Metadata-Version: 2.1
Name: colvars-finder
Version: 0.1.2
Summary: Find collective variables (CVs) by training neural networks.
Home-page: https://github.com/zwpku/colvars-finder
Author: Wei Zhang
Author-email: wzhangpku@gmail.com
License: UNKNOWN
Project-URL: Bug Tracker, https://github.com/zwpku/colvars-finder/issues
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: Unix
Requires-Python: >=3.7
Description-Content-Type: text/x-rst
License-File: LICENSE
Requires-Dist: torch (>=1.10.2)
Requires-Dist: molann (>=1.0.0)
Requires-Dist: mdanalysis (>=2.0.0)
Requires-Dist: numpy (>=1.20.3)
Requires-Dist: pandas (>=1.3.5)

ColVars Finder
==============

Find collective variables (CVs) of molecular systems by training neural networks.

Two methods are implemented by either training **autoencoder** or computing **eigenfunctions**.

See `Mathematical Backgrounds`_.

**This package is under development**.

Installation 
============

This package can be installed via `pip`:

.. code-block:: console

   pip install colvars-finder

Documentataion
==============

Please refer to `ColVars-Finder docs`_.

.. _`Mathematical Backgrounds`:
  https://colvars-finder.readthedocs.io/en/latest/math_backgrounds.html

.. _`ColVars-Finder docs`:
  https://colvars-finder.readthedocs.io/en/latest


