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.