IMLCV#
Welcome to the documentation of IMLCV package.
Warning
This package is work in progress. APIs are subject to change and some features are not yet implemented.
Philosophy#
This package is build on 2 ideas. On the one hand, we want to define collective variables in a very flexible way. Collective variables should be composable functions of cell parameters, system coordinates and optinally a neighbourghlist, captured in IMLCV.base.CV.SystemParams class and IMLCV.base.CV.NeighbourList class.
Flexible CV definitions and biases#
#todo
Iterative CV determination#
#todo
for more details, see philosophy page.
Installation#
On a local machine, you can just use
pip install numpy cython
pip install .
for more details, see installation page.
Getting started#
python IMLCV/examples/simul.py --help