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emle-engine

An engine for electrostatic ML embedding for multiscale modelling.

https://github.com/chemle/emle-engine

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 (3.7%) to scientific vocabulary
Last synced: 6 months ago · JSON representation ·

Repository

An engine for electrostatic ML embedding for multiscale modelling.

Basic Info
  • Host: GitHub
  • Owner: chemle
  • License: gpl-2.0
  • Language: Python
  • Default Branch: main
  • Size: 3.94 MB
Statistics
  • Stars: 20
  • Watchers: 4
  • Forks: 6
  • Open Issues: 1
  • Releases: 1
Created over 2 years ago · Last pushed 7 months ago
Metadata Files
Readme License Citation

README.md

emle-engine

GitHub Actions License: GPL v2

Emily Engine

(Mascot courtesy Nictrain123 CC BY 3.0.)

See the website for full documentation.

We thank EPSRC for funding (grant code EP/V011421/1).

Owner

  • Name: chemle
  • Login: chemle
  • Kind: organization

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: Hedges
  given-names: Lester
  orcid: "https://orcid.org/0000-0002-5624-0500"
- family-names: Zinovjev
  given-names: Kirill
  orcid: "https://orcid.org/0000-0003-1052-5698"
- family-names: Woods
  given-names: Christopher
  orcid: "https://orcid.org/0000-0001-6563-9903"
- family-names: Tuñón
  given-names: Iñaki
  orcid: "https://orcid.org/0000-0002-6995-1838"
- family-names: van der Kamp
  given-names: Marc
  orcid: "https://orcid.org/0000-0002-8060-3359"
title: "emle-engine"
version: 1.0.0
date-released: 2024-10-10
url: "https://github.com/chemle/emle-engine"
repository-code: "https://github.com/chemle/emle-engine"

GitHub Events

Total
  • Issues event: 5
  • Watch event: 12
  • Delete event: 10
  • Issue comment event: 34
  • Push event: 129
  • Pull request review comment event: 4
  • Pull request review event: 19
  • Pull request event: 54
  • Fork event: 2
  • Create event: 11
Last Year
  • Issues event: 5
  • Watch event: 12
  • Delete event: 10
  • Issue comment event: 34
  • Push event: 129
  • Pull request review comment event: 4
  • Pull request review event: 19
  • Pull request event: 54
  • Fork event: 2
  • Create event: 11

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 2
  • Total pull requests: 16
  • Average time to close issues: about 12 hours
  • Average time to close pull requests: 4 days
  • Total issue authors: 2
  • Total pull request authors: 3
  • Average comments per issue: 3.5
  • Average comments per pull request: 0.56
  • Merged pull requests: 12
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 2
  • Pull requests: 16
  • Average time to close issues: about 12 hours
  • Average time to close pull requests: 4 days
  • Issue authors: 2
  • Pull request authors: 3
  • Average comments per issue: 3.5
  • Average comments per pull request: 0.56
  • Merged pull requests: 12
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • EidRashed (1)
  • Lactoria-cornuta (1)
  • JMorado (1)
  • lkantin (1)
Pull Request Authors
  • kzinovjev (23)
  • lohedges (22)
  • JMorado (3)
Top Labels
Issue Labels
bug (2)
Pull Request Labels
enhancement (11) bug (9) documentation (4)

Dependencies

setup.py pypi
environment.yaml conda
  • ambertools
  • ase
  • compilers
  • deepmd-kit
  • eigen
  • pip
  • python <3.11
  • pytorch-gpu >=2.0
  • torchani