Metadata-Version: 2.4
Name: pyretis
Version: 3.0.5
Summary: A simulation package for rare events
Author-email: PyRETIS Development Team <pyretis@pyretis.org>
License: LGPLv2.1+
Project-URL: Homepage, http://www.pyretis.org
Keywords: rare-events,md,mc,tps,simulation,tis,retis
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)
Classifier: Natural Language :: English
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.11
Description-Content-Type: text/x-rst
License-File: LICENSE
Requires-Dist: numpy>=1.20
Requires-Dist: scipy>=1.3.0
Requires-Dist: matplotlib>=3.5
Requires-Dist: jinja2>=3.0.1
Requires-Dist: docutils>=0.14
Requires-Dist: tqdm>=4.15.0
Requires-Dist: colorama>=0.3.9
Requires-Dist: pandas>=1.1.1
Requires-Dist: tables>=3.6.1
Requires-Dist: cython>=0.29
Provides-Extra: docs
Requires-Dist: sphinx<5.3.0; extra == "docs"
Requires-Dist: sphinx_bootstrap_theme>=0.6.0; extra == "docs"
Dynamic: license-file


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    :target: https://badge.fury.io/py/pyretis

PyRETIS
=======

PyRETIS is a library for **rare event simulations**
with emphasis on methods based on transition interface sampling
replica exchange transition interface sampling.

PyRETIS is open source (see the COPYING file)
and can be interfaced with other simulation packages such as GROMACS or
CP2K.

PyRETIS requires Python 3.11 or newer.

To install the current release:

.. code-block:: bash

    python -m pip install pyretis

The documentation is available at http://www.pyretis.org and in the
``docs/`` directory of the source tree.
