Installation

The recommended way to install the ec-tools package is to use a separate python environment. There are several ways to setup an envirornment. Since we are using conda/mamba to manage the environments we will limit the explanation to this approach here. After installing mambaforge (see https://mamba.readthedocs.io/en/latest/index.html) a conda environment named ec-tools can be created by:

mamba create -c conda-forge -n ec-tools python=3.11 pip numba pythran

The numba and pythran are installed to allow the speedup of computationally intensive operations, such as semi integration. However, ec-tools runs also without them.

ec-tool can be installed in the new created environment by:

mamba activate ec-tools
pip install git+https://github.com/echemdb/ec-tools

This command downloads and installs ec-tools (from github) and its dependencies into your local Python installation.

If the above command fails because you do not have permission to modify your Python installation, you can install the ec-tools into your user account:

pip install --user git+https://github.com/echemdb/ec-tools

Install for development

If you want to work on the ec-tools itself, get a copy of the latest version of the ec-tools:

git clone https://github.com/echemdb/ec-tools.git

Create the development environment from the provided environment.yml:

cd ec-tools
mamba create -f environment.yml

Install ec-tools in editable mode editable:

mamba activate ec-tools-dev
pip install -e .

Any changes you make to the files in your local copy of the ec-tools should now be available in your next Python session.

Testing

pytest --doctest-modules ec_tools

Documentation

While working on the documentation it is sometimes convenient to have hot reload the documentation in the browser on change, which can be enabled by using sphinx-autobuild.

sphinx-autobuild doc doc/generated/html --watch "ec_tools/*"

Open http://127.0.0.1:8000 in the browser

We would love to see your contribution to ec-tools.