Metadata-Version: 2.4
Name: pytim
Version: 1.0.8
Summary: Python Tool for Interfacial Molecules Analysis
Author: Balazs Fabian, Gyorgy Hantal, Pal Jedlovszky
Author-email: Marcello Sega <m.sega@ucl.ac.uk>
Maintainer-email: Marcello Sega <m.sega@ucl.ac.uk>
License-Expression: GPL-3.0-only
Project-URL: Homepage, https://github.com/Marcello-Sega/pytim
Project-URL: Source, https://github.com/Marcello-Sega/pytim
Project-URL: BugTracker, https://github.com/Marcello-Sega/pytim/issues
Keywords: molecular,simulations,analysis
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.10
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.md
Requires-Dist: numpy>=2.1.3
Requires-Dist: cython>=3.0.11
Requires-Dist: gsd>3.0.0
Requires-Dist: MDAnalysis>=2.8.0
Requires-Dist: scipy>=1.15.0
Requires-Dist: setuptools
Requires-Dist: PyWavelets>=1.8.0
Requires-Dist: scikit-image>=0.25.0rc0
Requires-Dist: sphinx>=7.4.0
Requires-Dist: matplotlib
Requires-Dist: pytest
Requires-Dist: dask>=2024.7.0
Provides-Extra: dev
Requires-Dist: nose>=1.3.7; extra == "dev"
Requires-Dist: coverage; extra == "dev"
Dynamic: license-file

A Python Tool for Interfacial Molecules Analysis
================================================

Pytim is a cross-platform python implementation of several methods
for the detection of fluid interfaces in molecular simulations: it
allows to identify interfacial molecules from the trajectories of
major molecular dynamics simulation packages, and run some analyses
specifically conceived for interfacial molecules, such as intrinsic
profiles.

So far the following methods have been implemented:

* ITIM
* GITIM 
* SASA
* Willard Chandler
* DBSCAN filtering

----

Pytim relies on the MDAnalysis package for reading/writing trajectories,
and work therefore seamlessly for a number of popular trajectory
formats, including:

* GROMACS
* CHARMM/NAMD
* LAMMPS
* AMBER
* DL_Poly


