From 09e54d5529d56ed8ee88eb5757341c3a09942629 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Thu, 25 Jun 2026 12:35:51 +0200
Subject: [PATCH 01/19] Add new pyiron_workflow docker

---
 .github/workflows/push.yml      | 42 +++++++++++++++++++++++++-
 .github/workflows/testing.yml   | 32 ++++++++++++++++++++
 pyiron_workflow/Dockerfile      | 52 +++++++++++++++++++++++++++++++++
 pyiron_workflow/apt.txt         |  3 ++
 pyiron_workflow/environment.yml | 18 ++++++++++++
 pyiron_workflow/test/import.py  |  2 ++
 6 files changed, 148 insertions(+), 1 deletion(-)
 create mode 100644 pyiron_workflow/Dockerfile
 create mode 100644 pyiron_workflow/apt.txt
 create mode 100644 pyiron_workflow/environment.yml
 create mode 100644 pyiron_workflow/test/import.py

diff --git a/.github/workflows/push.yml b/.github/workflows/push.yml
index 11e11e12..730bda55 100644
--- a/.github/workflows/push.yml
+++ b/.github/workflows/push.yml
@@ -61,8 +61,43 @@ jobs:
         with:
           path: environment/*.yml
           key: all_env_${{ steps.date.outputs.date }}$
+  build_pyiron_workflow:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/checkout@v4
+        with:
+          repository: https://github.com/pyiron-workshop/DPG-tutorial-2025.git
+          path: pyiron_workflow/DPG-tutorial-2025
+      - uses: actions/checkout@v4
+        with:
+          repository: https://github.com/samwaseda/tensile_test.git
+          path: pyiron_workflow/tensile_test
+      - name: Get current date
+        id: date
+        run: echo "date=$(date +%F)" >> $GITHUB_OUTPUT
+      - name: Login to DockerHub Registry
+        run: echo ${{ secrets.DOCKERHUB_PASSWORD }} | docker login -u ${{ secrets.DOCKERHUB_USERNAME }} --password-stdin
+      - name: Build pyiron/pyiron_workflow
+        timeout-minutes: 10
+        run: |
+          docker build -t pyiron/pyiron_workflow:latest pyiron_workflow/
+          docker tag pyiron/pyiron_workflow:latest pyiron/pyiron_workflow:"$(date +%F)"
+      # Publish
+      - run: docker images
+      - run: docker push pyiron/pyiron_workflow:latest
+      - run: docker push pyiron/pyiron_workflow:"$(date +%F)"
+      # Export Environments
+      - run: mkdir -p environment; chmod 777 environment
+      - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/pyiron_workflow /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_workflow_$(date +%F).yml;'
+      - run: ls -al environment
+      - name: cache
+        uses: actions/cache/save@v4
+        with:
+          path: environment/*.yml
+          key: pyiron_workflow_env_${{ steps.date.outputs.date }}$
   release:
-    needs: [build]
+    needs: [build, build_pyiron_workflow]
     runs-on: ubuntu-latest
     steps:
       - uses: actions/checkout@v4
@@ -75,6 +110,11 @@ jobs:
           tag: ${{ steps.date.outputs.date }}
           tag_exists_error: false
           message: ""
+      - name: cache_cmti
+        uses: actions/cache/restore@v4
+        with:
+          path: environment/*.yml
+          key: pyiron_workflow_env_${{ steps.date.outputs.date }}$
       - name: cache
         uses: actions/cache/restore@v4
         with:
diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
index 8b0ce2ea..b91ac8a7 100644
--- a/.github/workflows/testing.yml
+++ b/.github/workflows/testing.yml
@@ -100,6 +100,38 @@ jobs:
         with:
           path: environment/*.yml
           key: all_env_-${{ steps.date.outputs.date }}
+  build_pyiron_workflow:
+    needs: [pip_check]
+    runs-on: ubuntu-latest
+    steps:
+      - name: Get current date
+        id: date
+        run: echo "date=$(date +%F)" >> $GITHUB_OUTPUT
+      - uses: actions/checkout@v4
+      - uses: actions/checkout@v4
+        with:
+          repository: https://github.com/pyiron-workshop/DPG-tutorial-2025.git
