https://github.com/boothgroup/vayesta
A Python package for wave function-based quantum embedding
Science Score: 49.0%
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○CITATION.cff file
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✓codemeta.json file
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✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 2 DOI reference(s) in README -
✓Academic publication links
Links to: arxiv.org, aps.org -
○Academic email domains
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○Scientific vocabulary similarity
Low similarity (9.1%) to scientific vocabulary
Repository
A Python package for wave function-based quantum embedding
Basic Info
Statistics
- Stars: 34
- Watchers: 7
- Forks: 7
- Open Issues: 21
- Releases: 2
Metadata Files
README.md
Vayesta
Vayesta is a Python package for performing correlated wave function-based quantum embedding in ab initio molecules and solids, as well as lattice models.
Installation
To install, clone the repository
git clone https://github.com/BoothGroup/Vayesta.git
Install the package using pip from the top-level directory, which requires CMake
python -m pip install . --user
To perform DMET calculations, leverage MPI parallelism, and to use ebcc solvers, optional dependencies must be installed. See the documentation for details.
Quickstart
Examples of how to use Vayesta can be found in the vayesta/examples directory
and a quickstart guide can be found in the documentation.
Authors
M. Nusspickel, O. J. Backhouse, B. Ibrahim, A. Santana-Bonilla, C. J. C. Scott, G. H. Booth
Citing Vayesta
The following papers should be cited in publications which make use of Vayesta:
Max Nusspickel, Basil Ibrahim and George H. Booth, arXiv:2210.14561 (2023).
Max Nusspickel and George H. Booth, Phys. Rev. X 12, 011046 (2022).
Publication which utilize Extended Density-matrix Embedding Theory (EDMET) should also cite:
Charles J. C. Scott and George H. Booth, Phys. Rev. B 104, 245114 (2021).
Owner
- Name: BoothGroup
- Login: BoothGroup
- Kind: organization
- Repositories: 6
- Profile: https://github.com/BoothGroup
GitHub Events
Total
- Issues event: 8
- Watch event: 3
- Delete event: 3
- Issue comment event: 21
- Push event: 77
- Pull request review comment event: 4
- Pull request review event: 4
- Pull request event: 15
- Fork event: 1
- Create event: 10
Last Year
- Issues event: 8
- Watch event: 3
- Delete event: 3
- Issue comment event: 21
- Push event: 77
- Pull request review comment event: 4
- Pull request review event: 4
- Pull request event: 15
- Fork event: 1
- Create event: 10
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 26
- Total pull requests: 77
- Average time to close issues: 2 months
- Average time to close pull requests: 26 days
- Total issue authors: 8
- Total pull request authors: 6
- Average comments per issue: 3.12
- Average comments per pull request: 2.35
- Merged pull requests: 63
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 5
- Pull requests: 15
- Average time to close issues: about 2 months
- Average time to close pull requests: 26 days
- Issue authors: 3
- Pull request authors: 2
- Average comments per issue: 2.6
- Average comments per pull request: 0.8
- Merged pull requests: 11
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- efertitta (8)
- cjcscott (6)
- obackhouse (4)
- maxnus (3)
- Connorpl (2)
- abhishekkhedkar09 (1)
- akhilshajan (1)
- maxbortone (1)
Pull Request Authors
- basilib (43)
- maxnus (14)
- obackhouse (12)
- abhishekkhedkar09 (11)
- cjcscott (10)
- maxbortone (5)
Top Labels
Issue Labels
Pull Request Labels
Dependencies
- cvxpy >=1.1
- h5py >=2.7
- numpy >=1.19.0
- pyscf *
- scipy >=1.1.0
- wheel *
- actions/checkout v2 composite
- actions/setup-python v2 composite
- codecov/codecov-action v3 composite
- peaceiris/actions-gh-pages v3 composite
- cvxpy >=1.1
- h5py >=2.7
- numpy >=1.19.0
- pyscf @ git+https://github.com/pyscf/pyscf@e90d8342e29446365f8570682af4a65fe16be27c
- scipy >=1.1.0,<=1.10.0