0.10.3.tar.gz" + + maintainers("RMeli") + + version("0.10.3", sha256="5f53d87a668a85bebf04e0e8ace0f1db984573de1c54891ba7d37d31cced0408") + + variant("shared", default=False, description="Build shared libraries") + + def cmake_args(self): + args = [ + self.define_from_variant("BUILD_SHARED_LIBS", "shared"), + ] + return args diff --git a/var/spack/repos/builtin/packages/py-chemfiles/package.py b/var/spack/repos/builtin/packages/py-chemfiles/package.py new file mode 100644 index 0000000000..a3965c58f1 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-chemfiles/package.py @@ -0,0 +1,26 @@ +# Copyright 2013-2023 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 PyChemfiles(PythonPackage): + """Python interface to chemfiles""" + + homepage = "http://chemfiles.org/chemfiles.py/latest/" + pypi = "chemfiles/chemfiles-0.10.3.tar.gz" + + maintainers("RMeli") + + version("0.10.3", sha256="4bbb8b116492a57dbf6ddb4c84aad0133cd782e0cc0e53e4b957f2d93e6806ea") + + depends_on("chemfiles@0.10.3+shared", when="@0.10.3") + + depends_on("py-numpy", type=("build", "run")) + + depends_on("py-setuptools@44:", type="build") + depends_on("py-wheel@0.36:", type="build") + depends_on("py-cmake", type="build") + depends_on("py-ninja", type="build") -- cgit v1.2.3-60-g2f50