/pymolpro

Python utilities for Molpro

Primary LanguagePythonMIT LicenseMIT

Molpro python support

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 graphical user interface.

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