Description

The compchemparser package provides parsers to convert quantum chemistry log files into a more condensed JSON format. At the moment, only one parser for Gaussian log files is implemented.

Installation

These instructions will get you a copy of the project up and running on your local machine for development and testing purposes.

Virtual environment setup

It is highly recommended to use a virtual environment for the compchemparser installation. The virtual environment can be created as follows:

(Windows)

$ python -m venv <your_venv>
$ your_venv\Scripts\activate.bat
(your_venv) $

(Linux)

$ python3 -m venv <your_venv>
$ source your_venv/bin/activate
(your_venv) $

The above commands will create and activate the virtual environment your_venv in the current directory.

Installation via pip

To install the compchemparser simply run the following command:

(your_venv) $ python -m pip install compchemparser

Installation from the version-controlled source (for developers)

This type of installation is only for the developers. To install compchemparser directly from its repository you need to first clone the TheWorldAvatar project. Then simply navigate to the TheWorldAvatar\thermo\CoMoCompChemParser directory and execute the following commands:

# build and install
(your_venv) $ python -m pip install .

# or build for in-place development
(your_venv) $ python -m pip install -e .

Alternatively, use the provided install_script_pip.sh or install_script_conda.sh convenience scripts, that can create virtual environment and install the compchemparser in one go:

# create the environment and install the project
$ install_script_pip.sh -v -i
# create the environment and install the project for in-place development
$ install_script_pip.sh -v -i -e

Note that installing the project for in-place development (setting the -e flag) also installs the required python packages for development and testing. To test the code, simply run the following commands:

(your_venv) $ pytest tests

How to use

Usage:
    ccparse <logFileOrDir> [-n --logExt=<LOG_EXT>]

Options:
    -n                    Suppress parser command output files (json and csv)
    --logExt=<LOG_EXT>    Log files file extension for log file directory input [default: .log]

Authors

Daniel Nurkowski (danieln@cmclinnovations.com) Angiras Menon