Mechdriver

This repository houses the main AutoMech driver (bin/automech.py) and also the high-level electronic structure and thermochemical routines and drivers.

Installation

You can install all dependencies with:

conda env create -f environment.yml

This will create a new environment mechdriver-env to isolate the current installation.

Usage

You can install mechdriver after activating this environment

conda activate mechdriver-env
python setup.py install

You need to create input files and place them in inp directory. The list of these files are given below. You can also find examples in the tests/inp directory. You can start the calculations by running automech.py in the bin directory with the command line option for the path to the directory that contains inp directory.

python -u $PATH_TO_MECHDRIVER/mechdriver/bin/automech.py $PATH_TO_INP >& output2.txt

To deactivate an active environment, use

conda deactivate

Input Files

1. run.dat
2. mechanism.dat
3. species.csv
4. theory.dat
5. models.dat
6. species.dat
7. active space, geom.xyz (aux)

Code Structure

Drivers

1. esdriver: carries out electronic structure tasks for requested species and theories
2. thermodriver: carries out partition function calculations for requested species and models
3. ktpdriver: carries out rate calculations for requested mechanism and models
4. transdriver: carries out energy transfer calculations for a given mechanism
5. printdriver: creates txt and csv output for requested species, modules, and theories
6. sordriver:

Mechroutines

1. es
2. pf
3. output

Mechlib