Specify tags for reusable CI (#215)

.binder/environment.yml

@@ -1,21 +1,25 @@
 channels:
 - conda-forge
 dependencies:
-- ipycanvas
-- ipython
-- ipywidgets == 7.*
-- maggma >= 0.57.1
-- matplotlib
-- nglview <= 3.0.9
-- numpy
-- owlready2
-- pandas
-- pyiron_base
-- pyiron_atomistics >= 0.2.57
-- pyiron_gui >= 0.0.8
-- pyiron_ontology == 0.1.3
+- python >=3.10,<3.12
+- aimsgb =0.1.3
+- ipycanvas =0.13.2
+- ipython =8.24.0
+- ipywidgets =7.7.1
+- jupyterlab =3.6.7
+- matplotlib =3.8.4
+- nglview =3.0.8
+- numpy =1.26.4
+- openjdk =22.0.1
+- owlready2 =0.46
+- pandas =1.5.3
+- pyiron-data =0.0.27
+- pyiron_atomistics = 0.2.63
+- pyiron_base =0.5.33
+- pyiron_gui =0.0.8
+- pyiron_ontology =0.1.3
+- pymatgen =2023.5.10
 - ryvencore =0.3.1.1
-- seaborn
-- traitlets
-- python >= 3.8
-- lammps
+- seaborn =0.13.2
+- traitlets =5.14.3
+- lammps =2024.02.07

.ci_support/environment-notebooks.yml

@@ -1,5 +1,5 @@
 channels:
   - conda-forge
 dependencies:
-  - python >= 3.8
-  - lammps
+  - python >=3.10, <3.12
+  - lammps =2024.02.07

.ci_support/environment.yml

@@ -1,19 +1,24 @@
 channels:
   - conda-forge
 dependencies:
-  - ipycanvas
-  - ipython
-  - ipywidgets == 7.*
-  - maggma >= 0.57.1
-  - matplotlib
-  - nglview <= 3.0.9
-  - numpy
-  - owlready2
-  - pandas
-  - pyiron_base
-  - pyiron_atomistics >= 0.2.57
-  - pyiron_gui >= 0.0.8
-  - pyiron_ontology == 0.1.3
+  - python >=3.10,<3.12
+  - aimsgb =0.1.3
+  - ipycanvas =0.13.2
+  - ipython =8.24.0
+  - ipywidgets =7.7.1
+  - jupyterlab =3.6.7
+  - matplotlib =3.8.4
+  - nglview =3.0.8
+  - numpy =1.26.4
+  - openjdk =22.0.1
+  - owlready2 =0.46
+  - pandas =1.5.3
+  - pyiron-data =0.0.27
+  - pyiron_atomistics = 0.2.63
+  - pyiron_base =0.5.33
+  - pyiron_gui =0.0.8
+  - pyiron_ontology =0.1.3
+  - pymatgen =2023.5.10
   - ryvencore =0.3.1.1
-  - seaborn
-  - traitlets
+  - seaborn =0.13.2
+  - traitlets =5.14.3

.github/workflows/daily.yml

@@ -8,5 +8,7 @@ on:
 
 jobs:
   codeql:
-    uses: pyiron/actions/.github/workflows/tests-and-coverage.yml@main
-    secrets: inherit
+    uses: pyiron/actions/.github/workflows/[email protected]
+    secrets: inherit
+    with:
+      python-version: '3.11'

.github/workflows/dependabot-pr.yml

@@ -6,5 +6,5 @@ on:
 
 jobs:
   pyiron:
-    uses: pyiron/actions/.github/workflows/dependabot-pr.yml@main
+    uses: pyiron/actions/.github/workflows/dependabot-pr.yml@actions-3.1.0
     secrets: inherit

.github/workflows/pr-labeled.yml

@@ -8,5 +8,5 @@ on:
 
 jobs:
   pyiron:
-    uses: pyiron/actions/.github/workflows/pr-labeled.yml@main
+    uses: pyiron/actions/.github/workflows/pr-labeled.yml@actions-3.1.0
     secrets: inherit

.github/workflows/pr-target-opened.yml

@@ -8,5 +8,5 @@ on:
 
 jobs:
   pyiron:
-    uses: pyiron/actions/.github/workflows/pr-target-opened.yml@main
+    uses: pyiron/actions/.github/workflows/pr-target-opened.yml@actions-2.0.7
     secrets: inherit

.github/workflows/push-pull.yml

@@ -0,0 +1,19 @@
+# This runs jobs which pyiron modules should run on pushes or PRs to main
+
+name: Push-Pull
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  pyiron:
+    uses: pyiron/actions/.github/workflows/[email protected]
+    secrets: inherit
+    with:
+      notebooks-env-files: .ci_support/environment.yml .ci_support/environment-notebooks.yml
+      python-version: '3.11'
+      python-version-alt1: 'exclude'  # 3.11 is the main one now
+      python-version-alt3: 'exclude'  # Don't run on 3.8
+      unit-test-timeout-minutes: 20  # For windows, which seems a little slow

