mosdef-hub / gmso_showcase

Interactive demo/tutorial of current GMSO features and design decisions.

GMSO Show Case

This repository contains a collection of interactive notebooks to showcase current features and capabilities of gmso.

For further information visit the gmso documentation at https://gmso.mosdef.org.

Contents:

1. GMSO_00_Overview.ipynb: Brief overview about the purpose and features of GMSO.
2. GMSO_01_Abstract_Base_Classes.ipynb: Introduction about the gmso.abc module.
3. GMSO_02_Core_Classes.ipynb: Introduction to core classes in gmso.core.
4. GMSO_03_Interoperability.ipynb: Interaction between GMSO and other libraries.
5. GMSO_04_Potential_Expression_and_Units.ipynb: How chemical potential and their units are integrated in GMSO.
6. GMSO_05_Forcefield_Schema.ipynb: New Forcefield schema introduced by GMSO to promote more reproducible science.
7. Example_Workflow.ipynb: Demos a simulation workflow using features in gmso.
8. GMSO_WIP_Features.ipynb: Demos visualizing a gmso topology structure through plotly dash, this feature is a WIP in GMSO.
9. pandas_convert.py: Functions used in Plotly_Dash_Demo.ipynb tio convert the topology object to a pandas table.

Usage

Clone this repository and create a new conda environment from the file environment.yml and start jupyter.

$ git clone https://github.com/mosdef-hub/gmso_showcase && cd gmso_showcase
$ conda env create --file environment.yml
$ jupyter notebook

Alternatively, you can directly launch this repository in MyBinder.