Metadata-Version: 2.1
Name: turbomoleio
Version: 1.5.0
Summary: Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for TURBOMOLE.
Author-email: Guido Petretto <guido.petretto@matgenix.com>, David Waroquiers <david.waroquiers@matgenix.com>
License: GPL V3
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: System Administrators
Classifier: Intended Audience :: Information Technology
Classifier: Operating System :: OS Independent
Classifier: Topic :: Other/Nonlisted Topic
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.9
Description-Content-Type: text/x-rst
License-File: COPYING
Requires-Dist: numpy>=1.16.5
Requires-Dist: matplotlib>=3.5.1
Requires-Dist: pandas>=1.4.1
Requires-Dist: pymatgen>=2022.2.10
Requires-Dist: monty>=2022.1.19
Requires-Dist: pexpect>=4.8.0
Requires-Dist: cerberus>=1.3.4
Provides-Extra: dev
Requires-Dist: pytest>=6.2.3; extra == "dev"
Requires-Dist: pytest-cov>=2.11.1; extra == "dev"
Requires-Dist: coverage[toml]>=5.5; extra == "dev"
Requires-Dist: pytest-mock>=3.3.1; extra == "dev"
Requires-Dist: pre-commit>=2.9.3; extra == "dev"
Requires-Dist: isort>=5.6.4; extra == "dev"
Requires-Dist: black>=20.8b1; extra == "dev"
Requires-Dist: flake8>=3.8.4; extra == "dev"
Requires-Dist: pylint>=2.6.0; extra == "dev"
Requires-Dist: pydocstyle>=6.1.1; extra == "dev"
Requires-Dist: mypy>=0.790; extra == "dev"
Requires-Dist: invoke>=1.6; extra == "dev"

==============================================
Turbomoleio: the python interface to Turbomole
==============================================

The turbomoleio package provides an interface to Turbomole
for preparing inputs, parsing outputs and other related tools.

The documentation can be found on https://matgenix.github.io/turbomoleio.

License
=======

	The turbomoleio package, a python interface to Turbomole
	for preparing inputs, parsing outputs and other related tools.

	Copyright (C) 2018-2021 BASF SE, Matgenix SRL.

	This file is part of turbomoleio.

	Turbomoleio is free software: you can redistribute it and/or modify
	it under the terms of the GNU General Public License as published by
	the Free Software Foundation, either version 3 of the License, or
	(at your option) any later version.

	Turbomoleio is distributed in the hope that it will be useful,
	but WITHOUT ANY WARRANTY; without even the implied warranty of
	MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
	GNU General Public License for more details.

	You should have received a copy of the GNU General Public License
	along with turbomoleio (see ~turbomoleio/COPYING). If not,
	see <https://www.gnu.org/licenses/>.
