Metadata-Version: 2.4
Name: MDRefine
Version: 0.0.11
Summary: A package to perform refinement of MD simulation trajectories.
Home-page: https://github.com/bussilab/MDRefine
Author: Ivan Gilardoni
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: jax
Requires-Dist: jaxlib
Requires-Dist: joblib
Dynamic: author
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: requires-dist
Dynamic: requires-python
Dynamic: summary

[![GitHub tag (latest SemVer)](https://img.shields.io/github/v/tag/bussilab/MDRefine)](https://github.com/bussilab/MDRefine/tags)
[![PyPI](https://img.shields.io/pypi/v/MDRefine)](https://pypi.org/project/MDRefine/)
[![PyPI - Python Version](https://img.shields.io/pypi/pyversions/MDRefine)](https://pypi.org/project/MDRefine/)
[![CI](https://github.com/bussilab/MDRefine/workflows/CI/badge.svg)](https://github.com/bussilab/MDRefine/actions?query=workflow%3ACI)

A package to perform refinement of MD simulation trajectories. Documentation can be browsed at [this page](https://bussilab.github.io/doc-MDRefine/)

To install package and dependencies with pip (version from PyPI):

```
pip install MDRefine
```

You can install the development version by cloning the repository and, from its root directory, type:

```
pip install -e .
```

In case you prefer to install MDRefine in a separate environment to avoid polluting your Python installation with unnecessary packages, we recommend using a Python virtual environment

```
python3 -m venv env
source env/bin/activate
pip install MDRefine
```

To load this environment in a new shell, type `source /path/to/env/bin/activate`.