+          path: pyiron_workflow/DPG-tutorial-2025
+      - uses: actions/checkout@v4
+        with:
+          repository: https://github.com/samwaseda/tensile_test.git
+          path: pyiron_workflow/tensile_test
+      - name: Build pyiron/pyiron_workflow
+        timeout-minutes: 15
+        run: |
+          docker build -t pyiron/pyiron_workflow:latest pyiron_workflow/
+          docker tag pyiron/pyiron_workflow:latest pyiron/pyiron_workflow:"$(date +%F)"
+      - run: docker images
+      - run: mkdir -p environment; chmod 777 environment
+      - run: docker run -v $(pwd)/environment:/home/jovyan/ --rm pyiron/pyiron_workflow /bin/bash -c 'source /opt/conda/bin/activate; conda env export > /home/jovyan/pyiron_workflow_$(date +%F).yml;'
+      - name: cache
+        uses: actions/cache/save@v4
+        with:
+          path: environment/*.yml
+          key: pyiron_workflow_-${{ steps.date.outputs.date }}
+      - name: test pyiron/pyiron_workflow
+        run: |
+          docker run -v $(pwd)/pyiron_workflow/test:/home/jovyan/test --rm pyiron/pyiron_workflow /bin/bash -c 'source /opt/conda/bin/activate; python test/import.py;'
   check:
     needs: [build]
     runs-on: ubuntu-latest
diff --git a/pyiron_workflow/Dockerfile b/pyiron_workflow/Dockerfile
new file mode 100644
index 00000000..e6e35381
--- /dev/null
+++ b/pyiron_workflow/Dockerfile
@@ -0,0 +1,52 @@
+ARG ROOT_IMAGE=quay.io/jupyter/base-notebook:82d322f00937 AS root_image
+FROM $ROOT_IMAGE
+
+MAINTAINER Niklas Siemer <n.siemer@mpi-susmat.de>
+
+ARG DOCKER_UID="1000"
+ARG DOCKER_GID="100"
+
+# Configure environment
+ENV CONDA_DIR=/opt/conda \
+    SHELL=/bin/bash \
+    LC_ALL=en_US.UTF-8 \
+    LANG=en_US.UTF-8 \
+    LANGUAGE=en_US.UTF-8 \
+    DOCKER_UID=$DOCKER_UID \
+    DOCKER_GID=$DOCKER_GID \
+    HOME=/home/$NB_USER \
+    OMPI_MCA_plm=isolated \
+    OMPI_MCA_rmaps_base_oversubscribe=yes \
+    OMPI_MCA_btl_vader_single_copy_mechanism=none
+
+# apt installation as root
+USER root
+
+# copy list of apt packages to be installed  
+COPY apt.txt /tmp/
+
+# install the packages and clean up
+RUN apt-get update -y &&\
+    xargs -a /tmp/apt.txt apt-get install -y &&\
+    apt-get clean &&\
+    rm /tmp/apt.txt 
+
+# install conda packages as $DOCKER_USER
+USER ${DOCKER_UID}
+WORKDIR ${HOME}
+ARG PYTHON_VERSION=default
+
+COPY . ${HOME}/
+RUN mamba env update -n base -f ${HOME}/environment.yml && \
+    mamba clean --all -f -y && \
+    mamba list
+
+# Fix permissions on /etc/jupyter as root
+USER root
+RUN fix-permissions /etc/jupyter/ &&\
+    fix-permissions ${HOME} && \
+    fix-permissions ${CONDA_DIR}
+
+# switch back to DOCKER_USER
+USER $DOCKER_UID
+WORKDIR $HOME
diff --git a/pyiron_workflow/apt.txt b/pyiron_workflow/apt.txt
new file mode 100644
index 00000000..597959dc
--- /dev/null
+++ b/pyiron_workflow/apt.txt
@@ -0,0 +1,3 @@
+libgl1
+libglx-mesa0
+patch
diff --git a/pyiron_workflow/environment.yml b/pyiron_workflow/environment.yml
new file mode 100644
index 00000000..6ce4d4c9
--- /dev/null
+++ b/pyiron_workflow/environment.yml
@@ -0,0 +1,18 @@
+channels:
+  - conda-forge
+  - nodefaults
+dependencies:
+  - jupyterlab
+  - python =3.11
+  - numpy >1.20,<2
+  - ase =3.27.0
+  - damask =3.0.2
+  - requests =2.32.4
+  - matplotlib
+  - pyiron_atomistics =0.7
+  - pyiron_workflow =0.12.0
+  - pyironflow =0.0.9
+  - pip
+  - pip:
+    - git+https://github.com/pmrv/python-ace.git
+    - tensorpotential ==0.4.5
diff --git a/pyiron_workflow/test/import.py b/pyiron_workflow/test/import.py
new file mode 100644
index 00000000..74cd6672
--- /dev/null
+++ b/pyiron_workflow/test/import.py
@@ -0,0 +1,2 @@
+from pyiron import Project
+Project('.').create.structure.bulk("Fe").repeat(2).plot3d()

