Data

Tools

Indexes

Applications

Experiments

Open Source Science

kinisi: Bayesian analysis of mass transport from molecular dynamics simulations

kinisi: Bayesian analysis of mass transport from molecular dynamics simulations - Published in JOSS (2024)

https://github.com/bjmorgan/kinisi

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 1 DOI reference(s) in JOSS metadata
  • ○
    Academic links in README
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ✓
    JOSS paper metadata
    Published in Journal of Open Source Software
Last synced: 8 months ago · JSON representation

JOSS Publication

kinisi: Bayesian analysis of mass transport from molecular dynamics simulations
Published
February 19, 2024
DOI
Volume 9, Issue 94, Page 5984
Authors
Andrew R. McCluskey ORCID
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, United Kingdom, European Spallation Source ERIC, Ole Maaløes vej 3, 2200 København N, Denmark
Alexander G. Squires ORCID
School of Chemistry, University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom, The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, OX11 0RA, United Kingdom
Josh Dunn ORCID
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, United Kingdom
Samuel W. Coles ORCID
Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, United Kingdom, The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, OX11 0RA, United Kingdom
Benjamin J. Morgan ORCID
Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, United Kingdom, The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, OX11 0RA, United Kingdom
Editor
Bonan Zhu ORCID
Tags
molecular dynamics diffusion covariance matrix Bayesian regression
View PDF Review Thread Software Archive

Issues and Pull Requests

Last synced: 10 months ago

All Time
  • Total issues: 39
  • Total pull requests: 57
  • Average time to close issues: 3 months
  • Average time to close pull requests: 9 days
  • Total issue authors: 13
  • Total pull request authors: 6
  • Average comments per issue: 3.38
  • Average comments per pull request: 0.98
  • Merged pull requests: 52
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 10
  • Pull requests: 15
  • Average time to close issues: about 7 hours
  • Average time to close pull requests: 19 days
  • Issue authors: 4
  • Pull request authors: 2
  • Average comments per issue: 1.1
  • Average comments per pull request: 1.07
  • Merged pull requests: 13
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • arm61 (22)
  • dengzeyu (4)
  • dembart (2)
  • Harry-Rich (1)
  • niuniu800 (1)
  • gabkrenzer (1)
  • alexsquires (1)
  • vikas41299 (1)
  • w-yuxuan (1)
  • bjmorgan (1)
  • user200000 (1)
  • ezpzbz (1)
  • lamdalamda (1)
Pull Request Authors
  • arm61 (41)
  • Harry-Rich (17)
  • jd15489 (13)
  • alexsquires (1)
  • zhubonan (1)
Top Labels
Issue Labels
enhancement (7) documentation (2) help wanted (1) bug (1)
Pull Request Labels

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 387 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 1
  • Total versions: 44
  • Total maintainers: 2
pypi.org: kinisi

Efficient estimation of diffusion processes from molecular dynamics.

  • Versions: 44
  • Dependent Packages: 0
  • Dependent Repositories: 1
  • Downloads: 387 Last month
Rankings
Dependent packages count: 10.0%
Average: 17.2%
Downloads: 20.0%
Dependent repos count: 21.7%
Maintainers (2)
bmorgan arm61
Last synced: 9 months ago