Add pip check

.github/workflows/pipeline.yml

@@ -19,6 +19,23 @@ jobs:
         options: "--check --diff"
         src: ./example_workflows/quantum_espresso/qe_xml_parser/src/qe_xml_parser
 
+  pip_check:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        auto-update-conda: true
+        python-version: "3.12"
+        environment-file: binder/environment.yml
+        auto-activate-base: false
+    - name: Pip check
+      shell: bash -l {0}
+      run: |
+        pip install --no-deps --no-build-isolation -e python_workflow_definition
+        pip check
+
   nfdi4ing:
     runs-on: ubuntu-22.04
     steps:
@@ -32,7 +49,7 @@ jobs:
     - name: Installation and setup
       shell: bash -l {0}
       run: |
-        pip install -e python_workflow_definition
+        pip install --no-deps --no-build-isolation -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
         verdi presto --profile-name pwd
         sudo apt-get install -y $(cat binder/apt.txt)
@@ -67,8 +84,8 @@ jobs:
     - name: Installation and setup
       shell: bash -l {0}
       run: |
-        pip install -e example_workflows/quantum_espresso/qe_xml_parser
-        pip install -e python_workflow_definition
+        pip install --no-deps --no-build-isolation -e example_workflows/quantum_espresso/qe_xml_parser
+        pip install --no-deps --no-build-isolation -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
         verdi presto --profile-name pwd
     - name: Tests
@@ -95,7 +112,7 @@ jobs:
     - name: Installation and setup
       shell: bash -l {0}
       run: |
-        pip install -e python_workflow_definition
+        pip install --no-deps --no-build-isolation -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
         verdi presto --profile-name pwd
     - name: Tests

binder/environment.yml

@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - python =3.12
+- hatchling =1.27.0
+- httpcore =1.0.7
 - jobflow =0.1.19
 - pyiron_base =0.11.11
 - pygraphviz =1.14

python_workflow_definition/pyproject.toml

@@ -5,13 +5,26 @@ build-backend = "hatchling.build"
 [project]
 name = "python_workflow_definition"
 version = "0.0.1"
-description = "Python Workflow Definition for the Ab initio Description of Iron and Steel (ADIS2023): Digitalization and Workflows workshop"
+description = "Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron"
 authors = [
   { name = "Jan Janssen", email = "janssen@mpie.de" },
   { name = "Janine George", email = "janine.geogre@bam.de" },
   { name = "Julian Geiger", email = "julian.geiger@psi.ch" },
+  { name = "Xing Wang", email = "xing.wang@psi.ch" },
   { name = "Marnik Bercx", email = "marnik.bercx@psi.ch" },
   { name = "Christina Ertural", email = "christina.ertural@bam.de" },
 ]
-license = { text = "MIT" }
-dependencies = ["jobflow", "pyiron_base", "aiida-workgraph"]
+license = { file = "../LICENSE" }
+dependencies = [
+  "aiida-workgraph>=0.5.1,<=0.5.2",
+  "numpy>=1.21,<2",
+  "jobflow>=0.1.18,<=0.1.19",
+  "pyiron_base>=0.11.10,<=0.11.11",
+]
+
+[project.optional-dependencies]
+plot = [
+    "pygraphviz>=1.10,<=1.14",
+    "networkx>=2.8.8,<=3.4.2",
+    "ipython>=7.33.0,<=9.0.2",
+]