Installation¶

Create a virtual environment¶

A virtual Python package installation environment is isolated from the Python environment from the operating system.

Option 1 with Anaconda (recommended)¶

One can follow the installation instruction to install Anaconda or Miniconda. After conda is being activated, one can create a new environment.

$ (base) conda create --name mechanochemml python==3.7

$ (base) conda activate mechanochemml

Option 2 with pip virtualenv¶

$ sudo pip3 install -U virtualenv

$ python3 -m venv --system-site-packages ./mechanochemml

$ source mechanochemml/bin/activate

Install mechanoChemML¶

The following command will install the mechanoChemML library and the required libraries, except TensorFlow, whose version depends on the CUDA version on their machine.

$ (mechanochemml) pip install mechanoChemML

Download examples¶

One can either download the whole mechanoChemML library

$ (mechanochemml) git clone https://github.com/mechanoChem/mechanoChemML.git mechanoChemML-master

Or just download the examples provided by the mechanoChemML library

$ (mechanochemml) svn export https://github.com/mechanoChem/mechanoChemML/trunk/examples ./examples

Install TensorFlow¶

One needs to run the following command to install the proper TensorFlow version that is compatible with their CUDA version

$ (mechanochemml) python3 examples/install_tensorflow.py

Compile local documentation¶

$ (mechanochemml) cd mechanoChemML-master/docs

$ (mechanochemml) make html

Local code development¶

For developers, one can use the following command to re-compile the mechanoChemML library and install it locally to reflect the latest GitHub changes that are not available on PyPi. The newly compiled mechanoChemML library will overwrite the old installed version.

$ (mechanochemml) cd mechanoChemML-master/

$ (mechanochemml) python3 setup.py bdist_wheel sdist

$ (mechanochemml) pip3 install -e .

Note: for local code development, one should avoid space in the folder name.

Run examples¶

Please refer to the documentation page of each workflow (and its examples) for instructions to run testing examples.