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thermopot

Python package for calculating thermodynamic potentials from first-principles calculations

https://github.com/nu-cem/thermopot

Science Score: 77.0%

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

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 3 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: zenodo.org
  • ✓
    Committers with academic emails
    3 of 8 committers (37.5%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (8.2%) to scientific vocabulary

Keywords from Contributors

computational-chemistry materials-science materials-design materials-informatics materials-screening
Last synced: 6 months ago · JSON representation ·

Repository

Python package for calculating thermodynamic potentials from first-principles calculations

Basic Info
Statistics
  • Stars: 14
  • Watchers: 2
  • Forks: 4
  • Open Issues: 16
  • Releases: 6
Created almost 4 years ago · Last pushed about 2 years ago
Metadata Files
Readme Contributing License Code of conduct Citation

README.md

ThermoPot: An ab-initio thermodynamic modelling package DOI

⚠️ This repository is still in development, and some functionality is untested. Use with caution.

example workflow example workflow example workflow

Software for ab-initio thermodynamic modelling of material formation and decomposition.

  • 📚 The documentation is here.
  • 🖊 If you use this package for your own work please cite accordingly.
  • 🔄 This code is made available under the GNU General Public Licence (GPL) v3.

This work adapts and extends a previous repository developed by Adam Jackson: Thermodynamic model of CZTS.

Owner

  • Name: NU-CEM
  • Login: NU-CEM
  • Kind: organization

Citation (citation.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Jackson"
  given-names: "Adam"
  orcid: "https://orcid.org/0000-0001-5272-6530 "
- family-names: "Kayastha"
  given-names: "Prakriti"
  orcid: "https://orcid.org/0000-0002-4852-6445"
- family-names: "Walsh"
  given-names: "Aron"
  orcid: "https://orcid.org/0000-0001-5460-7033"
- family-names: "Whalley"
  given-names: "Lucy"
  orcid: "https://orcid.org/0000-0002-2992-9871"
title: "BaZrS3-thermodynamic-model"
url: "https://github.com/NU-CEM/BaZrS3-thermodynamic-model"

GitHub Events

Total
Last Year

Committers

Last synced: about 2 years ago

All Time
  • Total Commits: 340
  • Total Committers: 8
  • Avg Commits per committer: 42.5
  • Development Distribution Score (DDS): 0.426
Past Year
  • Commits: 26
  • Committers: 3
  • Avg Commits per committer: 8.667
  • Development Distribution Score (DDS): 0.231
Top Committers
Name Email Commits
Lucy Whalley l****y@n****k 195
Adam Jackson a****n@b****k 74
Prakriti Kayastha 4****a 51
Prakriti Kayastha p****a@P****l 8
Adam J. Jackson a****n@p****g 7
Lucy Whalley m****8@c****k 3
choochoo-bot 9****t 1
Aron Walsh a****h@g****m 1
Committer Domains (Top 20 + Academic)
c21000071.campus.unn.ac.uk: 1 physics.org: 1 bath.ac.uk: 1 northumbria.ac.uk: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 17
  • Total pull requests: 9
  • Average time to close issues: about 17 hours
  • Average time to close pull requests: 1 day
  • Total issue authors: 2
  • Total pull request authors: 1
  • Average comments per issue: 0.06
  • Average comments per pull request: 0.11
  • Merged pull requests: 8
  • 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
  • lucydot (16)
  • prakayastha (1)
Pull Request Authors
  • prakayastha (9)
Top Labels
Issue Labels
bug (5) good first issue (5) enhancement (4) documentation (2) refactoring (1) testing (1)
Pull Request Labels

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 13 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 1
  • Total versions: 4
  • Total maintainers: 1
pypi.org: thermopot

Software for ab-initio thermodynamic modelling of material formation and decomposition.

  • Versions: 4
  • Dependent Packages: 0
  • Dependent Repositories: 1
  • Downloads: 13 Last month
Rankings
Dependent packages count: 10.1%
Stargazers count: 16.6%
Forks count: 16.9%
Dependent repos count: 21.5%
Average: 24.7%
Downloads: 58.7%
Maintainers (1)
lucydot
Last synced: 6 months ago

Dependencies

.github/workflows/build-docs.yml actions
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
.github/workflows/build-n-publish.yml actions
  • actions/checkout master composite
  • actions/setup-python v1 composite
  • pypa/gh-action-pypi-publish master composite
.github/workflows/lint-code.yml actions
  • EndBug/add-and-commit v9 composite
  • actions/checkout v2 composite
  • psf/black stable composite
.github/workflows/run-tests.yml actions
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
pyproject.toml pypi
setup.py pypi