Installation instructions

Once a local copy of the qc2 repository has been obtained, qc2 can be installed via pip.

Note

Before installation, you may want to create a local conda environment to accommodate all qc2 dependencies. To do so, follow the steps:

conda create -n qc2 python=3.11 # python version optional
conda activate qc2

To install qc2 in an editable/develop mode:

cd qc2
python3 -m pip install -e .

In its current version, qc2 is compatible with both Qiskit Nature and Pennylane. However, the latter is an optional dependency. To install Pennylane alongside qc2 and perform all built-in Pennylane-based automatic testings, follow these steps:

cd qc2
python3 -m pip install -e .[pennylane]

Note

If you are using Mac zsh shell, use instead:

cd qc2
python3 -m pip install -e ".[pennylane]"

If you want to test your installation and run qc2’s suite of automatic testings, run pytest while in the main qc2 directory, e.g.,

pytest -v

Another option, particularly suitable for those interested in contributing to qc2, is to include the dev option in your installation, as follows:

cd qc2
python3 -m pip install -e .[pennylane,dev]

This will install a set of additional packages such as isort and sphinx, enabling users to contribute to the project following best practices.

Note on ASE calculators

The automatic testing by pytest attempts to run tests for all supported quantum chemistry programs via their corresponding qc2-ASE calculators. These tests will of course only run if you have preinstalled these qchem codes on your local machine/workstation; please consult the documentation of each supported quantum chemistry program for the best install procedure.

Examples on how to use all supported qc2-ASE calculators and quantum computing libraries are provided in the examples directory.