simmate

Score: 17.93927692275263

Last synced: about 16 hours ago
JSON representation

Repository metadata:

Simmate: a full-stack framework for chemistry research.

Host: GitHub
URL: https://github.com/jacksund/simmate
Owner: jacksund
License: bsd-3-clause
Created: 2020-12-10T02:01:36.000Z (over 5 years ago)
Default Branch: main
Last Pushed: 2026-04-21T17:21:17.000Z (2 months ago)
Last Synced: 2026-04-21T17:43:40.855Z (2 months ago)
Language: Python
Homepage: https://simmate.org
Size: 126 MB
Stars: 38
Watchers: 2
Forks: 11
Open Issues: 68
Metadata Files:
- Readme: README.md
- Contributing: .github/CONTRIBUTING.md
- License: LICENSE
- Code of conduct: .github/CODE_OF_CONDUCT.md

Owner metadata:

Name: Jack Sundberg
Login: jacksund
Email:
Kind: user
Description: Earned my PhD in material informatics at UNC Chapel Hill in 2022, and I'm now a cheminformatics engineer at @corteva
Website: jacksund.github.io
Location: Indianapolis, IN
Twitter:
Company: Corteva Agriscience
Icon url: https://avatars.githubusercontent.com/u/47992949?u=0da438ced2b20ccf8af0b5ddc1db0ef86ce10f55&v=4
Repositories: 18
Last Synced at: 2024-06-05T19:10:07.361Z
Profile URL: https://github.com/jacksund

GitHub Events

Total

Create event: 119
Delete event: 103
Fork event: 2
Issue comment event: 103
Issues event: 76
Pull request event: 218
Pull request review comment event: 66
Pull request review event: 68
Push event: 452
Release event: 3
Watch event: 7
Total: 1217

Last Year

Create event: 94
Delete event: 77
Fork event: 2
Issue comment event: 20
Issues event: 66
Pull request event: 151
Pull request review comment event: 12
Pull request review event: 13
Push event: 345
Release event: 3
Watch event: 6
Total: 789

Committers metadata

Last synced: 3 months ago

Total Commits: 1,447
Total Committers: 9
Avg Commits per committer: 160.778
Development Distribution Score (DDS): 0.109

Commits in past year: 163
Committers in past year: 4
Avg Commits per committer in past year: 40.75
Development Distribution Score (DDS) in past year: 0.061

Name	Email	Commits
jacksund	j**3@g**m	1289
dependabot[bot]	4****]	112
Samuel Weaver	1****2	17
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

Issue and Pull Request metadata

Last synced: 3 months ago

Total issues: 111
Total pull requests: 444
Average time to close issues: 6 months
Average time to close pull requests: 21 days
Total issue authors: 10
Total pull request authors: 7
Average comments per issue: 1.7
Average comments per pull request: 0.58
Merged pull request: 366
Bot issues: 0
Bot pull requests: 109

Past year issues: 6
Past year pull requests: 122
Past year average time to close issues: 3 months
Past year average time to close pull requests: 6 days
Past year issue authors: 4
Past year pull request authors: 4
Past year average comments per issue: 0.83
Past year average comments per pull request: 0.16
Past year merged pull request: 96
Past year bot issues: 0
Past year bot pull requests: 16

More stats: https://issues.ecosyste.ms/repositories/lookup?url=https://github.com/jacksund/simmate

Top Issue Authors

jacksund (74)
scott-materials (16)
SWeav02 (9)
becca9835 (3)
sionab (3)
Andrew-S-Rosen (2)
derkwhite (1)
mctaggartdh (1)
laurenmm (1)
BALOGHBence (1)

Top Pull Request Authors

jacksund (292)
dependabot[bot] (109)
SWeav02 (34)
becca9835 (4)
sionab (2)
Andrew-S-Rosen (2)
laurenmm (1)

Top Issue Labels

bug (36)
enhancement (27)
framework (10)
evolution (8)
documentation (7)
badelf (7)
refactor (6)
partial fix added (5)
dependencies (3)
bader (3)
unable to fix or implement (2)
vasp (2)
warren_lab (2)
good first issue (1)
materials_project (1)
clease (1)

Top Pull Request Labels

dependencies (105)
python (13)

Package metadata

Total packages: 2
Total downloads:
- conda: 64,431 total
- pypi: 338 last-month
Total dependent packages: 1 (may contain duplicates)
Total dependent repositories: 0 (may contain duplicates)
Total versions: 61
Total maintainers: 1

pypi.org: simmate

Simmate is a full-stack framework for chemistry research.

Homepage:
Documentation: https://simmate.readthedocs.io/
Licenses: BSD 3-Clause License
Latest release: 0.19.0 (published 3 months ago)
Last Synced: 2026-05-10T06:01:53.075Z (about 1 month ago)
Versions: 42
Dependent Packages: 1
Dependent Repositories: 0
Downloads: 338 Last month
Rankings:
- Dependent packages count: 4.781%
- Downloads: 19.746%
- Average: 30.567%
- Dependent repos count: 67.172%
Maintainers (1)
- jacksund

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/
Licenses: BSD-3-Clause
Latest release: 0.12.0 (published over 3 years ago)
Last Synced: 2026-03-23T08:07:18.727Z (3 months ago)
Versions: 19
Dependent Packages: 0
Dependent Repositories: 0
Downloads: 64,431 Total
Rankings:
- Dependent repos count: 34.025%
- Average: 45.404%
- Stargazers count: 46.843%
- Forks count: 49.573%
- Dependent packages count: 51.175%

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 *

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