@@ -45,8 +45,10 @@ These containers are in various stages of active development, but not deployed.
4545| [ tw2025-protein-ml-workshop] ( https://github.com/ccpbiosim/tw2025-protein-ml-workshop ) | [ ![ ci] ( https://github.com/ccpbiosim/tw2025-protein-ml-workshop/actions/workflows/build.yaml/badge.svg?branch=main )] ( https://github.com/ccpbiosim/tw2025-protein-ml-workshop/actions/workflows/build.yaml ) [ ![ latest] ( https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fworkshop.json&query=%24.containers.tw2025-protein-ml-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple )] ( https://github.com/ccpbiosim/tw2025-protein-ml-workshop/pkgs/container/tw2025-protein-ml-workshop ) [ ![ issues] ( https://img.shields.io/github/issues/ccpbiosim/tw2025-protein-ml-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/tw2025-protein-ml-workshop/issues ) [ ![ pr] ( https://img.shields.io/github/issues-pr/ccpbiosim/tw2025-protein-ml-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/tw2025-protein-ml-workshop/pulls ) |
4646| [tw2025-protein-preparation](https://github.com/ccpbiosim/tw2025-protein-preparation-workshop) | [](https://github.com/ccpbiosim/tw2025-protein-preparation-workshop/actions/workflows/build.yaml) [](https://github.com/ccpbiosim/tw2025-protein-preparation-workshop/pkgs/container/tw2025-protein-preparation-workshop) [](https://github.com/CCPBioSim/tw2025-protein-preparation-workshop/issues) [](https://github.com/CCPBioSim/tw2025-protein-preparation-workshop/pulls) |
4747| [tw2025-protein-simulation](https://github.com/ccpbiosim/tw2025-protein-simulation-workshop) | [](https://github.com/ccpbiosim/tw2025-protein-simulation-workshop/actions/workflows/build.yaml) [](https://github.com/ccpbiosim/tw2025-protein-simulation-workshop/pkgs/container/tw2025-protein-simulation-workshop) [](https://github.com/CCPBioSim/tw2025-protein-simulation-workshop/issues) [](https://github.com/CCPBioSim/tw2025-protein-simulation-workshop/pulls) |
48+ | [ biosim-analysis] ( https://github.com/ccpbiosim/biosim-analysis-workshop ) | [ ![ ci] ( https://github.com/ccpbiosim/biosim-analysis-workshop/actions/workflows/build.yaml/badge.svg?branch=main )] ( https://github.com/ccpbiosim/biosim-analysis-workshop/actions/workflows/build.yaml ) [ ![ latest] ( https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fworkshop.json&query=%24.containers.biosim-analysis-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple )] ( https://github.com/ccpbiosim/biosim-analysis-workshop/pkgs/container/biosim-analysis-workshop ) [ ![ issues] ( https://img.shields.io/github/issues/ccpbiosim/biosim-analysis-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/biosim-analysis-workshop/issues ) [ ![ pr] ( https://img.shields.io/github/issues-pr/ccpbiosim/biosim-analysis-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/biosim-analysis-workshop/pulls ) |
4849| [ enhanced-sampling] ( https://github.com/ccpbiosim/enhanced-sampling-workshop ) | [ ![ ci] ( https://github.com/ccpbiosim/enhanced-sampling-workshop/actions/workflows/build.yaml/badge.svg?branch=main )] ( https://github.com/ccpbiosim/enhanced-sampling-workshop/actions/workflows/build.yaml ) [ ![ latest] ( https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fworkshop.json&query=%24.containers.enhanced-sampling-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple )] ( https://github.com/ccpbiosim/enhanced-sampling-workshop/pkgs/container/enhanced-sampling-workshop ) [ ![ issues] ( https://img.shields.io/github/issues/ccpbiosim/enhanced-sampling-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/enhanced-sampling-workshop/issues ) [ ![ pr] ( https://img.shields.io/github/issues-pr/ccpbiosim/enhanced-sampling-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/enhanced-sampling-workshop/pulls ) |
4950| [ introamber] ( https://github.com/ccpbiosim/introamber-workshop ) | [ ![ ci] ( https://github.com/ccpbiosim/introamber-workshop/actions/workflows/build.yaml/badge.svg?branch=main )] ( https://github.com/ccpbiosim/introamber-workshop/actions/workflows/build.yaml ) [ ![ latest] ( https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fworkshop.json&query=%24.containers.introamber-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple )] ( https://github.com/ccpbiosim/introamber-workshop/pkgs/container/introamber-workshop ) [ ![ issues] ( https://img.shields.io/github/issues/ccpbiosim/introamber-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/introamber-workshop/issues ) [ ![ pr] ( https://img.shields.io/github/issues-pr/ccpbiosim/introamber-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/introamber-workshop/pulls ) |
