diff --git a/.github/workflows/pipeline.yml b/.github/workflows/pipeline.yml index d69c786..d165246 100644 --- a/.github/workflows/pipeline.yml +++ b/.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 diff --git a/binder/environment.yml b/binder/environment.yml index 108d325..703b746 100644 --- a/binder/environment.yml +++ b/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 diff --git a/python_workflow_definition/pyproject.toml b/python_workflow_definition/pyproject.toml index 1585352..3f12642 100644 --- a/python_workflow_definition/pyproject.toml +++ b/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", +] \ No newline at end of file