RASPA3 Release

[youriran]

Dear everyone,

We are happy to announce the release of RASPA3. Monte Carlo with expanded ensembles are powerful methods to compute adsorption and diffusion processes in nanoporous materials. The code has been rewritten from the ground up in modern C++. Composition and value semantics allows building complex objects from simple code. Rethinking memory structures for systems and atoms drastically improves the computational efficiency of insertions and deletions.

The code shows speed ups of up to 6 times compared to RASPA2 for computing adsorption isotherms for benchmark systems, while also preserving the validity previously found in RASPA2.

Furthermore we added new features, such as fully integrated thermodynamic integration, a python API, transition-matrix Monte Carlo and improved output files for density computation. Accessibility has been improved through JSON input scripts and the python API. The code is available as binary packages through GitHub.

The new object-oriented C++ implementation allows interfacing to other codes and modular implementation of new features. Feel free to open a GitHub issue or collaborate!

The code is available via:
https://github.com/iraspa/raspa3

The accompanying paper can be found at:
JCP

Kind regards,
The RASPA3 team

[youriran]

RASPA3 is currently still in the beta-phase. This means that not all functionality found in RASPA2 is already implemented and this means that bugs might still occur.

A list of features that are yet to be implemented can be found on github.

If you do find any bugs, please, report them so we can try fixing them.

Best,
Youri