'PyPriroda' is a Python package for quantum chemical program 'PRIRODA', which can be used to create hessian "input" files from optimization "out" files, or optimization "input" files from hessian "out" files.

pip install PyPriroda

Here are the main functions that PyPriroda offers:

create_optim(name_of_out_hess_file = 'name')

This function creates an optimization file from the hess file. The name of out file will be "optim_name_of_out_hess_file.in".

Parameters: name_of_hess_file : string, default= 'name'. The name of the hessian file, where the coordinates and the energies come from. If 'name', the function takes the name of the hessian file from keybord.

create_hess(name_of_out_optimization_file='name')

Function creates hessian from an optimization file. The name of out file will be "HESS_name_of_out_optimization_file.in".

Parameters: name_of_out_optimization_file : string, default= 'name'. The name of the optimization file, where the coordinates and the energies come from. If 'name', the function takes the name of the optimization file from keybord.

import PyPriroda.CreateFiles as pp

pp.create_optim('HESS_H2O2.out)
#or
pp.create_optim() #We can use keyboard to write a name of the hess file


pp.create_hess('optim_H2O2.out')
#or 
pp.create_hess() #We can use keyboard to write a name of the optimization file

Simply download files "optim_H2O2.out" and "HESS_H2O2.out" from this repository to test this library

2023 Copyright (c) Alexey Polukhin, Olga Lavrukhina

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