iacta v0.3: preprint production version

This version was used to generate the results of the associated preprint that is referenced in the README of the repository. The package also now got a new name, iacta, and we consider it production ready.

minigabe v0.2: better sampling, bend and torsional driving

Now with advanced sampling and new types of coordinate driving!

The new sampling works through a two-layer approach, with an initial metadynamics run to seed structures, and then tiny metadynamics runs to find IRC guesses. This is (from empirical testing) both significantly faster and a lot more robust run to run, as it explores a much larger space.

This is a breaking release: parameter files for previous version will not work without some changes. Specifically, the driving_limits parameter is now required. You can go back to the previous version by doing git checkout v0.1.

The command line interface to rsearch.py is also modified. Running rsearch.py -h describes the arguments. These changes were required to integrate (easily and elegantly) torsional and bending internal coordinates. The file parameters/default.yaml is exhaustively commented, and describes all the required and optional parameters.

minigabe v0.1

This is the first version of minigabe that I feel sufficiently confident in to tag to release. The entire test set was performed at least 4 times and worked every time, identically. So one may say that the code is "research" ready, and it may be good to freeze it somewhat.

Included:

• minigabe metadynamics and reaction stretch
• parsed outputs to CSV, reaction data to json
• all products are separately optimized without constraints to check for stability.
• TS heights and energy differences are global (i.e. computed wrt to global minima)

Not included yet:

• A proper python install method
• Multi-conformer starts for runs
• Automated TS refinements
• Any documentation whatsoever... (source code is the real documentation)

Use with xtb v. 6.2.3 and CREST v. 2.9.