A repository for various scripts designed to ease using and extracting data from quantum chemistry programs
- Install python3.6 (only some scripts will work with python3.4)
- Install cclib
pip3 install cclib - Obtain the scripts
git clone git@github.com:jevandezande/qgrep.git
- Edit PATH and PYTHONPATH to include scripts (bash/zsh format shown)
export PATH=$PATH:/replace/with/your/path/to/qgrep/bin/export PYTHONPATH=$PYTHONPATH:/replace/with/your/path/to/qgrep/
All of the scripts you will run are located in qgrep/bin, here are the most useful.
- check - shows the convergence steps of an output file
- get_geom - gets the last geometry of an output file
- inup - updates an input file with the geometry from another file
- nics - finds the NICS(0) and NICS(1) points for all rings in a system
- plot - plots all steps of an output file
- qinfo - completely rewritten (and improved) version of qinfo from Jay Agarwal
- quick_opt - runs a new optimization from a given geometry (needs sq)
You can configure the output of various codes using a .qgrepconfig file placed in your home directory. For example:
[queues]
job_id_length = 6
name_length = 22
small_queue = 3