https://github.com/libbum/cluster-potential

Removing giant IO overhead when building Wafer potentials from Gulp
https://github.com/libbum/cluster-potential

gulp rust scientific-computing

Last synced: 5 days ago
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Removing giant IO overhead when building Wafer potentials from Gulp

• Host: GitHub
• URL: https://github.com/libbum/cluster-potential
• Owner: Libbum
• Created: 2017-01-05T10:53:30.000Z (about 8 years ago)
• Default Branch: master
• Last Pushed: 2017-08-20T14:13:13.000Z (over 7 years ago)
• Last Synced: 2024-12-17T16:48:03.430Z (about 2 months ago)
• Topics: gulp, rust, scientific-computing
• Language: Rust
• Size: 45.9 KB
• Stars: 1
• Watchers: 3
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.md

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README

        
# cluster-potential

Removing giant IO overhead when building Wafer potentials from Gulp

## Requirements

Needs a local `gulp` executable in the cwd as well as the GULP_LIB (and probably GULP_DOC) environment variable(s) to be set. 

Two files `clusternn.xyz` and `cluster_wo_nn.xyz` must also reside in the cwd.

The first being nearest neighbours of a defect, and the second are second nearest neighbours only (i.e. a 2nn voronoi treatment with the nn's intersected out).

## Input adjustment

By default, running with no arguments will generate a file for node=1. 

to generate a file for node=13 (for example), run `cluster_potential 13`.

`a`, `num{x,y,z}`, `cpus` are all hardcoded. 

I don't think this will need to change ever, so there's no need to require user intervention on this right now. 

Change the variables and recompile if you need to.