We are pleased to announce Py-ChemShell 2019 (v19.0), the first beta release of the Python-based version of ChemShell.

Py-ChemShell 2019 offers new interfaces to ORCA and DL_POLY 4, a complete task-farmed parallelisation framework (including parallel finite difference gradients), RESP charge fitting procedures, and case studies for problems in materials modelling.

The new version represents a major advance on the alpha release with substantial improvements to every part of the underlying code base. We now regard Py-ChemShell as suitable for production calculations on materials systems, although you may find some features from Tcl-ChemShell are still missing (we’re working on it…). If you are a biomolecular modeller we recommend continuing to use Tcl-ChemShell for now but automated import of biomolecular forcefields is coming soon.

Py-ChemShell can be downloaded free of charge under the open source GNU LGPL v3 licence from this site. If you have any questions about the code, please get in touch via the user forums.