Generate PBS batch file for a Q-Chem job and submit it, based on CLI flags
Find best queue available for job specifications (WIP) submit depends on best_queue (hence the best_queue.py sym link)
Create job array for multiple jobs and submit to a distributed queue (WIP)
Queue Status - quick summary of queue, and reveals empty queues
Clean up the trash that pbs and submit script leaves everywhere
Cartesian Product Generator - Extension of Python's itertools.product for file text. Primarily used to generate inputs with multiple changed paramaters (e.g. varying bond distances with varying basis sets)
Convert .ris file format to .bib
IPython Remote - Instead of ssh'ing into a machine, access the remote machine through a hosted instance of Jupyter in browser.
More code-specific grepping. I mostly use The Silver Searcher these days
Fetch a pdb file from protein database, given a pdb index
Quick and dirty error report for Q-Chem jobs, searches for common errors
Quickly navigate topics in my eg repository
Quickly navigate topics in my ref repository
Manage multiple git repositories at once
- dirtags.sh
- geomopt
- plotvfile
- qchemall
- qcmake
- qcmake.py
- qctags
- qdelr
- qfold
- qgrep
- rextract
- rmsd
- runall
- search
- submit
- submitbatch
- submitqchemall
- zmat