From 164537e47985034d9731d50aff324b752d00a4d5 Mon Sep 17 00:00:00 2001 From: James Gebbie-Rayet Date: Mon, 23 Mar 2026 21:38:31 +0000 Subject: [PATCH 1/2] Update Dockerfile --- docker/Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docker/Dockerfile b/docker/Dockerfile index 9906c83..e4bfcfe 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -9,7 +9,7 @@ USER $NB_USER WORKDIR $HOME # Install workshop deps -RUN mamba install -c acellera -c conda-forge ambertools htmd=2.5.7 matplotlib mdtraj nglview numpy=2.3.5 -y +RUN mamba install -c acellera -c conda-forge ambertools htmd=2.5.8 matplotlib mdtraj nglview numpy=2.3.5 -y # Get workshop files and move them to jovyan directory. COPY --chown=1000:100 . . From d607929ec0769090966bd63c04146096c097bb62 Mon Sep 17 00:00:00 2001 From: James Gebbie-Rayet Date: Mon, 23 Mar 2026 22:13:29 +0000 Subject: [PATCH 2/2] Update Dockerfile --- docker/Dockerfile | 1 + 1 file changed, 1 insertion(+) diff --git a/docker/Dockerfile b/docker/Dockerfile index e4bfcfe..8187907 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -9,6 +9,7 @@ USER $NB_USER WORKDIR $HOME # Install workshop deps +RUN pip install openbabel-wheel RUN mamba install -c acellera -c conda-forge ambertools htmd=2.5.8 matplotlib mdtraj nglview numpy=2.3.5 -y # Get workshop files and move them to jovyan directory.