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Simmate

Simmate: a framework for materials science - Published in JOSS (2022)

https://github.com/jacksund/simmate

Science Score: 95.0%

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 1 DOI reference(s) in JOSS metadata
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    1 of 9 committers (11.1%) from academic institutions
  • ○
    Institutional organization owner
  • ✓
    JOSS paper metadata
    Published in Journal of Open Source Software

Keywords from Contributors

mesh

Scientific Fields

Materials Science Physical Sciences - 88% confidence
Computer Science Computer Science - 84% confidence
Artificial Intelligence and Machine Learning Computer Science - 83% confidence
Last synced: 4 months ago · JSON representation

Repository

Simmate is a full-stack framework for chemistry research.

Basic Info
  • Host: GitHub
  • Owner: jacksund
  • License: bsd-3-clause
  • Language: Python
  • Default Branch: main
  • Homepage: https://simmate.org
  • Size: 124 MB
Statistics
  • Stars: 36
  • Watchers: 2
  • Forks: 11
  • Open Issues: 46
  • Releases: 31
Created about 5 years ago · Last pushed 4 months ago
Metadata Files
Readme Contributing License Code of conduct

.github/README_for_PyPI.md

Please do NOT install Simmate with pip. We recommend conda instead. Visit our github page for more information.

Owner

  • Name: Jack Sundberg
  • Login: jacksund
  • Kind: user
  • Location: Indianapolis, IN
  • Company: Corteva Agriscience

Earned my PhD in material informatics at UNC Chapel Hill in 2022, and I'm now a cheminformatics engineer at @corteva

JOSS Publication

Simmate: a framework for materials science
Published
July 19, 2022
DOI
Volume 7, Issue 75, Page 4364
Authors
Jack D. Sundberg ORCID
Department of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States
Siona S. Benjamin ORCID
Department of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States
Lauren M. McRae ORCID
Department of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States
Scott C. Warren ORCID
Department of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States, Department of Applied Physical Sciences, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States
Editor
Rachel Kurchin ORCID
Tags
materials science
View PDF Review Thread Software Archive

GitHub Events

Total
  • Create event: 64
  • Release event: 2
  • Issues event: 18
  • Watch event: 5
  • Delete event: 58
  • Issue comment event: 101
  • Push event: 224
  • Pull request review comment event: 66
  • Pull request review event: 68
  • Pull request event: 147
  • Fork event: 2
Last Year
  • Create event: 64
  • Release event: 2
  • Issues event: 18
  • Watch event: 5
  • Delete event: 58
  • Issue comment event: 101
  • Push event: 224
  • Pull request review comment event: 66
  • Pull request review event: 68
  • Pull request event: 147
  • Fork event: 2

Committers

Last synced: 5 months ago

All Time
  • Total Commits: 1,325
  • Total Committers: 9
  • Avg Commits per committer: 147.222
  • Development Distribution Score (DDS): 0.115
Past Year
  • Commits: 91
  • Committers: 3
  • Avg Commits per committer: 30.333
  • Development Distribution Score (DDS): 0.121
Top Committers
Name Email Commits
jacksund j****3@g****m 1,173
dependabot[bot] 4****] 107
Samuel Weaver 1****2 16
Lauren McRae 4****m 15
Scott Warren s****n@g****m 7
becca9835 1****5 4
Siona Benjamin s****b@l****u 1
Brandon Bocklund b****d@g****m 1
Andrew S. Rosen a****3@g****m 1
Committer Domains (Top 20 + Academic)
live.unc.edu: 1

Issues and Pull Requests

Last synced: 4 months ago

All Time
  • Total issues: 89
  • Total pull requests: 406
  • Average time to close issues: 3 months
  • Average time to close pull requests: 21 days
  • Total issue authors: 8
  • Total pull request authors: 7
  • Average comments per issue: 1.73
  • Average comments per pull request: 0.62
  • Merged pull requests: 333
  • Bot issues: 0
  • Bot pull requests: 105
Past Year
  • Issues: 12
  • Pull requests: 173
  • Average time to close issues: about 1 month
  • Average time to close pull requests: 3 days
  • Issue authors: 4
  • Pull request authors: 4
  • Average comments per issue: 1.67
  • Average comments per pull request: 0.77
  • Merged pull requests: 140
  • Bot issues: 0
  • Bot pull requests: 16
View more stats
Top Authors
Issue Authors
  • jacksund (54)
  • scott-materials (15)
  • SWeav02 (10)
  • becca9835 (3)
  • sionab (3)
  • Andrew-S-Rosen (2)
  • derkwhite (1)
  • laurenmm (1)
Pull Request Authors
  • jacksund (258)
  • dependabot[bot] (105)
  • SWeav02 (35)
  • becca9835 (4)
  • sionab (2)
  • Andrew-S-Rosen (2)
  • laurenmm (1)
Top Labels
Issue Labels
enhancement (39) bug (34) documentation (7) refactor (7) partial fix added (3) dependencies (3) good first issue (1) unable to fix or implement (1)
Pull Request Labels
dependencies (105) python (12)

Packages

  • Total packages: 2
  • Total downloads:
    • pypi 153 last-month
  • Total dependent packages: 1
    (may contain duplicates)
  • Total dependent repositories: 0
    (may contain duplicates)
  • Total versions: 60
  • Total maintainers: 1
pypi.org: simmate

Simmate is a toolbox for computational materials research.

