Add lammps to the notebook env

.binder/environment.yml

@@ -10,3 +10,5 @@ dependencies:
 - pyiron_base
 - pyiron_atomistics >= 0.2.57
 - ryvencore
+- python >= 3.8
+- lammps

.binder/postBuild

@@ -1,10 +1,31 @@
 # pip install master
-pip install .
+pip install --no-deps .
+# Note: This produces build and ironflow.egg-info directories
 
 # clean up
 if [ -d "notebooks" ]; then
     mv notebooks/* .
 fi
 if [ -d "${HOME}/ironflow" ]; then
-    rm -r ${HOME}/.binder ${HOME}/.ci_support ${HOME}/.github ${HOME}/docs ${HOME}/ironflow ${HOME}/notebooks ${HOME}/LICENSE ${HOME}/MANIFEST.in ${HOME}/setup.cfg ${HOME}/setup.py ${HOME}/versioneer.py ${HOME}/CONTRIBUTING.rst ${HOME}/README.md ${HOME}/CODE_OF_CONDUCT.md
+    rm -r   ${HOME}/.binder \
+            ${HOME}/.ci_support \
+            ${HOME}/.github \
+            ${HOME}/build \
+            ${HOME}/docs \
+            ${HOME}/notebooks \
+            ${HOME}/ironflow \
+            ${HOME}/ironflow.egg-info \
+            ${HOME}/tests \
+            ${HOME}/.gitattributes \
+            ${HOME}/.gitignore \
+            ${HOME}/.gitpod \
+            ${HOME}/.readthedocs.yml \
+            ${HOME}/CODE_OF_CONDUCT.md \
+            ${HOME}/CONTRIBUTING.rst \
+            ${HOME}/LICENSE \
+            ${HOME}/MANIFEST.in \
+            ${HOME}/README.md \
+            ${HOME}/setup.cfg \
+            ${HOME}/setup.py \
+            ${HOME}/versioneer.py
 fi

.ci_support/environment-notebooks.yml

@@ -0,0 +1,5 @@
+channels:
+  - conda-forge
+dependencies:
+  - python >= 3.8
+  - lammps

.ci_support/exclude

@@ -0,0 +1 @@
+example_table.ipynb

.github/workflows/push-pull-main.yml

@@ -11,4 +11,6 @@ on:
 jobs:
   pyiron:
     uses: pyiron/actions/.github/workflows/push-pull-main.yml@main
-    secrets: inherit
+    secrets: inherit
+    with:
+      notebooks-env-files: .ci_support/environment.yml .ci_support/environment-notebooks.yml

docs/environment.yml

@@ -1,6 +1,7 @@
 channels:
 - conda-forge
 dependencies:
+- ipykernel
 - nbsphinx
 - ipycanvas
 - ipython