Parse Comp Chem Log Files in a Centralized Way

This page summarizes the projects mentioned and recommended in the original post on /r/comp_chem
Python computational-chemistry computational-chemistry-logfiles Parsing quantum-chemistry

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  • molextract

    Parse Molcas/OpenMolcas (and other computational chemistry software) output files in a modular way

    • So, I decided to try to build a framework to easily extract information from log files in Python https://github.com/sdonglab/molextract

  • cclib

    Parsers and algorithms for computational chemistry logfiles

    • Have you seen cclib? Could be inspiration for what hasn’t been done yet.

  • InfluxDB

    Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.

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NOTE: The number of mentions on this list indicates mentions on common posts plus user suggested alternatives. Hence, a higher number means a more popular project.

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