From aa3cd553ac4f9a036fc24e2e037c873271ca6f8e Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Thu, 25 Jun 2026 17:15:34 +0200
Subject: [PATCH 02/19] checkout with {owner}/{repo}

---
 .github/workflows/push.yml    | 4 ++--
 .github/workflows/testing.yml | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/push.yml b/.github/workflows/push.yml
index 730bda55..3189972c 100644
--- a/.github/workflows/push.yml
+++ b/.github/workflows/push.yml
@@ -67,11 +67,11 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/checkout@v4
         with:
-          repository: https://github.com/pyiron-workshop/DPG-tutorial-2025.git
+          repository: pyiron-workshop/DPG-tutorial-2025
           path: pyiron_workflow/DPG-tutorial-2025
       - uses: actions/checkout@v4
         with:
-          repository: https://github.com/samwaseda/tensile_test.git
+          repository: samwaseda/tensile_test
           path: pyiron_workflow/tensile_test
       - name: Get current date
         id: date
diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
index b91ac8a7..1fd4bbc2 100644
--- a/.github/workflows/testing.yml
+++ b/.github/workflows/testing.yml
@@ -110,11 +110,11 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/checkout@v4
         with:
-          repository: https://github.com/pyiron-workshop/DPG-tutorial-2025.git
+          repository: pyiron-workshop/DPG-tutorial-2025
           path: pyiron_workflow/DPG-tutorial-2025
       - uses: actions/checkout@v4
         with:
-          repository: https://github.com/samwaseda/tensile_test.git
+          repository: samwaseda/tensile_test
           path: pyiron_workflow/tensile_test
       - name: Build pyiron/pyiron_workflow
         timeout-minutes: 15

From 07f573e70c487542fdae0d9316a6905c0a1f870b Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Thu, 25 Jun 2026 17:53:47 +0200
Subject: [PATCH 03/19] remove python pin

---
 pyiron_workflow/environment.yml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/pyiron_workflow/environment.yml b/pyiron_workflow/environment.yml
index 6ce4d4c9..7a167249 100644
--- a/pyiron_workflow/environment.yml
+++ b/pyiron_workflow/environment.yml
@@ -3,7 +3,6 @@ channels:
   - nodefaults
 dependencies:
   - jupyterlab
-  - python =3.11
   - numpy >1.20,<2
   - ase =3.27.0
   - damask =3.0.2

From 81944b61ee0abd4303f01433aa8f9e084c45b5c5 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Thu, 25 Jun 2026 19:33:56 +0200
Subject: [PATCH 04/19] decrease ase to fix env

---
 pyiron_workflow/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_workflow/environment.yml b/pyiron_workflow/environment.yml
index 7a167249..77361c72 100644
--- a/pyiron_workflow/environment.yml
+++ b/pyiron_workflow/environment.yml
@@ -4,7 +4,7 @@ channels:
 dependencies:
   - jupyterlab
   - numpy >1.20,<2
-  - ase =3.27.0
+  - ase =3.25.0
   - damask =3.0.2
   - requests =2.32.4
   - matplotlib

From 1a0fbb8b61776be7e7b19214e100fa974b11bc7a Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Thu, 25 Jun 2026 19:56:17 +0200
Subject: [PATCH 05/19] add git to the env

---
 pyiron_workflow/environment.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/pyiron_workflow/environment.yml b/pyiron_workflow/environment.yml
index 77361c72..43641050 100644
--- a/pyiron_workflow/environment.yml
+++ b/pyiron_workflow/environment.yml
@@ -12,6 +12,7 @@ dependencies:
   - pyiron_workflow =0.12.0
   - pyironflow =0.0.9
   - pip
+  - git
   - pip:
     - git+https://github.com/pmrv/python-ace.git
     - tensorpotential ==0.4.5

