Jammy Key for Quantum Chemistry (JKQC) databases of molecular clusters makes manipulation with quantum chemistry (QC) output files and data (stored in pandas dataframe) available for easy post-processing (e.g. filtering, averaging).
The QC output files (.log
, .out
, .xyz
) into a database (.pkl
), which takes significantly less memory and accelerates the data post-processing (e.g., printing energies, including various corrections, and calculation formation properties for ACDC). Depending on the files sizes/cluster sizes/types, the pikling takes approximately from 15 seconds/1000 structures to 3 minutes/1000 structures. Nevertheless, the post-processing usually takes from -immediately- to a few seconds. (Sorry, JKQC is not parallelized but I am working on it.)
Hint
See JKQC help to get idea what everything it can do:
JKQC -help
Although there are several ways how to utilize only JKQC, the most easiest is anyway installing JKCS. JKQC comes with it for free ;-). See https://jkcs.readthedocs.io/en/latest/JKCSSetupAndInstallation.html