AutoMech calculates high-level ab initio thermochemical and kinetic data for chemical kinetic models.
It consists of a hierarchy of five modules:
- MechDriver: Top-level workflow drivers
- MechAnalyzer: Mechanism pre- and post-processing
- AutoFile: Filesystem databasing
- AutoIO: I/O interfaces to external programs
- AutoChem: Cheminformatics and coordinate transformation
The AutoMech code is in development, so we encourage users to install it in developer mode (see below) and send us bug reports, or submit pull requests they are comfortable.
To install the code in developer mode, fork and clone the MechDriver repository and follow the instructions in its README.
Direct installation through Conda, Mamba, or Pixi should be coming relatively soon...
To learn how to run the code, you can get started with the quick example
here before moving on to more advanced examples.
To run the code, make sure you have the desired electronic structure packages in your path, then enter one of
the example directories and run the following command:
automech run &> out.log &