From 0c015815dc88fb69123b9c583246f66a00d4089e Mon Sep 17 00:00:00 2001 From: James Gebbie-Rayet Date: Fri, 18 Sep 2026 20:00:55 +0100 Subject: [PATCH 1/4] fix for broken build --- docker/Dockerfile | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/docker/Dockerfile b/docker/Dockerfile index ec8c937..3db66a9 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -9,7 +9,15 @@ 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 -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 @@ -18,7 +26,7 @@ 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 From b7460fc5405b872d4e5142cc5a940af333230620 Mon Sep 17 00:00:00 2001 From: James Gebbie-Rayet Date: Fri, 18 Sep 2026 20:02:06 +0100 Subject: [PATCH 2/4] Update Dockerfile --- docker/Dockerfile | 1 - 1 file changed, 1 deletion(-) diff --git a/docker/Dockerfile b/docker/Dockerfile index 3db66a9..55bfc6a 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -9,7 +9,6 @@ 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 \ From 62a3e3579a8c33686a92d0c30f9bede26e6c90e3 Mon Sep 17 00:00:00 2001 From: James Gebbie-Rayet Date: Fri, 18 Sep 2026 20:03:16 +0100 Subject: [PATCH 3/4] Fix badge URL for latest container version Updated the badge URL for the latest container version. --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 18b8654..20ae35d 100644 --- a/README.md +++ b/README.md @@ -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) From 24eac0bb10184d1c338e7f66b5314fd9a995f954 Mon Sep 17 00:00:00 2001 From: James Gebbie-Rayet Date: Fri, 18 Sep 2026 20:25:41 +0100 Subject: [PATCH 4/4] add fake registration --- .htmd/.registered-htmd/registration | 1 + 1 file changed, 1 insertion(+) create mode 100644 .htmd/.registered-htmd/registration diff --git a/.htmd/.registered-htmd/registration b/.htmd/.registered-htmd/registration new file mode 100644 index 0000000..cba659d --- /dev/null +++ b/.htmd/.registered-htmd/registration @@ -0,0 +1 @@ +{"name":"test","email":"test@test.com","institution":"test","city":"test","country":"test","product":"htmd","code":375364522}