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Open Source Science

https://github.com/ajjackson/rattling

Phonon rattling tools

https://github.com/ajjackson/rattling

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
  • ○
    Committers with academic emails
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (4.2%) to scientific vocabulary
Last synced: 11 months ago · JSON representation

Repository

Phonon rattling tools

Basic Info
  • Host: GitHub
  • Owner: ajjackson
  • License: gpl-3.0
  • Language: Python
  • Default Branch: main
  • Size: 156 KB
Statistics
  • Stars: 3
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 0
Created almost 2 years ago · Last pushed over 1 year ago
Metadata Files
Readme License

README.md

rattling

This repository is intended to contain tools for producing "phonon-rattled" atomistic structures, that go further than functionality included with the Atomic Simulation Environment (ASE) and hiphive.

We are particularly interested in mode-selective sampling for the simulation of EELS.

At this stage, code resides in a single script "demo.py".

Licensing

This code is distributed under the GNU General Public License, version 3.

Note that the core rattling code is significantly based on code from ase.md.velocitydistribution, primarily written by Ask Hjorth Larsen, Jacob Sciøtz and Florian Knoop. ASE is released under LGPLv2.1, permitting reuse in this project under GPLv3.

Owner

  • Name: Adam J. Jackson
  • Login: ajjackson
  • Kind: user
  • Location: United Kingdom
  • Company: STFC

Computational chemistry/physics and software person. Mostly interested in materials and thermodynamics. I like Python, Emacs and SCIENCE

GitHub Events

Total
  • Watch event: 3
  • Issue comment event: 2
  • Push event: 5
  • Public event: 1
  • Pull request event: 4
  • Create event: 2
Last Year
  • Watch event: 3
  • Issue comment event: 2
  • Push event: 5
  • Public event: 1
  • Pull request event: 4
  • Create event: 2

Committers

Last synced: about 1 year ago

All Time
  • Total Commits: 21
  • Total Committers: 1
  • Avg Commits per committer: 21.0
  • Development Distribution Score (DDS): 0.0
Past Year
  • Commits: 21
  • Committers: 1
  • Avg Commits per committer: 21.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Adam J. Jackson a****n@p****g 21
Committer Domains (Top 20 + Academic)
physics.org: 1

Issues and Pull Requests

Last synced: about 1 year ago

All Time
  • Total issues: 0
  • Total pull requests: 2
  • Average time to close issues: N/A
  • Average time to close pull requests: 22 days
  • Total issue authors: 0
  • Total pull request authors: 1
  • Average comments per issue: 0
  • Average comments per pull request: 1.0
  • Merged pull requests: 2
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 2
  • Average time to close issues: N/A
  • Average time to close pull requests: 22 days
  • Issue authors: 0
  • Pull request authors: 1
  • Average comments per issue: 0
  • Average comments per pull request: 1.0
  • Merged pull requests: 2
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
Pull Request Authors
  • ajjackson (4)
Top Labels
Issue Labels
Pull Request Labels

Dependencies

pyproject.toml pypi
  • ase >= 3.23.0
  • typer *