From 0f112cfeb74845b5587a067ab646e45da6751e37 Mon Sep 17 00:00:00 2001 From: James Gebbie-Rayet Date: Thu, 27 Aug 2026 15:00:15 +0100 Subject: [PATCH 1/2] Pin aiida-core version to 2.6.3 in Dockerfile --- docker/Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docker/Dockerfile b/docker/Dockerfile index 91f9c89..73f3b3c 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -26,7 +26,7 @@ USER $NB_USER WORKDIR $HOME # Python Dependencies for the md_workshop -RUN mamba install -c conda-forge -y aiida-core +RUN mamba install -c conda-forge -y aiida-core=2.6.3 RUN if [ "$TARGETPLATFORM" = "linux/amd64" ]; then \ mamba install conda-forge/linux-64::gromacs=2024.5=nompi_h5f56185_100 -y; \ elif [ "$TARGETPLATFORM" = "linux/arm64" ]; then \ From 66193e0a451fdb2806161c22bbef35dcef54cb9e Mon Sep 17 00:00:00 2001 From: James Gebbie-Rayet Date: Thu, 27 Aug 2026 15:14:14 +0100 Subject: [PATCH 2/2] Update aiida-core version to 2.7.5 in Dockerfile --- docker/Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docker/Dockerfile b/docker/Dockerfile index 73f3b3c..37750fa 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -26,7 +26,7 @@ USER $NB_USER WORKDIR $HOME # Python Dependencies for the md_workshop -RUN mamba install -c conda-forge -y aiida-core=2.6.3 +RUN mamba install -c conda-forge -y aiida-core=2.7.5 RUN if [ "$TARGETPLATFORM" = "linux/amd64" ]; then \ mamba install conda-forge/linux-64::gromacs=2024.5=nompi_h5f56185_100 -y; \ elif [ "$TARGETPLATFORM" = "linux/arm64" ]; then \