From 12e0ceb3d3be6e4cd3bd6af1b0ec760d1ae23692 Mon Sep 17 00:00:00 2001
From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com>
Date: Thu, 25 Jun 2026 18:07:58 +0000
Subject: [PATCH 06/19] Move pyiron_workflow git dependency to apt packages

---
 pyiron_workflow/apt.txt         | 1 +
 pyiron_workflow/environment.yml | 1 -
 2 files changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_workflow/apt.txt b/pyiron_workflow/apt.txt
index 597959dc..b852521d 100644
--- a/pyiron_workflow/apt.txt
+++ b/pyiron_workflow/apt.txt
@@ -1,3 +1,4 @@
 libgl1
 libglx-mesa0
 patch
+git
diff --git a/pyiron_workflow/environment.yml b/pyiron_workflow/environment.yml
index 43641050..77361c72 100644
--- a/pyiron_workflow/environment.yml
+++ b/pyiron_workflow/environment.yml
@@ -12,7 +12,6 @@ dependencies:
   - pyiron_workflow =0.12.0
   - pyironflow =0.0.9
   - pip
-  - git
   - pip:
     - git+https://github.com/pmrv/python-ace.git
     - tensorpotential ==0.4.5

From 42fcde892f9e044fbdc5c823756ac63d028e09b2 Mon Sep 17 00:00:00 2001
From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com>
Date: Thu, 25 Jun 2026 18:20:58 +0000
Subject: [PATCH 07/19] Fix pyiron_workflow build by updating tensorpotential
 pin

---
 pyiron_workflow/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_workflow/environment.yml b/pyiron_workflow/environment.yml
index 77361c72..583e3e77 100644
--- a/pyiron_workflow/environment.yml
+++ b/pyiron_workflow/environment.yml
@@ -14,4 +14,4 @@ dependencies:
   - pip
   - pip:
     - git+https://github.com/pmrv/python-ace.git
-    - tensorpotential ==0.4.5
+    - tensorpotential ==0.5.9

From 0d9af20b360e1976b4b2e9f3d976d75f3b45106d Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Thu, 25 Jun 2026 21:32:49 +0200
Subject: [PATCH 08/19] Revert "Fix pyiron_workflow build by updating
 tensorpotential pin"

This reverts commit 42fcde892f9e044fbdc5c823756ac63d028e09b2.
---
 pyiron_workflow/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_workflow/environment.yml b/pyiron_workflow/environment.yml
index 583e3e77..77361c72 100644
--- a/pyiron_workflow/environment.yml
+++ b/pyiron_workflow/environment.yml
@@ -14,4 +14,4 @@ dependencies:
   - pip
   - pip:
     - git+https://github.com/pmrv/python-ace.git
-    - tensorpotential ==0.5.9
+    - tensorpotential ==0.4.5

From 8db268dd4029fd13050386656cb13cda2b518b19 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 26 Jun 2026 10:27:13 +0200
Subject: [PATCH 09/19] Use python3.11 docker base image

---
 pyiron_workflow/Dockerfile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_workflow/Dockerfile b/pyiron_workflow/Dockerfile
index e6e35381..3c1eea0c 100644
--- a/pyiron_workflow/Dockerfile
+++ b/pyiron_workflow/Dockerfile
@@ -1,4 +1,4 @@
-ARG ROOT_IMAGE=quay.io/jupyter/base-notebook:82d322f00937 AS root_image
+ARG ROOT_IMAGE=quay.io/jupyter/base-notebook:b74418220768 AS root_image
 FROM $ROOT_IMAGE
 
 MAINTAINER Niklas Siemer <n.siemer@mpi-susmat.de>

From b3095ccfc7c46730878dfccc5ee37ab731ebbce8 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 26 Jun 2026 11:04:11 +0200
Subject: [PATCH 10/19] add cmake

---
 pyiron_workflow/apt.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/pyiron_workflow/apt.txt b/pyiron_workflow/apt.txt
index b852521d..8997773d 100644
--- a/pyiron_workflow/apt.txt
+++ b/pyiron_workflow/apt.txt
@@ -1,4 +1,5 @@
 libgl1
+cmake
 libglx-mesa0
 patch
 git

From 4f24dbf1f41656c9e3acabbf6e764695c6914fd6 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 26 Jun 2026 11:14:23 +0200
Subject: [PATCH 11/19] add compilers

