gbasis
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
Science Score: 36.0%
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
○.zenodo.json file
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✓DOI references
Found 2 DOI reference(s) in README -
○Academic publication links
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✓Committers with academic emails
1 of 17 committers (5.9%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (17.2%) to scientific vocabulary
Keywords from Contributors
Repository
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
Basic Info
- Host: GitHub
- Owner: theochem
- License: lgpl-3.0
- Language: Jupyter Notebook
- Default Branch: master
- Homepage: http://gbasis.qcdevs.org/
- Size: 12.9 MB
Statistics
- Stars: 51
- Watchers: 13
- Forks: 27
- Open Issues: 25
- Releases: 3
Metadata Files
README.md
GBasis
About
gbasis is a pure-Python package for analytical integration and evaluation of Gaussian-type orbitals
and their related quantities. The goal is to build a set of tools for the quantum chemistry community
that are easily accessible and extendable to facilitate future scientific works.
Since basis set manipulation is often slow, quantum chemistry packages in Python often interface to
a lower-level language, such as C++ and Fortran, resulting in a complicated build process and limited
distribution. The hope is that gbasis can fill in this gap without a significant difference in performance.
See the gbasis website for more information, tutorials and examples,
and API documentation.
Citation
Please use the following citation in any publication using gbasis library:
"GBasis: A Python Library for Evaluating Functions, Functionals, and Integrals Expressed with Gaussian Basis Functions.\", T. D. Kim, L. Pujal, M. Richer, M. van Zyl, M. Martínez-González, A. Tehrani, V. Chuiko, G. Sánchez-Díaz, W. Sanchez, W. Adams, X. Huang, B. D. Kelly, E. Vöhringer-Martinez, T. Verstraelen, F. Heidar-Zadeh, and P. W. Ayers, J. Chem. Phys. 161, 042503 (2024).
Installation
To install the latest release of qc-gbasis, run as follows:
bash
python -m pip install qc-gbasis
See https://gbasis.qcdevs.org/installation.html for full details.
Contributing
We welcome contributions of all kinds, such as new features, improvements, bug fixes, and documentation clarifications. Please read our Contributor Guide and Code of Conduct for more details.
Feature List (Partial)
This is a partial list of the features that are supported in gbasis:
Importing basis set
- from Gaussian94 basis set file (
gbasis.parsers.parse_gbs) - from NWChem basis set file (
gbasis.parsers.parse_nwchem) - from
iodata(gbasis.wrappers.from_iodata) - from
pyscf(gbasis.wrappers.from_pyscf)
Evaluations
- of basis sets (
gbasis.eval.evaluate_basis) - of arbitrary derivative of basis sets (
gbasis.eval_deriv.evaluate_deriv_basis) - of density (
gbasis.density.evaluate_density) - of arbitrary derivative of density (
gbasis.density.evaluate_deriv_density) - of gradient of density (
gbasis.density.evaluate_density_gradient) - of Laplacian of density (
gbasis.density.evaluate_density_laplacian) - of Hessian of density (
gbasis.density.evaluate_density_hessian) - of stress tensor (
gbasis.stress_tensor.evaluate_stress_tensor) - of Ehrenfest force (
gbasis.stress_tensor.evaluate_ehrenfest_force) - of Ehrenfest Hessian (
gbasis.stress_tensor.evaluate_ehrenfest_hessian) - of positive-definite kinetic energy (
gbasis.density.evaluate_posdef_kinetic_energy_density) - of general form of the kinetic energy (
gbasis.density.evaluate_general_kinetic_energy_density) - of electrostatic potential (
gbasis.electrostatic_potential.electrostatic_potential)
Integrals
- overlap integrals of a basis set (
gbasis.overlap.overlap_integral) - overlap integrals between two basis sets (
gbasis.overlap_asymm.overlap_integral_asymmetric) - arbitrary multipole moment integral (
gbasis.moment.moment_integral) - kinetic energy integral (
gbasis.kinetic_energy.kinetic_energy.integral) - momentum integral (
gbasis.momentum.momentum_integral) - angular momentum integral (
gbasis.angular_momentum.angular_momentum_integral) - point charge interaction integral (
gbasis.point_charge.point_charge_integral) - nuclear-electron attraction integral (
gbasis.point_charge.point_charge_integral) - electron-electron repulsion integral (
gbasis.electron_repulsion.electron_repulsion_integral)
Owner
- Name: Theochem
- Login: theochem
- Kind: organization
- Website: https://qcdevs.org/
- Repositories: 35
- Profile: https://github.com/theochem
QC-Devs: A community devoted to developing sustainable software for quantum chemistry, physics, and the computational sciences.
