Python scripting with COSMO-RS using the PLAMS library
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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
