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autosolvate

Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules

https://github.com/liu-group/autosolvate

Science Score: 44.0%

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
  • ○
    Academic publication links
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (3.5%) to scientific vocabulary
Last synced: 10 months ago · JSON representation ·

Repository

Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules

Basic Info
  • Host: GitHub
  • Owner: Liu-group
  • License: bsd-3-clause
  • Language: Python
  • Default Branch: main
  • Homepage:
  • Size: 213 MB
Statistics
  • Stars: 54
  • Watchers: 6
  • Forks: 13
  • Open Issues: 14
  • Releases: 2
Created over 5 years ago · Last pushed 10 months ago
Metadata Files
Readme Contributing License Code of conduct Citation

README.md

AutoSolvate

Documentation Status Anaconda-Server Badge Anaconda-Server Badge Anaconda-Server Badge

Automated workflow for setting up explicit solvent quantum chemistry calculations for molecules.

Online Documentation

https://autosolvate.readthedocs.io/en/latest/

Copyright

Copyright (c) 2022, Liu Group at Department of Chemistry, Emory University

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.3.

Owner

  • Name: Liu Group
  • Login: Liu-group
  • Kind: organization
  • Location: Emory University

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
  - family-names: "Hruska"
    given-names: "Eugen"
    orcid: "https://orcid.org/0000-0001-5679-8419"
  - family-names: "Gale"
    given-names: "Ariel"
    orcid: "https://orcid.org/0000-0002-5710-3380"
  - family-names: "Liu"
    given-names: "Fang"
    orcid: "https://orcid.org/0000-0003-1322-4997"
title: "AutoSolvate"
version: 0.1.1
date-released: 2021-01-02
url: "https://github.com/Liu-group/AutoSolvate"

GitHub Events

Total
  • Issues event: 1
  • Watch event: 6
  • Delete event: 2
  • Issue comment event: 6
  • Push event: 33
  • Pull request review event: 6
  • Pull request event: 8
  • Fork event: 1
  • Create event: 4
Last Year
  • Issues event: 1
  • Watch event: 6
  • Delete event: 2
  • Issue comment event: 6
  • Push event: 33
  • Pull request review event: 6
  • Pull request event: 8
  • Fork event: 1
  • Create event: 4

Issues and Pull Requests

Last synced: 10 months ago

All Time
  • Total issues: 16
  • Total pull requests: 72
  • Average time to close issues: 2 days
  • Average time to close pull requests: 17 days
  • Total issue authors: 5
  • Total pull request authors: 10
  • Average comments per issue: 1.44
  • Average comments per pull request: 0.22
  • Merged pull requests: 52
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 1
  • Pull requests: 12
  • Average time to close issues: N/A
  • Average time to close pull requests: about 1 month
  • Issue authors: 1
  • Pull request authors: 2
  • Average comments per issue: 3.0
  • Average comments per pull request: 0.58
  • Merged pull requests: 8
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • BrandeisPatrick (10)
  • SangniXun (2)
  • TomatoGreen2 (2)
  • Ryanjoha9 (1)
  • debanjansen48 (1)
Pull Request Authors
  • nxtloveev3 (24)
  • BrandeisPatrick (13)
  • SangniXun (11)
  • rohitsaikiran91 (7)
  • euhruska (6)
  • ffangliu (6)
  • fangning-ren (2)
  • YingrongChen (1)
  • sunnyxun33 (1)
  • xche564 (1)
Top Labels
Issue Labels
enhancement (4) bug (2) help wanted (2) invalid (1) documentation (1)
Pull Request Labels

Packages

  • Total packages: 2
  • Total downloads: unknown
  • Total dependent packages: 0
    (may contain duplicates)
  • Total dependent repositories: 0
    (may contain duplicates)
  • Total versions: 12
proxy.golang.org: github.com/liu-group/autosolvate
  • Versions: 6
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Dependent packages count: 5.4%
Average: 5.6%
Dependent repos count: 5.8%
Last synced: 10 months ago
proxy.golang.org: github.com/Liu-group/AutoSolvate
  • Versions: 6
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Dependent packages count: 5.4%
Average: 5.6%
Dependent repos count: 5.8%
Last synced: 10 months ago

Dependencies

.github/workflows/run_pytests.yml actions
  • actions/checkout v3 composite
  • conda-incubator/setup-miniconda v2 composite
setup.py pypi
  • imolecule *