Interpolate xyz coordinates from two structures to create a PES (ORCA support)
interPES is a script that take two different .xyz files and linearly interpolate the coordinates from these files to create n interpolated structures usually used in Potential Energy Surface (PES) calculations.
To use interPES you need a directory named params in your current work folder containing a parameter file as the example.
To run the script:
python3 interPES.py params.txt
The script will create two different folders (name defined in the params file) state1 and state2 with separate inputs for each generated coordinates based on two different electronic states as example. If you do not need two different kind of input sets just create two different headers files with same contents. The header files contains the keyword for the ORCA inputs (see example). In the future I will give an option to create the ORCA inputs or not have this or not.
Also in the current working directory it will be created a .xyz file with all the structures generated. The structures are separated by a ">", and therefore can also be used in ORCA as a single input with multiple .xyz structures.