https://github.com/lukasturcani/c60_ea
https://github.com/lukasturcani/c60_ea
Last synced: 8 months ago
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- Host: GitHub
- URL: https://github.com/lukasturcani/c60_ea
- Owner: lukasturcani
- Created: 2019-10-21T16:09:40.000Z (about 6 years ago)
- Default Branch: master
- Last Pushed: 2019-12-04T13:31:22.000Z (almost 6 years ago)
- Last Synced: 2025-01-10T17:17:46.949Z (10 months ago)
- Language: Python
- Size: 30.3 KB
- Stars: 0
- Watchers: 2
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: readme.rst
Awesome Lists containing this project
README
Overview
========
This repository contains code for the paper "Computational Discovery
of Molecular C60 Encapsulants with an Evolutionary Algorithm". The
project is divided into several independent stages. Each stage
has a subfolder in the ``stages`` folder. Each stage may be
divided into further sub-stages.
The basic idea is that every stage or sub-stage is executed in a
Docker container for maximum reproducibility. As such, each stage
or sub-stage will contain a ``create_image`` folder which holds all
the data necessary to create the image for that stage. The image
can be created by simply running the ``create_image/create_image.bash``
script. If you run these bash scripts in the correct order, you will
reproduce the entire project from scratch.
Look at readmes of the individual stages for further information on
each stage.