reactiontools¶
A centralised set of tools for looking at transition state (TS) and nudged elastic band (NEB) calculations.
reactiontools wraps the parts of an ASE
reaction-path workflow that get rewritten in every project: interpolating a
band, relaxing the endpoints, pulling the TS image out and refining it to a
true saddle point, following the IRC away from it, driving PLUMED, and
producing publication-ready figures with consistent styling.
It also holds the collective variables an enhanced-sampling run is biased
along — tools_cv for proton transfer, tools_path for turning a steered
trajectory into a PATHMSD reference. Those are written as text for whatever
runs PLUMED, so they are equally usable from an ASE run here or from an OpenMM
one driven by openmmnqe, which
depends on this package for exactly that.
It is calculator-agnostic — anything that behaves like an ASE calculator works, from EMT to a machine-learned potential to a DFT code.
Install with pip, or set up Conda with PLUMED and OPES.
A climbing-image NEB over a real barrier, start to finish, in a few seconds.
Choosing NEB settings, restarting bands, sockets, saddle points, metadynamics.
Every public function and class, generated from the docstrings.