From 2534ef04d782c800f44f74af1631f3f37c443e68 Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Mon, 15 Dec 2025 09:17:38 +0100 Subject: [PATCH 1/6] Update maintainer information to use LABEL --- base/Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/base/Dockerfile b/base/Dockerfile index 39488957..261577c3 100755 --- a/base/Dockerfile +++ b/base/Dockerfile @@ -2,7 +2,7 @@ ARG ROOT_CONTAINER=quay.io/jupyter/base-notebook:82d322f00937 ARG BASE_CONTAINER=$ROOT_CONTAINER FROM $BASE_CONTAINER -MAINTAINER Jan Janssen , Niklas Siemer +LABEL org.opencontainers.image.authors="Jan Janssen , Niklas Siemer " USER root From 307002755630243e34b1ef40766743d8e91daeb8 Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Mon, 15 Dec 2025 09:24:28 +0100 Subject: [PATCH 2/6] Update md maintainer information to use LABEL --- md/Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/md/Dockerfile b/md/Dockerfile index 6c3fa8c1..dbd8ce77 100755 --- a/md/Dockerfile +++ b/md/Dockerfile @@ -2,7 +2,7 @@ ARG ROOT_CONTAINER=pyiron/base:latest ARG BASE_CONTAINER=$ROOT_CONTAINER FROM $BASE_CONTAINER -MAINTAINER Jan Janssen , Muhammad Hassani +LABEL org.opencontainers.image.authors="Jan Janssen , Niklas Siemer " USER $DOCKER_UID WORKDIR $HOME From 74044a988f18257a3fbe106fb373269d3426ea92 Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Mon, 15 Dec 2025 09:24:49 +0100 Subject: [PATCH 3/6] Update pyiron maintainer information in Dockerfile --- pyiron/Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyiron/Dockerfile b/pyiron/Dockerfile index 957840f3..53d5a19b 100755 --- a/pyiron/Dockerfile +++ b/pyiron/Dockerfile @@ -2,7 +2,7 @@ ARG ROOT_CONTAINER=pyiron/md:latest ARG BASE_CONTAINER=$ROOT_CONTAINER FROM $BASE_CONTAINER -MAINTAINER Jan Janssen , Muhammad Hassani +LABEL org.opencontainers.image.authors="Jan Janssen , Niklas Siemer " USER $DOCKER_UID WORKDIR $HOME From aa168fec7176b069a3e48f0fcefe3ac6781e2ca1 Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Mon, 15 Dec 2025 09:25:15 +0100 Subject: [PATCH 4/6] Update potentialworkshop maintainer information in Dockerfile --- potentialworkshop/Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/potentialworkshop/Dockerfile b/potentialworkshop/Dockerfile index 1d8a6e60..af3bbe85 100755 --- a/potentialworkshop/Dockerfile +++ b/potentialworkshop/Dockerfile @@ -2,7 +2,7 @@ ARG ROOT_CONTAINER=pyiron/pyiron:latest ARG BASE_CONTAINER=$ROOT_CONTAINER FROM $BASE_CONTAINER -MAINTAINER Jan Janssen , Muhammad Hassani +LABEL org.opencontainers.image.authors="Jan Janssen , Niklas Siemer " USER $DOCKER_UID WORKDIR $HOME From 4a95f88ade69219b4fa80f4dc14625c2d1b77fc5 Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Mon, 15 Dec 2025 09:25:58 +0100 Subject: [PATCH 5/6] Update mpie_cmti maintainer information in Dockerfile --- mpie_cmti/Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mpie_cmti/Dockerfile b/mpie_cmti/Dockerfile index b5cf971b..74a96356 100755 --- a/mpie_cmti/Dockerfile +++ b/mpie_cmti/Dockerfile @@ -1,7 +1,7 @@ ARG ROOT_IMAGE=quay.io/jupyter/base-notebook:82d322f00937 AS root_image FROM $ROOT_IMAGE -MAINTAINER Jan Janssen , Marian Bruns +LABEL org.opencontainers.image.authors="Jan Janssen , Niklas Siemer " ARG DOCKER_UID="1000" ARG DOCKER_GID="100" From b72cf3b9b029830e281ef26392258a99a8bc0add Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Mon, 15 Dec 2025 10:53:56 +0100 Subject: [PATCH 6/6] Restrict matscipy version in environment.yml Restrict matscipy version to allow for pip check passing. --- md/environment.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/md/environment.yml b/md/environment.yml index dca11b9d..d9e386d6 100644 --- a/md/environment.yml +++ b/md/environment.yml @@ -4,6 +4,7 @@ channels: dependencies: - pyiron =0.5.2 - pyiron_atomistics =0.7.20 +- matscipy <1.2.0 # could be an indirect dependency of pyiron_atomistics, restrict to allow for a pip check passing environment build - pyiron-data =0.0.30 - nglview =3.1.4 - lammps =2024.06.27=*openmpi*