Python scripting with COSMO-RS using the PLAMS library

COSMO-RS PLAMS pyCRS

The PLAMS library can be used to run COSMO-RS jobs from a python environment. This is the easiest way to set up automated calculations, high-throughput workflows, and direct post-processing of COSMO-RS results in Python.

The main introduction is the Python scripting for COSMO-RS with PLAMS guide, which explains how to setup compounds, define problem types, run jobs, and read results.

For generating COSMO result files from Python, the PLAMS-based recipes ADFCOSMORSCompound and ADFCOSMORSConformers can be used to create .coskf files for single compounds and conformer ensembles, respectively.

For users interested in higher-level workflows, the pyCRS module builds on PLAMS and provides convenient tools for COSKF database management, property prediction, and thermodynamic workflow setup.

The script examples page contains a number of example scripts for pyCRS and PLAMS workflows.

Attention

Windows and Mac users may find it helpful to first read the Getting Started guides for scripting: scripting with Windows | scripting with MacOS