A Process to Automate

To summarize: I use GAMESS to perform relaxed scans. To perform a relaxed scan I have to copy by hand text from multiple files to each input file and submitted them to GAMESS for processing. As it stands the process for performing a relaxed scan on a prepared input file is listed below:

1. Take Start0.inp and add DET group
2. execute "rungms Start0.inp > Start0.out"
3. Copy Start0.inp to Start1.inp
4. Copy equilibrium geometry from Start0.out to Start1.inp
5. Copy The Molecular orbitals from Start0.dat to Start1.inp
6. Add The freeze command to Start1.inp
7. Increment the frozen coordinate in Start1.inp
8. execute "rungms Start1.inp > Start1.out"
9. Copy Start1.inp to Start2.inp
10. Copy equilibrium geometry from Start1.out to Start2.inp
11. Copy The Molecular orbitals from Start1.dat to Start2.inp
12. Increment the frozen coordinate in Start2.inp
13. Execute "rungms Start2.inp > Start1.out"
14. Repeat step 9-13 approximately 20-50 times


The only step that requires a decent amount of chemistry knowledge is step one. Everything else is text file manipulation and processing. So my goal is to reduce the process to the following:

1. execute "python rscan.py Start0.inp"
2. specify coordinate, number of steps, and step size
3. Sit Back and and enjoy the day.

The 12 steps eliminated are all file processing. In order to eliminate them I am going to automate the process one step at a time. I will also be using this an opportunity to really try Python for the first time. I will start with step four. Step four will teach me Python file manipulation and I/O. These skills will be advantageous to some of the other more complicated steps.