---
 pyiron_workflow/apt.txt | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/pyiron_workflow/apt.txt b/pyiron_workflow/apt.txt
index 8997773d..cf78b7bc 100644
--- a/pyiron_workflow/apt.txt
+++ b/pyiron_workflow/apt.txt
@@ -1,5 +1,7 @@
 libgl1
 cmake
+gcc
+g++
 libglx-mesa0
 patch
 git

From 0806ee91cebf1b29097652a0a002bcc604f7c236 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 26 Jun 2026 11:31:53 +0200
Subject: [PATCH 12/19] test Project from pyiron_atomistics

---
 pyiron_workflow/test/import.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_workflow/test/import.py b/pyiron_workflow/test/import.py
index 74cd6672..9c0493b2 100644
--- a/pyiron_workflow/test/import.py
+++ b/pyiron_workflow/test/import.py
@@ -1,2 +1,2 @@
-from pyiron import Project
+from pyiron_atomistics import Project
 Project('.').create.structure.bulk("Fe").repeat(2).plot3d()

From fcb110500edd447071de29ea9f3c298a42261888 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 26 Jun 2026 11:59:54 +0200
Subject: [PATCH 13/19] Disable database in .pyiron

---
 pyiron_workflow/Dockerfile    | 3 ++-
 pyiron_workflow/pyiron_config | 4 ++++
 2 files changed, 6 insertions(+), 1 deletion(-)
 create mode 100644 pyiron_workflow/pyiron_config

diff --git a/pyiron_workflow/Dockerfile b/pyiron_workflow/Dockerfile
index 3c1eea0c..937df442 100644
--- a/pyiron_workflow/Dockerfile
+++ b/pyiron_workflow/Dockerfile
@@ -39,7 +39,8 @@ ARG PYTHON_VERSION=default
 COPY . ${HOME}/
 RUN mamba env update -n base -f ${HOME}/environment.yml && \
     mamba clean --all -f -y && \
-    mamba list
+    mamba list && \
+    mv ${HOME}/pyiron_config ${HOME}/.pyiron
 
 # Fix permissions on /etc/jupyter as root
 USER root
diff --git a/pyiron_workflow/pyiron_config b/pyiron_workflow/pyiron_config
new file mode 100644
index 00000000..24797c17
--- /dev/null
+++ b/pyiron_workflow/pyiron_config
@@ -0,0 +1,4 @@
+[DEFAULT]
+PROJECT_CHECK_ENABLED = False
+DISABLE_DATABASE = True
+

From 1dd7868b1252dd1e04125b48e2c94c75d1aacf11 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 26 Jun 2026 12:22:25 +0200
Subject: [PATCH 14/19] Use all packages from other stacks as well

---
 pyiron_workflow/environment.yml | 22 ++++++++++++++++++++--
 1 file changed, 20 insertions(+), 2 deletions(-)

diff --git a/pyiron_workflow/environment.yml b/pyiron_workflow/environment.yml
index 77361c72..c05cef14 100644
--- a/pyiron_workflow/environment.yml
+++ b/pyiron_workflow/environment.yml
@@ -2,13 +2,31 @@ channels:
   - conda-forge
   - nodefaults
 dependencies:
-  - jupyterlab
+  - pyiron_base =0.15.1
+  - git =2.46.0
+  - mkl =2023.2.0
+  - pyiron =0.5.2
+  - pyiron_atomistics =0.7.20
+  - pyiron-data =0.0.30
+  - nglview =3.1.4
+  - lammps =2024.06.27=*openmpi*
+  - openkim-models =2021.01.28
+  - atomicrex =1.0.3
+  - runner =1.2
+  - structdbrest =0.0.1
+  - pyiron_potentialfit =0.3.7
+  - nbgitpuller =1.2.2
+  - python-ace =0.3.0
+  - calphy =1.4.3
+  - pyxtal =1.0.9
+  - sphinxdft =3.1
+  - gpaw =24.6.0=*openmpi*
+  - gpaw-data = 0.9.20000
   - numpy >1.20,<2
   - ase =3.25.0
   - damask =3.0.2
   - requests =2.32.4
   - matplotlib
-  - pyiron_atomistics =0.7
   - pyiron_workflow =0.12.0
   - pyironflow =0.0.9
   - pip

From 8aab048dfbd494ff87ea8052720564d553550055 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 26 Jun 2026 13:13:58 +0200
Subject: [PATCH 15/19] Increase timeout for pyiron/pyiron_workflow build

