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About & Installation
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What is JKQC?
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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:
   
   .. code:: bash
   
      JKQC -help

Installation
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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