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Fix for training week deployment #57

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Merged
jimboid merged 4 commits into from
Sep 18, 2026
Merged

Fix for training week deployment #57

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0c01581
fix for broken build
jimboid Sep 18, 2026
b7460fc
Update Dockerfile
jimboid Sep 18, 2026
62a3e35
Fix badge URL for latest container version
jimboid Sep 18, 2026
24eac0b
add fake registration
jimboid Sep 18, 2026
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1 change: 1 addition & 0 deletions .htmd/.registered-htmd/registration
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Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
{"name":"test","email":"test@test.com","institution":"test","city":"test","country":"test","product":"htmd","code":375364522}
2 changes: 1 addition & 1 deletion README.md
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@@ -1,7 +1,7 @@
# CCPBioSim DNA Workshop

[![ci](https://github.com/ccpbiosim/dna-workshop/actions/workflows/build.yaml/badge.svg?branch=main)](https://github.com/ccpbiosim/dna-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.dna-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple)](https://github.com/ccpbiosim/dna-workshop/pkgs/container/dna-workshop)
[![latest](https://img.shields.io/badge/dynamic/json?url=https%3A%2F%2Fccpbiosim.github.io%2Fassets.json&query=%24.containers.dna-workshop.latest&labelColor=grey&logo=github&logoColor=white&label=latest&color=purple)](https://github.com/ccpbiosim/dna-workshop/pkgs/container/dna-workshop)
[![issues](https://img.shields.io/github/issues/ccpbiosim/dna-workshop?logo=github&labelColor=grey)](https://github.com/CCPBioSim/dna-workshop/issues)
[![pr](https://img.shields.io/github/issues-pr/ccpbiosim/dna-workshop?logo=github&labelColor=grey)](https://github.com/CCPBioSim/dna-workshop/pulls)

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11 changes: 9 additions & 2 deletions docker/Dockerfile
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Expand Up @@ -9,7 +9,14 @@ USER $NB_USER
WORKDIR $HOME

# Install workshop deps
RUN conda install -c acellera -c conda-forge ambertools htmd=2.5.7 matplotlib mdtraj nglview numpy=2.3.5 -y
RUN conda install -y -c conda-forge -c acellera \
conda-forge::matplotlib=3.11.2 \
conda-forge::mdtraj=1.11.1 \
conda-forge::numpy=2.4.6 \
conda-forge::ambertools=24.8 \
conda-forge::nglview=4.0.1 \
conda-forge::ipywidgets=8.1.9 \
acellera::htmd

COPY docker/fix-nglview.sh /tmp/fix-nglview.sh
RUN bash /tmp/fix-nglview.sh
Expand All @@ -18,7 +25,7 @@ RUN bash /tmp/fix-nglview.sh
COPY --chown=1000:100 . .
RUN rm -rf requirements.txt LICENSE README.md docker .git .github tested_files

RUN wget https://www.hecbiosim.ac.uk/file-store/tw2025-dna-workshop/01_Prod-0.nc && \
RUN wget https://file-store.ccpbiosim.org/tw2025-dna-workshop/01_Prod-0.nc && \
mv 01_Prod-0.nc data/

# Copy updated lab workspace
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