PYCV: a PLUMED 2 Module Enabling the Rapid Prototyping of Collective Variables in Python

PYCV enables PLUMED2 Collective Variables (CVs) and arbitrary functions to be defined and auto-differentiated in the Python language.

Advantages of using PYCV over standard development of CVs in C++ are:

1. functions may be prototyped in high-level code, using extensive mathematical libraries, and no boilerplate;
2. just-in-time compilation occurs transparently: there are no compilation and link delays for code changes;
3. CVs may be automatically differentiated in common cases.

The code is organized as a standard PLUMED module: development occurs in a fork of the original repository. All code is in the src/pycv and regtest/pycv directories.

Release for Zenodo and JOSS