Workshop Dashboard

This is a dashboard overview for the CCPBioSim training infrastructure.

Base Container/Core Services

This containers are for base configurations that workshops should be based from or containers providing supporting applications.

Container Source	Repository and CI Snapshot
jupyterhub-base
uglymol

Actively Supported Workshop Containers

These containers are production ready and supported with regular updates. Containers passing CI build and test processes will be deployed onto the CCPBioSim Kubernetes infrastructure.

Workshop Containers	Repository and CI Snapshot
aiida-lysozyme
aiida-gpcr
basic-analysis
basic-statistics
clustering
docking
equilibration
pca
pdb2pqr
python
qm/mm
structure-validation
ubiquitin-analysis

Early Development Workshop Containers

These containers are in various stages of active development, but not deployed.

Container Source	Repository and CI Snapshot
coarse-graining
dna
mm-gbsa
openff
protein-analysis
protein-ml-workshop
protein-preparation
protein-simulation
biosim-analysis
enhanced-sampling-part1
enhanced-sampling-part2
mdanalysis-ml-workshop
nemd
software

Retired Workshop Containers

These container repositories are obsolete or require work to modernise them.

Container Source	Status
biosimspace-advanced-simulation
biosimspace-alchemistry
bss-fep
biosimspace-workshop
codeentropy	Needs work to modernise for new released code
crossflow	Needs work to modernise - also requires HPC accounts to run in current form
feanalysis
fesetup	Retired permenantly
gcmc-protoms
introamber	Replaced by protein-prep, protein-simulation and protein-analyis workshops
isambard
longbow	Needs work to modernise - also requires HPC accounts so difficult to run at home
markov-state-modeling
md
openff	Older OpenFF workshop from 2023, has some nice material but needs work to get it working with modern mdanalysis-ml-workshop
propka
xswaps