pymolpro 1.20.1

Python support for Molpro

pymolpro is a Python library that provides support for working with the Molpro quantum chemistry package.

The principal feature is the Project class that provides access to a complete Molpro job, including input and output files together with metadata such as job status information. The project is stored as a bundle implemented as a directory in the file system. The class is a Python binding of the sjef library with additional Molpro-specific customisation, and the project bundle can be accessed also through a command-line interface and the gmolpro and iMolpro graphical user interfaces.

pymolpro is on conda forge and PyPI, and can be installed on most systems using conda install -c conda-forge pymolpro or pip install pymolpro.

Documentation at https://molpro.github.io/pymolpro.