QuantNBody
QuantNBody: a Python package for quantum chemistry and physics to build and manipulate many-body operators and wave functions. - Published in JOSS (2022)
Science Score: 93.0%
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Published in Journal of Open Source Software
Scientific Fields
Repository
QuantNBody : a python package for quantum chemistry/physics to manipulate many-body operators and wave functions.
Basic Info
Statistics
- Stars: 13
- Watchers: 1
- Forks: 4
- Open Issues: 1
- Releases: 2
Metadata Files
README.md
](https://quantnbody.readthedocs.io/en/latest/)
QuantNBody : a python package for quantum chemistry/physics to manipulate many-body operators and wave functions.
](https://quantnbody.readthedocs.io/en/latest/)
QuantNBody is a python package facilitating the implementation and manipulation of quantum many-body systems composed of fermions or bosons. It provides a quick and easy way to build many-body operators and wavefunctions and get access (in a few python lines) to quantities/objects of interest for theoretical research and method developments. This tool can be also of a great help for pedagogical purpose and to help illustrate numerical methods for fermionic or bosonic systems.
We provide below a non-exhaustive list of the various possibilities offered by the package:
- Visualizing the structure of any wavefunction in a given many-body basis (for fermionic and bosonic systems)
- Building 1-body, 2-body (...) reduced density matrices (for fermionic and bosonic systems)
- Building Spin operators $S^2$, $SZ$, $S+$ expressed in a many-body basis (for fermionic system)
- Building model Hamiltonians e.g. Bose-Hubbard, Fermi-Hubbard ( parameters given by the user )
- Building molecular ab initio Hamiltonians (needs psi4 to provide the electronic integrals)
- ...
To illustrate how to use this package, several example codes and tutorials have been implemented to help the new users (see the ''Tutorials'' folder). Particularly, we show how to employ the tools already implemented to develop and implement famous many-body methods such as : - FCI : Full Configuration Interaction (for bosonic and fermionic systems) - CAS-CI : Complete Active Space CI (for fermionic systems) - SA-CASSCF : State-Averaged CAS Self-Consistent Field with orbital optimization (for fermionic systems) - ...
## Installing the package (in development mode) To install the latest version of QuantNBody in a quick and easy way:
git clone https://github.com/SYalouz/QuantNBody.git
cd QuantNBody
python -m pip install -e .
Note that you'll need to install the Psi4 package before installing QuantNBody. For this we redirect the user to the following link:
- Psi4 installations : Using conda, see also the following link
Once the package is fully installed, you can run some tests to check if everything was correctly done. For this, go the the testing folder and run the following line in your terminal:
python TESTS.py
## Tutorials
Different examples and tutorials are furnished in the Tutorials repository under the form of Jupyter notebooks or python scripts.
## How to contribute
We'd love to accept your contributions and patches to QuantNBody. There are a few small guidelines you need to follow.
All submissions require review. We use GitHub pull requests for this purpose. Consult GitHub Help for more information on using pull requests. Furthermore, please make sure your new code comes with documentation.
## Support
If you are having issues, please let us know by posting the issue on our Github issue tracker.
How to cite
When using QuantNBody for research projects, please cite our reference paper :
Yalouz et al., (2022). QuantNBody: a Python package for quantum chemistry and physics to build and manipulate many-body operators and wave functions.. Journal of Open Source Software, 7(80), 4759, https://doi.org/10.21105/joss.04759
We are happy to include future contributors as authors on later releases.
Owner
- Name: Saad Yalouz
- Login: SYalouz
- Kind: user
- Website: https://www.saad-yalouz.com/
- Repositories: 9
- Profile: https://github.com/SYalouz
I am a quantum physicist/chemist with an expertise in quantum computing, quantum many-body systems and open quantum system theory.
JOSS Publication
QuantNBody: a Python package for quantum chemistry and physics to build and manipulate many-body operators and wave functions.
Authors
Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France
Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France
Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France
Editor
Jarvist Moore Frost
Tags
quantum physics and chemistry quantum many-body systems exact diagonalizationGitHub Events
Total
- Watch event: 3
- Push event: 2
- Pull request event: 1
- Create event: 1
Last Year
- Watch event: 3
- Push event: 2
- Pull request event: 1
- Create event: 1
Committers
Last synced: 7 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Saad Yalouz | 5****z | 399 |
| zenbook | m****1@g****m | 157 |
| guillaume rouaut | r****t@u****r | 6 |
| EvenChiari | c****n@g****m | 5 |
| Pablo-R0 | p****o@o****r | 3 |
| Lucie Pepe | l****e@M****l | 3 |
| saadyalouz | 5****z | 2 |
| Kyle Niemeyer | k****r@f****m | 2 |
| Quentin Marecat | q****t@g****m | 1 |
| Lucie Pepe | l****e@d****r | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 5
- Total pull requests: 16
- Average time to close issues: 30 days
- Average time to close pull requests: 11 days
- Total issue authors: 2
- Total pull request authors: 5
- Average comments per issue: 2.0
- Average comments per pull request: 0.0
- Merged pull requests: 14
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 9
- Average time to close issues: N/A
- Average time to close pull requests: about 13 hours
- Issue authors: 0
- Pull request authors: 3
- Average comments per issue: 0
- Average comments per pull request: 0.0
- Merged pull requests: 7
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- wcwitt (4)
- sangkookchoi (1)
Pull Request Authors
- grouaut (10)
- EvenChiari (8)
- Pablo-R0 (8)
- Quentin-Marecat (1)
- kyleniemeyer (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
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Total downloads:
- pypi 31 last-month
- Total dependent packages: 0
- Total dependent repositories: 1
- Total versions: 5
- Total maintainers: 2
pypi.org: quantnbody
A python package for quantum chemistry/physics to manipulate many-body operators and wave functions.
- Homepage: https://github.com/SYalouz/QuantNBody
- Documentation: https://quantnbody.readthedocs.io/
- License: Apache Software License
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Latest release: 1.1.2
published over 3 years ago
Rankings
Maintainers (2)
Dependencies
- numba *
- numpy *
- scipy *
- ipython *
- nbsphinx *
- numba *
- numpy *
- readthedocs-sphinx-ext *
- scipy *
- sphinx *
- sphinxemoji *