1.1.0

In this release we include ST4SD that also simulate molecular diffusion using RASPA2. This release supports

Ferreira, Rodrigo Neumann Barros, Yogesh V. Joshi, Felipe Lopes Oliveira, Anantha Sundaram, Ashish B. Mhadeshwar, Jayashree Kalyanaraman, Binquan Luan, and Mathias Steiner. "Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture." (2024).

which can be accessed at https://doi.org/10.26434/chemrxiv-2024-3bh17.

What's Changed

• Add diffusion simulation with Molecular Dynamics by @neumannrf in #2
• feat: add support and instructions to run the experiment using the experimental docker backend of ST4SD by @VassilisVassiliadis in #1

Full Changelog: v1.0.0...v.1.1.0

v1.0.0

Original release of the ST4SD experiment as of Dec 7, 2022.