SA-OO-VQE method implemented via Qiskit library
Project description
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 git@gitlab.com:MartinBeseda/sa-oo-vqe-qiskit.git
Installation via Conda
$ cd sa-oo-vqe-qiskit
$ conda env create -f environment.yml
$ 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==1.1.0 qiskit-nature>=0.7.0 numpy>=1.26.4 deprecated>=1.2.14 mendeleev>=0.13.1 scipy>=1.10.1 sympy>=1.11.1 setuptools>=67.8.0 lxml>=4.9.2 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.
$ cd sa-oo-vqe-qiskit
$ python3 -m pip install .
Testing the installation
That's all! Now you should be able to test your SA-OO-VQE installation.
If you want to be sure about all its abilities, you can run all the automated tests like
python3 -m pytest tests
but it can take quite a long time. If you want to test just the few basic use cases (~45s), try running the following command.
python3 -m pytest tests/test_vqe_optimization.py::TestSAOOVQE::test_get_energy tests/test_vqe_optimization.py::TestSAOOVQE::test_eval_eng_gradient tests/test_vqe_optimization.py::TestSAOOVQE::test_eval_nac
And when the test are successfully done, you can finally try importing your package and checking the version.
$ python3
>>> import saoovqe
>>> saoovqe.__version__
Bug reporting
If you encounter any bug, you can report it with Bug
tag using an Issue tracker in this repository.
Asking for support
Is there anything we can help you with and you didn't find it in the documentation? Are you unsure, if some weird behavior is a bug or not? Ask us using our Issue tracker with a Question
tag.
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