Installation

Stable release

Use one of the following to install thermoextrap:

conda install -c conda-forge thermoextrap

or

pip install thermoextrap

Additional dependencies

To utilize the full potential of thermoextrap, additional dependencies are needed. This can be done via pip by using:

pip install thermoextrap[all]

If using conda, then you’ll have to manually install some dependencies. For example, you can run:

conda install bottleneck dask "pymbar>=4.0"

At this time, it is recommended to install the Gaussian Process Regression (GPR) dependencies via pip, as the conda-forge recipes are slightly out of date:

pip install tensorflow tensorflow-probability "gpflow>=2.6.0"

Building [cmomy] library

thermoextrap makes extensive use of the [cmomy] library. If using thermoextrapin parallel, you should either first compile cached numba code with

python -m cmomy.compile

Or run your command with the environment variable CMOMY_NUMBA_CACHE set to false

CMOMY_NUMBA_CACHE=false python ....

Installing from source

The repo is setup to use uv to create a development environment. Use the following:

uv sync

This environment will include all additional dependencies mentioned above.

Alternatively, you can install the (locked) development dependencies using:

pip install requirements/lock/dev.txt

It is not recommended to install the development dependencies with conda.

From sources

See Contributing for details on installing from source.