GitHub Events
Total
- Issues event: 5
- Watch event: 11
- Issue comment event: 45
- Push event: 2
- Pull request event: 2
- Pull request review comment event: 2
- Pull request review event: 9
- Fork event: 4
Last Year
- Issues event: 5
- Watch event: 11
- Issue comment event: 45
- Push event: 2
- Pull request event: 2
- Pull request review comment event: 2
- Pull request review event: 9
- Fork event: 4
Committers
Last synced: about 1 year ago
Top Committers
| Name | Commits | |
|---|---|---|
| Taewon D. Kim | k****3@m****a | 260 |
| Farnaz Heidar-Zadeh | f****m@y****m | 35 |
| William Adams | w****s@g****m | 27 |
| leila-pujal | l****6@h****m | 27 |
| maximilianvz | m****l@g****m | 20 |
| Ali-Tehrani | a****4@g****m | 18 |
| = | v****o@g****m | 17 |
| Toon Verstraelen | t****n@U****e | 13 |
| Marco Martínez González | m****0@g****m | 10 |
| Michelle Richer | m****3@g****m | 8 |
| Gabriela Sanchez-Diaz | g****1@g****m | 7 |
| Xiaomin Huang | h****n@g****m | 6 |
| Fanwang Meng | f****8@g****m | 5 |
| pre-commit-ci[bot] | 6****] | 5 |
| Paul W. Ayers | 1****s | 3 |
| Braden | 5****y | 2 |
| Ayush Rai | a****0@i****n | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 10 months ago
All Time
- Total issues: 59
- Total pull requests: 121
- Average time to close issues: about 1 year
- Average time to close pull requests: 3 months
- Total issue authors: 19
- Total pull request authors: 19
- Average comments per issue: 4.05
- Average comments per pull request: 2.5
- Merged pull requests: 99
- Bot issues: 0
- Bot pull requests: 1
Past Year
- Issues: 4
- Pull requests: 8
- Average time to close issues: N/A
- Average time to close pull requests: 5 days
- Issue authors: 2
- Pull request authors: 2
- Average comments per issue: 5.0
- Average comments per pull request: 0.38
- Merged pull requests: 6
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- FarnazH (13)
- PaulWAyers (9)
- leila-pujal (7)
- kimt33 (5)
- wilhadams (4)
- tovrstra (3)
- Ali-Tehrani (3)
- marco-2023 (2)
- 3laaHisham (2)
- VHchavez (2)
- msricher (2)
- alexm-gc (1)
- yingxingcheng (1)
- thomaspigeon (1)
- sanchezw17 (1)
Pull Request Authors
- kimt33 (54)
- msricher (17)
- leila-pujal (16)
- FanwangM (12)
- maximilianvz (11)
- FarnazH (9)
- RichRick1 (8)
- tovrstra (6)
- BradenDKelly (6)
- Ali-Tehrani (5)
- wilhadams (5)
- marco-2023 (4)
- gabrielasd (3)
- ohzde (2)
- pre-commit-ci[bot] (2)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 2
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Total downloads:
- pypi 216 last-month
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Total dependent packages: 0
(may contain duplicates) -
Total dependent repositories: 1
(may contain duplicates) - Total versions: 6
- Total maintainers: 1
pypi.org: gbasis
- Homepage: https://github.com/theochem/gbasis
- Documentation: https://gbasis.readthedocs.io/
- License: GNU General Public License v3 or later (GPLv3+)
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Latest release: 0.1.4
published over 8 years ago
Rankings
Maintainers (1)
pypi.org: qc-gbasis
A module for evaluating, differentiating, and integrating Gaussian functions.
- Documentation: https://gbasis.qcdevs.org
- License: GPL-3.0-or-later
-
Latest release: 0.1.0
published almost 2 years ago
Rankings
Maintainers (1)
Dependencies
- numpy >=1.10