  • Versions: 41
  • Dependent Packages: 1
  • Dependent Repositories: 0
  • Downloads: 153 Last month
Rankings
Dependent packages count: 4.8%
Downloads: 19.7%
Average: 30.6%
Dependent repos count: 67.2%
Maintainers (1)
jacksund
Last synced: 4 months ago
conda-forge.org: simmate

Simmate is a full-stack framework for chemistry research. It helps you calculate properties and explore third-party databases for both for molecular and crystalline systems. For experts, it also provides a toolbox to build out your own chemistry applications.

  • Homepage: https://simmate.org/
  • License: BSD-3-Clause
  • Latest release: 0.12.0
    published about 3 years ago
  • Versions: 19
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Dependent repos count: 34.0%
Average: 45.4%
Stargazers count: 46.8%
Forks count: 49.6%
Dependent packages count: 51.2%
Last synced: 4 months ago

Dependencies

setup.py pypi
  • Core *
  • Extra *
  • For *
  • These *
  • black >=22.1.0
  • click >=8.0.3
  • coverage >=6.2
  • dask >=2021.12.0
  • dask-jobqueue >=0.7.3
  • dj-database-url >=0.5.0
  • django >=4.0.0
  • django-allauth >=0.50.0
  • django-crispy-forms >=1.13.0
  • django-extensions >=3.1.5
  • django-filter >=21.1
  • django-pandas >=0.6.6
  • djangorestframework >=3.13.1
  • fabric >=2.6.0
  • graphviz ==1.7
  • gunicorn *
  • matminer >=0.7.6
  • numba >=0.53.0
  • numpy >=1.22.0
  • organize *
  • pandas >=1.3.5
  • pdoc >=11.0.0
  • plotly >=5.4.0
  • prefect >=0.15.11
  • psycopg2-binary >=2.9.2
  • pygraphviz ==0.19
  • pymatgen >=2022.1.9
  • pymatgen-analysis-diffusion >=2021.4.29
  • pytest >=6.2.5,<7.1
  • pytest-django >=4.5.2
  • pytest-mock >=3.7.0
  • pytest-xdist >=2.5.0
  • pyyaml >=6.0
  • scikit-learn >=1.0.1
  • selenium *
  • spyder *
  • then ,
  • tqdm >=4.62.3
.github/workflows/docs.yml actions
  • actions/checkout v3 composite
  • conda-incubator/setup-miniconda v2 composite
.github/workflows/lint-and-test.yml actions
  • actions/checkout v3 composite
  • mamba-org/provision-with-micromamba main composite
  • psf/black stable composite
.github/workflows/python-publish.yml actions
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
  • pypa/gh-action-pypi-publish 27b31702a0e7fc50959f5ad993c78deac1bdfc29 composite
.github/environment.yaml conda
  • ase >=3.22.1,<=3.22.1
  • black >=22.1.0,<=22.6.0
  • clease >1.0.3,<=1.0.4
  • cloudpickle >=2.1.0,<=2.2.0
  • coverage >=6.2,<7.0.6
  • dask-core >=2021.12.0,<2022.13.0
  • distributed >=2022.7.1,<2022.11.0
  • dj-database-url >=0.5.0,<1.3.0
  • django >=4.0.0,<=4.1.1
  • django-allauth >=0.50.0,<=0.51.0
  • django-crispy-forms >=1.13.0,<=1.14.0
  • django-filter >=21.1,<=22.1
  • django-pandas >=0.6.6,<=0.6.6
  • djangorestframework >=3.13.1,<3.14.1
  • isort >=5.10.1,<=5.11.5
  • markdown >=3.4.1,<=3.4.1
  • matminer >=0.7.6,<0.8.1
  • mkdocs-material >=8.4.1,<8.5.9
  • mkdocstrings >=0.19.0,<=0.19.0
  • mkdocstrings-python >=0.7.1,<0.8.4
  • numpy >=1.22.0,<1.24.2
  • pandas >=1.3.5,<1.5.2
  • plotly >=5.4.0,<=5.13.0
  • pymatgen >=2022.1.9,<2022.11.8
  • pymatgen-analysis-diffusion >=2021.4.29,<=2022.7.21
  • pytest >=6.2.5,<=7.1.3
  • pytest-django >=4.5.2,<=4.5.2
  • pytest-mock >=3.7.0,<3.10.1
  • pytest-xdist >=2.5.0,<=3.2.0
  • python >=3.10
  • pyyaml >=6.0,<=6.0
  • requests >=2.28.1,<=2.28.1
  • rich >=11.0,<=13.1.1
  • scikit-learn >=1.1.1,<1.2.1
  • toml >=0.10.2,<=0.10.2
  • typer >=0.6.0,<0.7.1
.do/Dockerfile docker
  • ubuntu 22.04 build
src/simmate/configuration/example_project/pyproject.toml pypi
  • simmate *