saoovqe 0.1.4

SA-OO-VQE method implemented via Qiskit library

SA-OO-VQE

SA-OO-VQE method implemented via Qiskit library.

The purpose of this README is only to get you going quickly. If you need more examples and in-depth explanations in the form of both user and programmer documentation, have a look at our official documentation website sa-oo-vqe-qiskit.rtfd.io.

Installation from PyPi

First of all, install Psi4, pandoc and pip packages, if you haven't already. With these available, all the other dependencies will be taken care of by pip.

Now you can either use pip to install SA-OO-VQE from PyPi like

$ python3 -m pip install saoovqe

Manual installation

If you don't want to, or you can't use pip for installation of SA-OO-VQE, you can do it also manually.

Cloning the repository

$ git clone [e-mail]:MartinBeseda/sa-oo-vqe-qiskit.git

Installation via Conda

$ conda env create -f environment.yml
$ conda init bash
$ source ~/.bashrc
$ conda activate saoovqe-env
$ python3 -m pip install .

Installation without Conda

In this case, you need to install Psi4, pandoc and pip manually, if you haven't already. Subsequently, you'll take care of the remaining dependencies via the following command.

$ python3 -m pip install qiskit>=0.43.0 qiskit-nature>=0.6.2 "numpy>=1.22.0, <1.24.0" deprecated>=1.2.14 mendeleev>=0.13.1 scipy>=1.10.1 sympy>=1.11.1 setuptools>=67.8.0 lxml>=4.9.2 nlopt ipython jupyter pygments scikit-learn>=1.2.2 icecream>=2.1.3 pytest>=7.3.1 --upgrade

And now the only remaining thing is to go into a SA-OO-VQE root folder and installing the module itself.

$ python3 -m pip install .

Testing the installation

That's all! Now you should be able to test your SA-OO-VQE like this.

$ python3

>>> import saoovqe
>>> saoovqe.__version__