Metadata-Version: 2.4
Name: fes_calculator
Version: 0.1.0
Summary: A tool for calculating Free Energy Surfaces with MPI support.
Author-email: Your Name <your.email@example.com>
License: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.7
Description-Content-Type: text/markdown
Requires-Dist: numpy
Requires-Dist: tqdm
Requires-Dist: matplotlib
Requires-Dist: scipy
Provides-Extra: mpi
Requires-Dist: mpi4py; extra == "mpi"

# Free energy surface reconstruction
The objective of this library is to generate free energy surface from temperature accelerated methods like Temperatue Acclerated Molecular Dynamics (TAMD/d-AFED), Unified Free Energy Dynamics (UFED), Temperature Accelerated Sliced Sampling (TASS) and Solute Tempered Adibatic Free energy dynamics. 

### Installation and Usage

Free energy calculator can be simply installed using pip

To install it run:

```bash
    pip install .
```

To use UFEDMM in your own Python script or Jupyter notebook, import it as follows:

```python
    import fes_calculator
```





