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 and send us bug reports, or submit pull requests they are comfortable. To install the code in developer mode, clone the amech-dev repository and follow the instructions in the README to get set up.
End-users who do not wish to contribute can install the code using
Conda,
Mamba, or
Pixi.
After adding auto-mech to your channels1 and making sure that conda-forge is your default channel,2
the code can be installed as follows:
conda install automech # option 1
mamba install automech # option 2
pixi add automech # option 3
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 &
Footnotes
-
For Conda/Mamba, you can add this channel using
conda config --append channels auto-mech. For Pixi, you can usepixi project channel add auto-mech. ↩ -
For Pixi,
conda-forgeis automatically the default channel. For Conda/Mamba, unless installed through the Miniforge distribution, you will need to set this configuration usingconda config --prepend channels conda-forge. ↩