A package for extracting data from ORCA .out, GPAW .txt files, and more. It allows for the creation of user-defined extraction patterns to ensure accurate data extraction from various ORCA versions.
Project description
ChemParse
About
Package for extracting the data from ORCA .out, GPAW .txt files and many more.
This package is not only made to extract the data from premade extraction patterns but is mostly aimed toward the creation of user extraction patterns from the unknown blocks, to warranty the extraction from the outputs from the different ORCA versions.
It prevents the extraction of the data from incorrect parts of the output and creates the marking of the document.
Python
Example of the pandas.DataFrame with the extracted data, both premade and created by a user. See examples for more details.
Scripts
The data can be extracted from the shell (see examples):
HTML
Conversion of .out files into interactive HTML with block markup is available (see examples):
Instalation
Git clone the repository and
pip install .
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