Metadata-Version: 2.1
Name: compchemparser
Version: 1.0.2
Summary: The `compchemparser` package provides parsers to convert quantum chemistry log files into a more condensed JSON format.
Home-page: https://github.com/cambridge-cares/TheWorldAvatar/tree/develop/thermo/CoMoCompChemParser
Author: Daniel Nurkowski and Angiras Menon
Author-email: danieln@cmclinnovations.com
License: MIT
Description: # 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](https://docs.python.org/3/tutorial/venv.html) for the `compchemparser` installation. The virtual environment can be created as follows:
        
        `(Windows)`
        
        ```cmd
        $ python -m venv <your_venv>
        $ your_venv\Scripts\activate.bat
        (your_venv) $
        ```
        
        `(Linux)`
        ```sh
        $ 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:
        
        ```sh
        (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:
        
        ```bash
        # 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:
        
        ```bash
        # 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:
        
        ```bash
        (your_venv) $ pytest tests
        ```
        
        # How to use
        
        ```bash
        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
Platform: UNKNOWN
Requires-Python: >=3.5, <4
Description-Content-Type: text/markdown