51+ | [ mdanalysis-ml-workshop] ( https://github.com/ccpbiosim/mdanalysis-ml-workshop ) | [ ![ ci] ( https://github.com/ccpbiosim/mdanalysis-ml-workshop/actions/workflows/build.yaml/badge.svg?branch=main )] ( https://github.com/ccpbiosim/mdanalysis-ml-workshop/actions/workflows/build.yaml ) [ ![ latest] ( https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fworkshop.json&query=%24.containers.mdanalysis-ml-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple )] ( https://github.com/ccpbiosim/mdanalysis-ml-workshop/pkgs/container/mdanalysis-ml-workshop ) [ ![ issues] ( https://img.shields.io/github/issues/ccpbiosim/mdanalysis-ml-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/mdanalysis-ml-workshop/issues ) [ ![ pr] ( https://img.shields.io/github/issues-pr/ccpbiosim/mdanalysis-ml-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/mdanalysis-ml-workshop/pulls ) |
5052| [ nemd] ( https://github.com/ccpbiosim/nemd-workshop ) | [ ![ ci] ( https://github.com/ccpbiosim/nemd-workshop/actions/workflows/build.yaml/badge.svg?branch=main )] ( https://github.com/ccpbiosim/nemd-workshop/actions/workflows/build.yaml ) [ ![ latest] ( https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fworkshop.json&query=%24.containers.nemd-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple )] ( https://github.com/ccpbiosim/nemd-workshop/pkgs/container/nemd-workshop ) [ ![ issues] ( https://img.shields.io/github/issues/ccpbiosim/nemd-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/nemd-workshop/issues ) [ ![ pr] ( https://img.shields.io/github/issues-pr/ccpbiosim/nemd-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/nemd-workshop/pulls ) |
5153| [ software] ( https://github.com/ccpbiosim/software-workshop ) | [ ![ ci] ( https://github.com/ccpbiosim/software-workshop/actions/workflows/build.yaml/badge.svg?branch=main )] ( https://github.com/ccpbiosim/software-workshop/actions/workflows/build.yaml ) [ ![ latest] ( https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fworkshop.json&query=%24.containers.software-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple )] ( https://github.com/ccpbiosim/software-workshop/pkgs/container/software-workshop ) [ ![ issues] ( https://img.shields.io/github/issues/ccpbiosim/software-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/software-workshop/issues ) [ ![ pr] ( https://img.shields.io/github/issues-pr/ccpbiosim/software-workshop?logo=github&labelColor=grey )] ( https://github.com/CCPBioSim/software-workshop/pulls ) |
5254
@@ -58,7 +60,10 @@ These container repositories are obsolete or require work to modernise them.
5860
5961| Container Source | Status |
6062| -------------------------------------- | ------ |
63+ | [ biosimspace-advanced-simulation] ( https://github.com/CCPBioSim/biosimspace-advanced-simulation-workshop ) | |
6164| [ biosimspace-alchemistry] ( https://github.com/CCPBioSim/BSS-alchemistry-workshop ) | |
65+ | [ bss-fep] ( https://github.com/CCPBioSim/BSS_FEP_workshop_2022 ) | |
66+ | [ biosimspace-workshop] ( https://github.com/CCPBioSim/biosimspace-workshop ) | |
6267| [ codeentropy] ( https://github.com/CCPBioSim/codeentropy-workshop ) | Needs work to modernise for new released code |
6368| [ crossflow] ( https://github.com/CCPBioSim/crossflow-workshop ) | Needs work to modernise - also requires HPC accounts to run in current form |
6469| [ feanalysis] ( https://github.com/CCPBioSim/feanalysis-workshop ) | |
@@ -68,7 +73,7 @@ These container repositories are obsolete or require work to modernise them.
6873| [ longbow] ( https://github.com/CCPBioSim/longbow-workshop ) | Needs work to modernise - also requires HPC accounts so difficult to run at home |
6974| [ markov-state-modeling] ( https://github.com/CCPBioSim/msm-workshop ) | |
7075| [ md] ( https://github.com/CCPBioSim/md-workshop ) | |
71- | [ openff] ( https://github.com/CCPBioSim/openff-workshop ) | Older OpenFF workshop from 2023, has some nice material but needs work to get it working with modern nemd |
76+ | [ openff] ( https://github.com/CCPBioSim/openff-workshop ) | Older OpenFF workshop from 2023, has some nice material but needs work to get it working with modern mdanalysis-ml-workshop |
7277| [ propka] ( https://github.com/CCPBioSim/propka-workshop ) | |
7378| [ xswaps] ( https://github.com/CCPBioSim/xswaps-workshop ) | |
7479
0 commit comments