qcscine/chemoton: Release 4.1.0

Published October 9, 2025 | Version 4.1.0

Software Open

Changes:

Add a simple gear to reoptimize minimum structures.
Add a simple gear to refine TS structures and derive minimum energy paths from them.
Enable the exploration of flasks reacting with compounds.
Added additional optimization logic to the ElementaryStepGear that detects if its AggregateFilter can be applied to each individual aggregate before carrying out bimolecular loops over all aggregates.
Added ExactElementCountFilter to filter out aggregates and structures by specifying the number of occurrences of each element.
Added TrialGenerator for adsorbing molecules onto surfaces.
Added additional option to CatalystFilter.
Add a Pathfinder-interface that can read RMS input files.
Add a Pathfinder handler that uses the same barrier definition as in the microkinetic modeling gears.
Adds an option to create (microcanonical) microkinetic modeling jobs with RRKM theory at a given energy.
Add a Pathfinder option to calculate the cost based on electronic energy (model 1) + Gibbs correction (model 2).

Files

Name	Size	Download all
qcscine/chemoton-4.1.0.zip md5:96ee78a00325011ab6b5aeeb32378228	887.7 kB	Preview Download

Is supplement to: Software: https://github.com/qcscine/chemoton/tree/4.1.0 (URL)