A collection of useful scripts.
Download the entire bundle and extract the zip file as it is in your bin folder in Vera. You may have to make all scripts excecutable with
chmod u+x [script]
Just use the -h flag
[script] -h
And a help message will appear.
Launches calculations for you. Goes with "Submitter_Files" folder, that should be in the bin directory. Current available programs/languages are (might not work for you, check the files):
- bash
- python
- g16
- orca
- vasp
- autode
- crest
Check and keep track of your jobs. It needs the "QueueHistory" directory in bin
To move files between Vera and local. It just prints for you the scp command to copy and paste.
Quickly change filenames or copy them, or change strings inside files.
Fammi means "do me"/"do for me" and it's a simple calculator. E.g. Fammi "2+2"
Analyzes Gaussian16 output files. Very powerful but limited to my type of jobs. I need feedback to make it more general
It contains two python scripts to run confirmational sampling with autode.
Gets last energy from an output. You can choose the unit, ZPE, H, S, G, quasi-harmonic G, G corr, atomic energy.
Works together with LastEnergy and prints the DeltaE (or ZPE, H, S, G, ...) of two or more calculations. You can choose the stioichiometry.
Prints the 2D-projected atom positions in the terminal from either an xyz file or a Gaussian output file. Might be hard to see connectivity, but you can rotate or mirror the axis. And add fancy colors. Nice for a quick check of how a calculation went/is going.