Installing overreact

The recommended way of installing the package is from the command line using pip:

$ pip install overreact

✏️ You may need to call pip3 instead of pip.

The above command will install a minimal set of features. If you plan to use the command-line interface, you have to specify the cli extra feature:

$ pip install overreact[cli]

💡 If you would like to use automatic differentiation (through Google's JAX library) instead of the default numerical differentiation, you have to specify the fast extra feature as well:
$ pip install overreact[cli,fast]

Dependencies

overreact depends on:

cclib (parser for computational chemistry logfiles).
SciPy (numerical integration, optimization, unit conversion and others).

✏️ Don't worry, these dependencies are automatically installed when you install overreact using pip as indicated above.

As stated above, extra functionality is provided such as a command-line interface. If you would like to install the full set of supported features, you can specify the following extra flags:

$ pip install overreact[cli,fast]

The line above installs Rich (used in the command-line interface) and JAX (speeds up calculations) as well.

⚠️ An extra solvents flag is available that adds some solvent properties by means of the thermo library. It is not fully integrated into the package yet: it is meant to provide, in the future, dynamic viscosities for solvents in the context of the Collins-Kimball theory for diffusion-limited reactions (Journal of Colloid Science, 1949, 4, 425–437; Industrial & Engineering Chemistry, 1949, 41, 2551–2553). Stay tuned and, if you are interested, let's discuss it!

Troubleshooting

Can't install overreact: `pip: command not found` or similar

You may need to install pip on your system.

💡 The pip developers have provided an excellent installation guide for you.

Can't run overreact: `overreact: command not found` or similar

If you get this error, two things could be happening:

1️⃣ You haven't properly installed the package.

To fix this first problem, take a look at a previous section. If you're running a Unix, you can check if the package is installed by running pip list | grep overreact:

$ pip list | grep overreact
overreact 1.1.0

Alternatively, you can try to import the package directly from Python:

$ python
Python 3.9.7 (default, Sep 10 2021, 14:59:43)
[GCC 11.2.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>> import overreact
>>> overreact.__version__
'1.1.0'

2️⃣ You are missing the `overreact` command in your `PATH`.

To fix this, you have to add the pip executable directory (i.e. the place where pip puts executables during installation) to your PATH. For example, if you installed overreact using pip install overreact as indicated above, the overreact executable will be inside ~/.local/bin.

This can be solved by adding the following line to your ~/.bashrc file (or ~/.zshrc if you use zsh):

export PATH="$HOME/.local/bin:$PATH"

💡 Read more about PATH on the Unix & Linux Stack Exchange.

overreact documentation