Data

Tools

Indexes

Applications

Experiments

Open Source Science

J2suscep

J2suscep: Calculation of magnetic exchange coupling and temperature dependence of magnetic susceptibility - Published in JOSS (2021)

https://github.com/watsongrouptcd/j2suscep

Science Score: 93.0%

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

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .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
  • ○
    Committers with academic emails
  • ○
    Institutional organization owner
  • ✓
    JOSS paper metadata
    Published in Journal of Open Source Software
Last synced: 6 months ago · JSON representation

Repository

See https://github.com/WatsonGroupTCD/J2suscep/wiki

Basic Info
  • Host: GitHub
  • Owner: WatsonGroupTCD
  • License: mit
  • Language: Fortran
  • Default Branch: master
  • Homepage:
  • Size: 5.55 MB
Statistics
  • Stars: 3
  • Watchers: 1
  • Forks: 3
  • Open Issues: 0
  • Releases: 1
Created over 5 years ago · Last pushed over 4 years ago
Metadata Files
Readme Contributing License

README.md

DOI DOI

J2suscep

This package contains two standalone codes written in FORTRAN 2008 – ejcalc and suscep. The ejcalc code uses the spin densities obtained from DFT calculations and determines the isotropic exchange coupling between paramagnetic centres. The suscep code calculates the temperature dependence of magnetic susceptibility using the coupling constants.

For usage instructions and detailed documentation of the codes, please visit: https://github.com/WatsonGroupTCD/J2suscep/wiki

Owner

  • Name: Watson Computational Chemistry Group
  • Login: WatsonGroupTCD
  • Kind: organization
  • Email: watsong@tcd.ie
  • Location: Trinity College Dublin, Ireland

JOSS Publication

J2suscep: Calculation of magnetic exchange coupling and temperature dependence of magnetic susceptibility
Published
July 20, 2021
DOI
Volume 6, Issue 63, Page 2838
Authors
Swetanshu Tandon ORCID
School of Chemistry & CRANN Institute, University of Dublin, Trinity College, Dublin 2, Ireland, AMBER Centre, University of Dublin, Trinity College, Dublin 2, Ireland
Wolfgang Schmitt ORCID
School of Chemistry & CRANN Institute, University of Dublin, Trinity College, Dublin 2, Ireland, AMBER Centre, University of Dublin, Trinity College, Dublin 2, Ireland
Graeme W. Watson ORCID
School of Chemistry & CRANN Institute, University of Dublin, Trinity College, Dublin 2, Ireland
Editor
David P. Sanders ORCID
Tags
magnetism ab initio density functional theory
View PDF Review Thread Software Archive

GitHub Events

Total
Last Year

Committers

Last synced: 7 months ago

All Time
  • Total Commits: 166
  • Total Committers: 3
  • Avg Commits per committer: 55.333
  • Development Distribution Score (DDS): 0.09
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Swetanshu Tandon t****s@t****e 151
watsong g****n@g****m 14
David P. Sanders d****s@g****m 1
Committer Domains (Top 20 + Academic)
tcd.ie: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 13
  • Total pull requests: 1
  • Average time to close issues: 6 months
  • Average time to close pull requests: 6 days
  • Total issue authors: 3
  • Total pull request authors: 1
  • Average comments per issue: 4.54
  • Average comments per pull request: 0.0
  • Merged pull requests: 1
  • 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
  • mturiansky (6)
  • mfherbst (5)
  • dpsanders (2)
Pull Request Authors
  • dpsanders (1)
Top Labels
Issue Labels
Pull Request Labels