We recommend using micromamba to manage Python environments and install Meeko. Other similar package managers also work, like mamba, conda, or miniconda. We prefer micromamba because it uses conda-forge as its default channel. If you use other package managers, please use the -c conda-forge option.

To get micromamba, visit https://mamba.readthedocs.io/en/latest/

From conda-forge

Please note that Apple M1 chips are not supported by some of CosolvKit’s dependencies. we recommend macOS users of Apple Silicon install the x86_64 version of MiniForge and run CosolvKit through Rosetta.

micromamba install cosolvkit

From PyPI

Please note that CosolvKit requires Python >=3.10.

pip install cosolvkit

If using conda, micromamba, or similar, pip installs the package in the active environment. This installation doesn’t take care of dependencies too since some of them would take too long to be resolved in the conda envinroment. To install cosolvkit dependencies:

micromamba create -n cosolvkit --file environment.yml
micromamba activate cosolvkit

From source code

git clone git@github.com:forlilab/cosolvkit.git
cd cosolvkit
micromamba create -n cosolvkit --file environment.yml
micromamba activate cosolvkit
pip install .

If you wish to make the code for CosolvKit editable without having to re-run pip install ., instead use

pip install --editable .

Test installation

import cosolvkit
from cosolvkit.cosolvent_system import CosolventSystem