Data

Tools

Indexes

Applications

Experiments

Open Source Science

SpinVibe: Simulating spin-phonon coupling for molecular qubits

SpinVibe: Simulating spin-phonon coupling for molecular qubits - Published in JOSS (2026)

https://github.com/victorchanglee/spinvibe

Science Score: 87.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ○
    codemeta.json file
  • ○
    .zenodo.json file
  • ✓
    DOI references
    Found 4 DOI reference(s) in README and JOSS metadata
  • ✓
    Academic publication links
    Links to: joss.theoj.org, zenodo.org
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ✓
    JOSS paper metadata
    Published in Journal of Open Source Software
Last synced: 7 days ago · JSON representation

Repository

Basic Info
Statistics
  • Stars: 0
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 2
Created over 1 year ago · Last pushed about 2 months ago
Metadata Files
Readme License

README.md

status GitHub release Documentation DOI

SpinVibe

SpinVibe is a Python package for simulating spin-phonon coupling and calculating $T1$ of molecular qubits in a crystal lattice from first-principles calculations. This is achieved by connecting periodic lattice dynamics and molecular electronic structure calculations. In addition, SpinVibe enables the parametric analysis of $T1$ under different factors, including temperature, crystal/molecule orientation and applied magnetic fields. The code is written in Python3 and is MPI-parallelized over phonon modes and $q$-points using mpi4py.

Please take a look at the Documentation

spinvibe

Inputs

  • Solid-state phonons and eigenvectors
  • Molecular Spin-Hamiltonian parameters (e.g. g-factor, zero-field splitting tensor)
  • Parameters: Temperature, Polarization, external magnetic field, etc.

Output

  • Time evolution of the spin density and magnetization
  • Spin-phonon relaxation time (T1)

Requirements

The code was written using the following Python Libraries:

  • python 3.9.21
  • numpy 1.26.4
  • scipy 1.13.1
  • h5py 3.12.1
  • mpi4py 4.0.2 (optional for MPI parallelization)

SpinVibe Installation Guide

Step 1: Download Source Code

Download SpinVibe source code using the command:

bash git clone https://github.com/victorchanglee/SpinVibe.git

Step 2: Navigate to Root Directory

bash cd SpinVibe

Step 3: Installation

Install the code with the command:

bash pip install -e .

Optionally, the code is parallelize over MPI using the mpi4py library. If MPI parallelization is available you can use

bash pip install -e ".[mpi]"

Once the installation is succesful, you can test it using the files provided in the test directory.

Example

An example is included in the test directory. To run the example just run

bash spinvibe input.json

The expected output for a serial run is in test.out.

Additionally, a Jupyter Notebook Ttutorial is included inside the test directory.

Contributing and Support

Please use the Issue Tracker to report bugs or request new features.
Contributions are also welcome! Please use the Pull Request and Fork workflow to contribute.

Contact

Feel free to reach out at victor.changlee@northwestern.edu or jrondinelli@northwestern.edu

Owner

  • Name: Victor Chang Lee
  • Login: victorchanglee
  • Kind: user

JOSS Publication

SpinVibe: Simulating spin-phonon coupling for molecular qubits
Published
June 11, 2026
DOI
Volume 11, Issue 122, Page 9538
Authors
Victor Chang Lee ORCID
Department of Materials Science and Engineering, Northwestern University, United States
James M. Rondinelli ORCID
Department of Materials Science and Engineering, Northwestern University, United States
Editor
Rocco Meli ORCID
Tags
Condensed matter physics First principles calculations
View PDF Review Thread Software Archive

GitHub Events

Total
  • Pull request event: 1
  • Issues event: 3
  • Issue comment event: 2
  • Push event: 154
Last Year
  • Pull request event: 1
  • Issues event: 3
  • Issue comment event: 2
  • Push event: 154

Issues and Pull Requests

Last synced: about 2 months ago

All Time
  • Total issues: 0
  • Total pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Total issue authors: 0
  • Total pull request authors: 0
  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 0
  • Pull request authors: 0
  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
Pull Request Authors
Top Labels
Issue Labels
Pull Request Labels

Dependencies

.github/workflows/draft-pdf.yml actions
  • actions/checkout v4 composite
  • actions/upload-artifact v4 composite
  • openjournals/openjournals-draft-action master composite
pyproject.toml pypi
  • h5py ==3.12.1
  • numpy ==1.26.4
  • scipy ==1.13.1
setup.py pypi
  • h5py ==3.12.1
  • numpy ==1.26.4
  • scipy ==1.13.1