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act

Alexandria Chemistry Toolkit

https://github.com/alexandriachemistry/act

Science Score: 57.0%

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 2 DOI reference(s) in README
  • ○
    Academic publication links
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (5.3%) to scientific vocabulary
Last synced: 6 months ago · JSON representation ·

Repository

Alexandria Chemistry Toolkit

Basic Info
  • Host: GitHub
  • Owner: AlexandriaChemistry
  • License: other
  • Language: C++
  • Default Branch: main
  • Size: 193 MB
Statistics
  • Stars: 14
  • Watchers: 4
  • Forks: 0
  • Open Issues: 51
  • Releases: 5
Created almost 6 years ago · Last pushed 6 months ago
Metadata Files
Readme License Citation Authors

README.md

Alexandria Chemistry Toolkit

The paper describing this software is available at Digital Discovery 4 (2025) 1925.

All documentation is in the ACT Manual. To install the ACT, please download the install_act script and run it according to instructions in the manual.

ACT is begin developed by

with contributions from

In addition there are many past contributions to the GROMACS part of the code by developers from that software package.

Owner

  • Name: AlexandriaChemistry
  • Login: AlexandriaChemistry
  • Kind: organization

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "van der Spoel"
  given-names: "David"
  orcid: "https://orcid.org/0000-0002-7659-8526"
- family-names: "Marrades"
  given-names: "Julian"
- family-names: "van Maaren"
  given-names: "Paul J."
  orcid: "https://orcid.org/0000-0002-6068-4585"
- family-names: "Walz"
  given-names: "Marie-Madeleine"
  orcid: "https://orcid.org/0000-0002-3932-5780"
- family-names: "Ghahremanpour"
  given-names: "Mohammad M."
  orcid: "https://orcid.org/0000-0002-1129-6041"
title: "Alexandria Chemistry Tookit"
version: 0.98
doi: 10.5281/zenodo.6363016
date-released: 2023-09-01
url: "https://github.com/dspoel/ACT"

GitHub Events

Total
  • Create event: 62
  • Release event: 1
  • Issues event: 92
  • Watch event: 15
  • Delete event: 68
  • Member event: 1
  • Issue comment event: 43
  • Push event: 97
  • Pull request review event: 7
  • Pull request event: 137
Last Year
  • Create event: 62
  • Release event: 1
  • Issues event: 92
  • Watch event: 15
  • Delete event: 68
  • Member event: 1
  • Issue comment event: 43
  • Push event: 97
  • Pull request review event: 7
  • Pull request event: 137

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 59
  • Total pull requests: 86
  • Average time to close issues: 4 months
  • Average time to close pull requests: about 13 hours
  • Total issue authors: 4
  • Total pull request authors: 4
  • Average comments per issue: 0.81
  • Average comments per pull request: 0.01
  • Merged pull requests: 53
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 55
  • Pull requests: 86
  • Average time to close issues: 16 days
  • Average time to close pull requests: about 13 hours
  • Issue authors: 4
  • Pull request authors: 4
  • Average comments per issue: 0.49
  • Average comments per pull request: 0.01
  • Merged pull requests: 53
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • dspoel (55)
  • pastaalfredo (2)
  • MansRosenbaum (1)
  • mmghahremanpour (1)
Pull Request Authors
  • dspoel (83)
  • MansRosenbaum (1)
  • najla23 (1)
  • pastaalfredo (1)
Top Labels
Issue Labels
bug (31) enhancement (25) style (2) help wanted (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: 2
proxy.golang.org: github.com/AlexandriaChemistry/ACT
  • Versions: 1
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Dependent packages count: 5.4%
Average: 5.6%
Dependent repos count: 5.8%
Last synced: 6 months ago
proxy.golang.org: github.com/alexandriachemistry/act
  • Versions: 1
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Dependent packages count: 5.4%
Average: 5.6%
Dependent repos count: 5.8%
Last synced: 6 months ago

Dependencies

.github/workflows/act-test.yml actions
  • actions/checkout v4 composite