Analysis software for the output files of ORCA (computational chemistry software)
Above the directory containing setup.py, install using: >>pip install whaler
This software has been tested in an Anaconda environment containing the following packages and their respective dependencies:
- python (v. 3.6.1)
- numpy
- pandas
Currently, the package can be run from any directory as follows:
>> whaler <params>
The general available are:
>> filegen (generation of geo.inp files and their parent directories)
>> gs (calculation of ground states)
>> freqinp (generation of frequency calculation input files from geo results)
>> singleinp (like freqinp, but for single-point inputs)
>> thermo (extraction of thermodynamic parameters from freq output)
The custom available, relevant to the 2M2 + N2 -> 2M2N reaction are:
>> N2bonds (calculation of relevant bond lengths)
>> crudeN2 (calculation of reaction energies from geo.log energies)
>> N2act (proper thermodynamic calculation of reaction energies)
All folders in the current directory will be considered in the analysis. config.py is meant to be easily edited by the user.