Metadata-Version: 2.4
Name: safep
Version: 0.1.4
Summary: Tools for Analyzing and Debugging (SA)FEP calculations
Author-email: Brannigan Lab <grace.brannigan@rutgers.edu>
Project-URL: Homepage, https://github.com/BranniganLab/safep
Project-URL: Issues, https://github.com/BranniganLab/safep/issues
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python :: 3.12
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Operating System :: OS Independent
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.22.0
Requires-Dist: pandas>=1.4.0
Requires-Dist: alchemlyb==2.0.0
Requires-Dist: matplotlib>=3.5.0
Requires-Dist: natsort>=7.1.0
Requires-Dist: tqdm
Dynamic: license-file

# SAFEP
See detailed documentation here: https://safep-alchemy.readthedocs.io/en/latest/

SAFEP-related scripts and tools

These scripts and notebooks are broadly applicable to FEP analysis.

## Sample Notebooks:
-  AlternativeParser_nBAR uses less RAM to read large fepout files. Rarely useful unless each fepout file is extremely large.
- BAR_Estimator_Basic: General use FEP analysis. Includes cumulative dG estimates, error estimates, and measures of convergence.
- BAR_Estimator_Expanded: Extendend functionality including bootstrapped error estimates, kernel estimation of dL distributions, and more.
- Batch_Basic: Like BAR_Estimator_Basic but designed for multiple replicas of the same calculation.


## Installation:
0. Clone this repository
1. Enter the repository directory
2. Run ``` pip install . ```

OR

0. Run ``` pip install git+https://github.com/BranniganLab/safep.git ```
