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dislopy

Richard Skelton's code for dislocations

https://github.com/andreww/dislopy

Science Score: 28.0%

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
  • ○
    .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    2 of 3 committers (66.7%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (3.7%) to scientific vocabulary
Last synced: 11 months ago · JSON representation ·

Repository

Richard Skelton's code for dislocations

Basic Info
  • Host: GitHub
  • Owner: andreww
  • License: gpl-3.0
  • Language: Python
  • Default Branch: master
  • Size: 809 KB
Statistics
  • Stars: 11
  • Watchers: 5
  • Forks: 4
  • Open Issues: 9
  • Releases: 0
Created over 11 years ago · Last pushed over 7 years ago
Metadata Files
Readme Changelog License Citation

README.md

disloPy

A Python package for setting up atomistic and multiscale calculations of the structure and properties of dislocations, disclinations, and other topological defects.

CURRENT FEATURES

  1. Compatible with the molecular statics code GULP and the DFT codes Quantum Espresso and CASTEP.
  2. Cluster based modelling of edge and screw dislocation core structures and energies in GULP.
  3. Dislocation multipole simulations.
  4. Impurity segregation energies.
  5. Calculation of generalised stacking fault energies for gamma surface construction.
  6. Semidiscrete Peierls-Nabarro modelling of dislocation structure and mobility.
  7. Generation of displacement fields for general anisotropic media using the Stroh formalism.
  8. Visualization of displacement fields and core structures.

PLANNED FEATURES

  1. Integration with LAMMPS for molecular dynamics calculations
  2. Kinetic Monte Carlo modelling of finite temperature dislocation mobility.
  3. Direct calculation of Peierls stress using dipoles embedded in supercells with periodic boundary conditions.

Owner

  • Name: Andrew Walker
  • Login: andreww
  • Kind: user

Citation (CITATION.txt) 

If you use disloPy in a scientific publication, please consider adding the 
following line in the body of the text somewhere:

    Dislocation calculations were performed using disloPy, a free and open-source
    dislocation simulation package written in Python (Skelton and Walker, 2017).
    
A paper describing the software is in preparation, until this is available please cite:

    Skelton R; Walker AM (2017) Peierls-Nabarro modeling of dislocations in UO2, Journal
    of Nuclear Materials, 495, pp.202-210. doi: 10.1016/j.jnucmat.2017.08.024

which is the first published work making use of disloPy. This file will be updated
as further publications making use of disloPy emerge.

GitHub Events

Total
  • Watch event: 3
  • Fork event: 1
Last Year
  • Watch event: 3
  • Fork event: 1

Committers

Last synced: about 1 year ago

All Time
  • Total Commits: 521
  • Total Committers: 3
  • Avg Commits per committer: 173.667
  • Development Distribution Score (DDS): 0.023
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
u4868117@anu.edu.au u****7@a****u 509
Andrew Walker a****r@l****k 11
hc263 H****l 1
Committer Domains (Top 20 + Academic)
leeds.ac.uk: 1 anu.edu.au: 1

Issues and Pull Requests

Last synced: about 1 year ago

Dependencies

requirements.txt pypi
  • numpy >=1.7.1
  • scipy *
setup.py pypi
  • numpy >1.7
  • scipy *