Zinq
Features · Citation · Docs
Lightweight Zig framework for electronic structure theory, quantum chemistry, and mathematical algorithms. Written from scratch, it favors simple design while relying on efficient algorithms.
Features
Zinq provides tools for both time-independent and time-dependent quantum mechanical simulations.
Time-Independent Quantum Mechanics
-
Integrals over Gaussian Basis Functions
Compute 1- and 2-electron integrals, dipole moments, and geometric derivative integrals. -
Hartree–Fock Methods
Perform restricted or generalized Hartree–Fock calculations with DIIS acceleration. -
Density Functional Theory
Evaluate Kohn–Sham DFT using LDA, GGA, and meta-GGA functionals on molecular grids. -
Post-Hartree–Fock Methods
Perform arbitrary-order Møller–Plesset perturbation theory and arbitrary-excitation CI. -
Nuclear Derivatives & Vibrational Analysis
Compute analytic or numerical Hessians, harmonic vibrational frequencies, and normal modes. -
Molecular Geometry Optimization
Optimize molecular structures using BFGS quasi-Newton and steepest descent algorithms. -
Population Analysis & Properties
Calculate Mulliken, Löwdin, Mayer, and Wiberg populations, dipole moments, and polarizabilities.
Time-Dependent Quantum Mechanics
-
Quantum Wavepacket Dynamics
Simulate multidimensional wavepacket dynamics using split-operator FFT propagation. -
Trajectory Surface Hopping
Run nonadiabatic dynamics using fewest switches (FSSH) and Landau–Zener algorithms. -
Ehrenfest Dynamics
Perform mean-field nonadiabatic simulations with continuous electronic-nuclear coupling. -
Classical Molecular Dynamics
Propagate trajectories with thermostats and sample Maxwell–Boltzmann or ab initio Wigner ensembles.
Citation
If you use Zinq in your research, please cite the project on Zenodo using the following general BibTeX entry. If you are referring to a specific version, please visit the Zenodo page and download the corresponding citation there.
@software{ZinqJira2026,
author = {Tomáš Jíra},
title = {tjira/zinq},
year = 2026,
publisher = {Zenodo},
doi = {10.5281/zenodo.18386143},
url = {https://doi.org/10.5281/zenodo.18386143},
}
License
This project is licensed under the MIT License. See LICENSE for details.
1 maintainer
Metadata
1 maintainer
Release files for zinq 0.12.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distributions (wheels)
| File | Reset | |||
|---|---|---|---|---|
| zinq-0.12.0-py3-none-win_arm64.whl | Python 3 | none | Windows ARM64 | Details |
| zinq-0.12.0-py3-none-win_amd64.whl | Python 3 | none | Windows x86-64 | Details |
| zinq-0.12.0-py3-none-manylinux_2_17_x86_64.whl | Python 3 | none | Linux glibc 2.17+ x86-64 | Details |
| zinq-0.12.0-py3-none-manylinux_2_17_aarch64.whl | Python 3 | none | Linux glibc 2.17+ ARM64 | Details |
| zinq-0.12.0-py3-none-macosx_11_0_x86_64.whl | Python 3 | none | macOS 11.0+ x86-64 | Details |
| zinq-0.12.0-py3-none-macosx_11_0_arm64.whl | Python 3 | none | macOS 11.0+ ARM64 | Details |
Total release size: 201.0 MB
Release files / zinq-0.12.0-py3-none-win_arm64.whl
| Download URL | zinq-0.12.0-py3-none-win_arm64.whl |
|---|---|
| Size | 23.3 MB |
| Tags | Python 3 Windows ARM64 |
|
SHA-256 checksum How to use checksums |
5b4f1667cb1d104e5cb4413b7132221c77fafd6205f036f143227c4590bcc9cf
|
|
BLAKE2b-256 checksum How to use checksums |
52ee4a0a47bfad98f8fbacecd1dc37f7116622d753b8bc4a99f4f0112479e851
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 16, 2026.
Transparency logRelease files / zinq-0.12.0-py3-none-win_amd64.whl
| Download URL | zinq-0.12.0-py3-none-win_amd64.whl |
|---|---|
| Size | 24.8 MB |
| Tags | Python 3 Windows x86-64 |
|
SHA-256 checksum How to use checksums |
83e738e3bbd0d306380eb615abf07f405352632d1a43aebb4a4070adce46467d
|
|
BLAKE2b-256 checksum How to use checksums |
d36ac6e073655fb4db1c381b5c65246b13bf71d23294ea9092c012279e1fad7c
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 16, 2026.
Transparency logRelease files / zinq-0.12.0-py3-none-manylinux_2_17_x86_64.whl
| Download URL | zinq-0.12.0-py3-none-manylinux_2_17_x86_64.whl |
|---|---|
| Size | 70.9 MB |
| Tags | Linux glibc 2.17+ x86-64 Python 3 |
|
SHA-256 checksum How to use checksums |
35b1726d22b8e466f44643645829188d6fdefc320c2b39858ab0e1d1210c1b7c
|
|
BLAKE2b-256 checksum How to use checksums |
12de7f5138a4fac7bc716849d91adda7c031475fac34addde5aef6053edd587e
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 16, 2026.
Transparency logRelease files / zinq-0.12.0-py3-none-manylinux_2_17_aarch64.whl
| Download URL | zinq-0.12.0-py3-none-manylinux_2_17_aarch64.whl |
|---|---|
| Size | 33.6 MB |
| Tags | Linux glibc 2.17+ ARM64 Python 3 |
|
SHA-256 checksum How to use checksums |
a1934cf5542271ec76cd62fbe0e3ab475fcf9ad63cb6b0c16a5f8a5b164dcf47
|
|
BLAKE2b-256 checksum How to use checksums |
5d4088d5795082daea589c822a464d0582076c056f52bf6193791956a7762fce
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 16, 2026.
Transparency logRelease files / zinq-0.12.0-py3-none-macosx_11_0_x86_64.whl
| Download URL | zinq-0.12.0-py3-none-macosx_11_0_x86_64.whl |
|---|---|
| Size | 24.8 MB |
| Tags | Python 3 macOS 11.0+ x86-64 |
|
SHA-256 checksum How to use checksums |
8236430de77547660341b9fbe98e1bc4d602b93ee4d075ca8d01617928070e1a
|
|
BLAKE2b-256 checksum How to use checksums |
f7fb6d83dd637551bf6fb5c0a59b92a726909cdd26a88858553a5f4f245df381
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 16, 2026.
Transparency logRelease files / zinq-0.12.0-py3-none-macosx_11_0_arm64.whl
| Download URL | zinq-0.12.0-py3-none-macosx_11_0_arm64.whl |
|---|---|
| Size | 23.5 MB |
| Tags | Python 3 macOS 11.0+ ARM64 |
|
SHA-256 checksum How to use checksums |
427142c7eae38eb6f292a9c7cee57275c75af6f536cfe8a01d46f739c0f81993
|
|
BLAKE2b-256 checksum How to use checksums |
e8b3402593fee16c07903b0bd5745d40cc81ce49325f30a056c2f922ed8cbca8
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 16, 2026.
Transparency log