---
 .github/workflows/testing.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
index 1fd4bbc2..9148f6cb 100644
--- a/.github/workflows/testing.yml
+++ b/.github/workflows/testing.yml
@@ -117,7 +117,7 @@ jobs:
           repository: samwaseda/tensile_test
           path: pyiron_workflow/tensile_test
       - name: Build pyiron/pyiron_workflow
-        timeout-minutes: 15
+        timeout-minutes: 30
         run: |
           docker build -t pyiron/pyiron_workflow:latest pyiron_workflow/
           docker tag pyiron/pyiron_workflow:latest pyiron/pyiron_workflow:"$(date +%F)"

From f1ed4fe31c72a1f276f3a525b514437d11d2e223 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 26 Jun 2026 14:19:39 +0200
Subject: [PATCH 16/19] reduce number of added packages

---
 pyiron_workflow/environment.yml | 12 ++----------
 1 file changed, 2 insertions(+), 10 deletions(-)

diff --git a/pyiron_workflow/environment.yml b/pyiron_workflow/environment.yml
index c05cef14..4bceb6c4 100644
--- a/pyiron_workflow/environment.yml
+++ b/pyiron_workflow/environment.yml
@@ -2,26 +2,18 @@ channels:
   - conda-forge
   - nodefaults
 dependencies:
-  - pyiron_base =0.15.1
   - git =2.46.0
-  - mkl =2023.2.0
-  - pyiron =0.5.2
-  - pyiron_atomistics =0.7.20
+  - pyiron 
+  - pyiron_atomistics =0.7
   - pyiron-data =0.0.30
   - nglview =3.1.4
   - lammps =2024.06.27=*openmpi*
   - openkim-models =2021.01.28
-  - atomicrex =1.0.3
-  - runner =1.2
-  - structdbrest =0.0.1
-  - pyiron_potentialfit =0.3.7
   - nbgitpuller =1.2.2
   - python-ace =0.3.0
   - calphy =1.4.3
   - pyxtal =1.0.9
   - sphinxdft =3.1
-  - gpaw =24.6.0=*openmpi*
-  - gpaw-data = 0.9.20000
   - numpy >1.20,<2
   - ase =3.25.0
   - damask =3.0.2

From 335c4d188b04f08d4c67955a15dfc15e59c59c01 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 26 Jun 2026 15:10:15 +0200
Subject: [PATCH 17/19] Extend Docker build timeout to 60 minutes

Increased the timeout for building the Docker image to allow more time for completion.
---
 .github/workflows/testing.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
index 9148f6cb..43ec110d 100644
--- a/.github/workflows/testing.yml
+++ b/.github/workflows/testing.yml
@@ -117,7 +117,7 @@ jobs:
           repository: samwaseda/tensile_test
           path: pyiron_workflow/tensile_test
       - name: Build pyiron/pyiron_workflow
-        timeout-minutes: 30
+        timeout-minutes: 60
         run: |
           docker build -t pyiron/pyiron_workflow:latest pyiron_workflow/
           docker tag pyiron/pyiron_workflow:latest pyiron/pyiron_workflow:"$(date +%F)"

From e0e1048a983e336732902e684fc0448db7c1a0bf Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 26 Jun 2026 23:58:10 +0200
Subject: [PATCH 18/19] Aktualisieren von apt.txt

---
 pyiron_workflow/apt.txt | 2 --
 1 file changed, 2 deletions(-)

diff --git a/pyiron_workflow/apt.txt b/pyiron_workflow/apt.txt
index cf78b7bc..8997773d 100644
--- a/pyiron_workflow/apt.txt
+++ b/pyiron_workflow/apt.txt
@@ -1,7 +1,5 @@
 libgl1
 cmake
-gcc
-g++
 libglx-mesa0
 patch
 git

From 44d16cdeac0b0862f51ec8dfa5a08ff1ca6c3151 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 26 Jun 2026 23:58:35 +0200
Subject: [PATCH 19/19] Aktualisieren von environment.yml

---
 pyiron_workflow/environment.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/pyiron_workflow/environment.yml b/pyiron_workflow/environment.yml
index 4bceb6c4..6a739805 100644
--- a/pyiron_workflow/environment.yml
+++ b/pyiron_workflow/environment.yml
@@ -3,6 +3,7 @@ channels:
   - nodefaults
 dependencies:
   - git =2.46.0
+  - gxx
   - pyiron 
   - pyiron_atomistics =0.7
   - pyiron-data =0.0.30