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.
Example of the pandas.DataFrame with the extracted data, both premade and created by a user. See examples for more details.
The data can be extracted from the shell (see examples):
Conversion of .out files into interactive HTML with block markup is available (see examples):
Here is a fixed version of the installation instructions:
You can install the package directly from PyPI:
pip install pychemparseAlternatively, you can clone the repository and install it manually:
git clone https://github.com/ChemParse/ChemParse.git
cd ChemParse
pip install .This version corrects the directory change (cd ChemParse instead of cd pychemparse) and makes the instructions clearer.