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https://github.com/jageo/tutorialatomate2forcefields

Tutorial to learn basic features of atomate2

https://github.com/jageo/tutorialatomate2forcefields

Science Score: 26.0%

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
  • ○
    Academic publication links
  • ○
    Academic email domains
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    Institutional organization owner
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    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (0.8%) to scientific vocabulary
Last synced: 4 months ago · JSON representation

Repository

Tutorial to learn basic features of atomate2

Basic Info
Statistics
  • Stars: 14
  • Watchers: 1
  • Forks: 1
  • Open Issues: 1
  • Releases: 0
Created over 2 years ago · Last pushed over 1 year ago
Metadata Files
Readme License

README.md

TutorialAtomate2Forcefields

Tutorial to play around with atomate2 and universal ML potentias

Owner

  • Name: J. George
  • Login: JaGeo
  • Kind: user
  • Location: Berlin, Germany
  • Company: Federal Institute for Materials Research and Testing

(Computational) Chemist. Junior Group Leader at BAM and at University of Jena, Germany. Before: PostDoc at UCLouvain and PhD at RWTH Aachen.

GitHub Events

Total
  • Issues event: 4
  • Watch event: 3
  • Issue comment event: 20
Last Year
  • Issues event: 4
  • Watch event: 3
  • Issue comment event: 20

Issues and Pull Requests

Last synced: 5 months ago

All Time
  • Total issues: 3
  • Total pull requests: 3
  • Average time to close issues: about 2 hours
  • Average time to close pull requests: less than a minute
  • Total issue authors: 2
  • Total pull request authors: 1
  • Average comments per issue: 2.67
  • Average comments per pull request: 0.0
  • Merged pull requests: 2
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 3
  • Pull requests: 0
  • Average time to close issues: about 2 hours
  • Average time to close pull requests: N/A
  • Issue authors: 2
  • Pull request authors: 0
  • Average comments per issue: 2.67
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • hongyi-zhao (2)
  • nhew1994 (1)
Pull Request Authors
  • JaGeo (3)
Top Labels
Issue Labels
Pull Request Labels

Dependencies

.github/workflows/deploy_book.yml actions
  • actions/checkout v3 composite
  • actions/setup-python v3 composite
  • peaceiris/actions-gh-pages v3.6.1 composite
atomate2_workflow_tutorial/requirements.txt pypi
  • jupyter-book *
  • matplotlib *
  • numpy *
requirements.txt pypi
  • ase *
  • jobflow *
  • jupyter-book *
  • phonopy *
  • pymatgen *