Input File GUI

MAC OS and Linux users may run the commands directly in the terminal once ChemML has been installed.

For Windows users, we recommend installing WSL: https://docs.microsoft.com/en-us/windows/wsl/install-win10

• Through the WSL terminal, install ChemML using the Python Package Index (PyPI) via pip as specified in the installation tutorial.

• The steps that follow must be run in the WSL terminal.

The ChemML wrapper’s graphical user interface (GUI) facilitates the generation of input files.

To run a notebook, the user must run the following commands in the terminal with the environment, which has ChemML installed, activated:

jupyter notebook

Requirements:

• Jupyter notebook

  • installation: http://jupyter.org/install.html

• ipywidgets and widgetsnbextension

  • installation: https://github.com/jupyter-widgets/ipywidgets/blob/master/docs/source/user_install.md

  • ipywidgets and widgetsnbextension will be installed accompanied by chemml via pip.

• graphviz

  • installation: https://graphviz.readthedocs.io/en/stable/manual.html#installation

  • Using graphviz library, you will see a graphical visualization of your project’s workflow simultaneously.

  • graphviz will be installed accompanied by chemml via pip.

A Jupyter notebook will open for the current environment. In the new Jupyter notebook, ensure the Kernel for the desired environment is activated. This can be done using:

• Under Kernel > Change Kernel > Python (environment name)

Run the GUI locally in the Jupyter notebook via:

from chemml.wrapper.notebook import ChemMLNotebook
ui = ChemMLNotebook()

Instructions to run the input files, created using the Jupyter GUI, will appear once the input file is saved using the GUI.