.github/workflows/release.yml

@@ -7,5 +7,5 @@ on:
 
 jobs:
   pyiron:
-    uses: pyiron/actions/.github/workflows/release.yml@main
+    uses: pyiron/actions/.github/workflows/release.yml@actions-3.1.0
     secrets: inherit

.github/workflows/weekly.yml

@@ -8,5 +8,5 @@ on:
 
 jobs:
   codeql:
-    uses: pyiron/actions/.github/workflows/codeql.yml@main
+    uses: pyiron/actions/.github/workflows/codeql.yml@actions-3.1.0
     secrets: inherit

docs/environment.yml

@@ -2,20 +2,29 @@ channels:
 - conda-forge
 dependencies:
 - ipykernel
+- myst-parser
 - nbsphinx
-- ipycanvas
-- ipython
-- ipywidgets == 7.*
-- maggma >= 0.57.1
-- matplotlib
-- nglview <= 3.0.9
-- numpy
-- owlready2
-- pandas
-- pyiron_base
-- pyiron_atomistics >= 0.2.57
-- pyiron_gui >= 0.0.8
-- pyiron_ontology == 0.1.3
+- sphinx-gallery
+- sphinx-rtd-theme
+- versioneer
+- python >=3.10,<3.12
+- aimsgb =0.1.3
+- ipycanvas =0.13.2
+- ipython =8.24.0
+- ipywidgets =7.7.1
+- jupyterlab =3.6.7
+- matplotlib =3.8.4
+- nglview =3.0.8
+- numpy =1.26.4
+- openjdk =22.0.1
+- owlready2 =0.46
+- pandas =1.5.3
+- pyiron-data =0.0.27
+- pyiron_atomistics = 0.2.63
+- pyiron_base =0.5.33
+- pyiron_gui =0.0.8
+- pyiron_ontology =0.1.3
+- pymatgen =2023.5.10
 - ryvencore =0.3.1.1
-- seaborn
-- traitlets
+- seaborn =0.13.2
+- traitlets =5.14.3

ironflow/model/dtypes.py

@@ -288,9 +288,9 @@ def __init__(
             default=default,
             doc=doc,
             _load_state=_load_state,
-            valid_classes=[float, np.floating]
-            if valid_classes is None
-            else valid_classes,
+            valid_classes=(
+                [float, np.floating] if valid_classes is None else valid_classes
+            ),
             allow_none=allow_none,
             batched=batched,
         )

ironflow/utils.py

@@ -1,6 +1,7 @@
 """
 Stuff that doesn't fit anywhere yet.
 """
+
 from __future__ import annotations
 
 from IPython.core.display import HTML

setup.py

@@ -22,29 +22,31 @@
         'License :: OSI Approved :: BSD License',
         'Intended Audience :: Science/Research',
         'Operating System :: OS Independent',
-        'Programming Language :: Python :: 3.9',
         'Programming Language :: Python :: 3.10',
         'Programming Language :: Python :: 3.11',
     ],
 
     keywords='pyiron',
     packages=find_packages(exclude=["*tests*", "*docs*", "*binder*", "*conda*", "*notebooks*", "*.ci_support*"]),
     install_requires=[
-        'ipycanvas',
-        'ipython',
-        'ipywidgets >= 7,< 8',
-        'matplotlib',
-        'maggma >= 0.57.1',
-        'nglview <= 3.0.9',
-        'numpy',
-        'owlready2',
-        'pyiron_base',
-        'pyiron_atomistics',
-        'pyiron_gui >= 0.0.8',
-        'pyiron_ontology == 0.1.3',
-        'ryvencore == 0.3.1.1 ',
-        'seaborn',
-        'traitlets',
+        'aimsgb ==0.1.3',
+        'ipycanvas ==0.13.2',
+        'ipython ==8.24.0',
+        'ipywidgets ==7.7.1',
+        'jupyterlab ==3.6.7',
+        'matplotlib ==3.8.4',
+        'nglview ==3.0.8',
+        'numpy ==1.26.4',
+        'owlready2 ==0.46',
+        'pandas ==1.5.3',
+        'pyiron_atomistics == 0.2.63',
+        'pyiron_base ==0.5.33',
+        'pyiron_gui <=0.0.8',
+        'pyiron_ontology ==0.1.3',
+        'pymatgen ==2023.5.10',
+        'ryvencore ==0.3.1.1',
+        'seaborn ==0.13.2',
+        'traitlets ==5.14.3',
     ],
     cmdclass=versioneer.get_cmdclass(),