This repository is kept as supporting material for the manuscript, but it is no longer updated. Check out the mlcolvar library for data-driven CVs, where you can find up-to-date tutorials and examples ...

We provide a set of example data and a quick-start jupyter notebook tutorial "ppp.ipynb". Make sure that you have sucessufully installed the Python as well as the numpy in your environment. Due to the ...

Abstract: Python is a widely used language in scientific computing. When the goal is high performance, however, Python lags far behind low-level languages such as C and Fortran. To support ...

Abstract: The EiC looks back on a concept presented in CiSE’s inaugural issue: that of problem-solving environments, with a promise to be ‘all things to all people’ in computational science. Reviewing ...

The native just-in-time compiler in Python 3.15 can speed up code by as much as 20% or more, although it’s still experimental. JITing, or “just-in-time” compilation, can make relatively slow ...