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Enhance README with badges and usage details
Updated the README to include new badges and usage instructions for the PCA workshop Docker container.
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README.md

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# CCPBioSim PCA Workshop
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[![build](https://github.com/ccpbiosim/pca-workshop/actions/workflows/build.yaml/badge.svg?branch=main)](https://github.com/ccpbiosim/pca-workshop/actions/workflows/build.yaml)
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[![ci](https://github.com/ccpbiosim/pca-workshop/actions/workflows/build.yaml/badge.svg?branch=main)](https://github.com/ccpbiosim/pca-workshop/actions/workflows/build.yaml)
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[![latest](https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fworkshop.json&query=%24.containers.pca-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple)](https://github.com/ccpbiosim/pca-workshop/pkgs/container/pca-workshop)
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[![issues](https://img.shields.io/github/issues/ccpbiosim/pca-workshop?logo=github&labelColor=grey)](https://github.com/CCPBioSim/pca-workshop/issues)
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[![pr](https://img.shields.io/github/issues-pr/ccpbiosim/pca-workshop?logo=github&labelColor=grey)](https://github.com/CCPBioSim/pca-workshop/pulls)
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This workshop source repository contains the build recipe for a docker container derived from the CCPBioSim JupyterHub image. This container adds the necessary software packages and notebook content to form a deployable course container.
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The aim of the workshop is to illustrate methods we can use to assess convergence and sampling in MD trajectories. You will compare and contrast the most basic and widely-used method to do this - RMSD analysis - with the use of more sophisticated approaches based on Principal Component Analysis (PCA).
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You will apply the approaches to two common scenarios: firstly the comparison of the dynamics of a protein the presence and absence of a bound ligand, and secondly the evaluation of sampling and convergence in an ensemble of independent, replicate, MD trajectories of a protein.
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## Docker
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## How to Use
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This training course is deployed on the [CCPBioSim](www.ccpbiosim.ac.uk) website via our cloud infrastructure, however you can deploy on your own machine with docker.
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This container is derived from the CCPBioSim JupyterHub image. This container
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adds the necessary software packages and notebook content to form a deployable
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course container. The source content for this course can be found at
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https://github.com/CCPBioSim/pca-workshop
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Pull the container from our repository::
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## How to Use
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docker pull ghcr.io/ccpbiosim/pca-workshop:latest
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In our containers we are using the JupyterHub default port 8888, so you should
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forward this port when deploying locally::
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docker run -p 8888:8888 ghcr.io/ccpbiosim/pca-workshop:latest
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## Authors
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Workshop Content Authors:
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- Charlie Laughton
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## Contact
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Please direct all comments and enquiries to [Charlie Laughton](mailto:charles.laughton@nottingham.ac.uk)
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Please direct all questions and feedback to [Charlie Laughton](mailto:charles.laughton@nottingham.ac.uk)

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