From eccdc8ff17e591418a7d61497144256cfbdd9a1a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 25 Apr 2025 09:06:09 +0200 Subject: [PATCH 1/8] Add pip check --- .github/workflows/pipeline.yml | 17 +++++++++++++++++ python_workflow_definition/pyproject.toml | 15 ++++++++++++++- 2 files changed, 31 insertions(+), 1 deletion(-) diff --git a/.github/workflows/pipeline.yml b/.github/workflows/pipeline.yml index d69c786..d2a200d 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 -e python_workflow_definition + pip check + nfdi4ing: runs-on: ubuntu-22.04 steps: diff --git a/python_workflow_definition/pyproject.toml b/python_workflow_definition/pyproject.toml index 1585352..5f75382 100644 --- a/python_workflow_definition/pyproject.toml +++ b/python_workflow_definition/pyproject.toml @@ -10,8 +10,21 @@ 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"] +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>=1.14,<=1.10", + "networkx>=3.4.2,<=2.8.8", + "ipython>=9.0.2,<=7.33.0", +] \ No newline at end of file From a63331a837b756052b91e0e18a21af501a9dfbde Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 25 Apr 2025 09:08:10 +0200 Subject: [PATCH 2/8] fix optional dependencies --- python_workflow_definition/pyproject.toml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/python_workflow_definition/pyproject.toml b/python_workflow_definition/pyproject.toml index 5f75382..01fedc8 100644 --- a/python_workflow_definition/pyproject.toml +++ b/python_workflow_definition/pyproject.toml @@ -24,7 +24,7 @@ dependencies = [ [project.optional-dependencies] plot = [ - "pygraphviz>=1.14,<=1.10", - "networkx>=3.4.2,<=2.8.8", - "ipython>=9.0.2,<=7.33.0", + "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 From 4be1d48347e6d3d4c1b097f8f1e54a48fb45716a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 25 Apr 2025 09:08:51 +0200 Subject: [PATCH 3/8] update description --- python_workflow_definition/pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python_workflow_definition/pyproject.toml b/python_workflow_definition/pyproject.toml index 01fedc8..53d6e36 100644 --- a/python_workflow_definition/pyproject.toml +++ b/python_workflow_definition/pyproject.toml @@ -5,7 +5,7 @@ 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" }, From c15186a8ba83c807d286922ef4bf836f22f2a689 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 25 Apr 2025 09:09:45 +0200 Subject: [PATCH 4/8] fix license --- python_workflow_definition/pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python_workflow_definition/pyproject.toml b/python_workflow_definition/pyproject.toml index 53d6e36..1562eb8 100644 --- a/python_workflow_definition/pyproject.toml +++ b/python_workflow_definition/pyproject.toml @@ -14,7 +14,7 @@ authors = [ { name = "Marnik Bercx", email = "marnik.bercx@psi.ch" }, { name = "Christina Ertural", email = "christina.ertural@bam.de" }, ] -license = { text = "MIT" } +license = { file = "LICENSE" } dependencies = [ "aiida-workgraph>=0.5.1,<=0.5.2", "numpy>=1.21,<2", From 98f613caf26c53386a8357a98805f059eccd1a1e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 25 Apr 2025 09:12:49 +0200 Subject: [PATCH 5/8] fix license file link --- python_workflow_definition/pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python_workflow_definition/pyproject.toml b/python_workflow_definition/pyproject.toml index 1562eb8..3f12642 100644 --- a/python_workflow_definition/pyproject.toml +++ b/python_workflow_definition/pyproject.toml @@ -14,7 +14,7 @@ authors = [ { name = "Marnik Bercx", email = "marnik.bercx@psi.ch" }, { name = "Christina Ertural", email = "christina.ertural@bam.de" }, ] -license = { file = "LICENSE" } +license = { file = "../LICENSE" } dependencies = [ "aiida-workgraph>=0.5.1,<=0.5.2", "numpy>=1.21,<2", From 93a8fb6810b808c14b66cc839a718cb0d88422b6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 25 Apr 2025 09:17:25 +0200 Subject: [PATCH 6/8] fix installation --- .github/workflows/pipeline.yml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/workflows/pipeline.yml b/.github/workflows/pipeline.yml index d2a200d..d165246 100644 --- a/.github/workflows/pipeline.yml +++ b/.github/workflows/pipeline.yml @@ -33,7 +33,7 @@ jobs: - name: Pip check shell: bash -l {0} run: | - pip install -e python_workflow_definition + pip install --no-deps --no-build-isolation -e python_workflow_definition pip check nfdi4ing: @@ -49,7 +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) @@ -84,8 +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 @@ -112,7 +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 From a57ec4ac00886c2e9b6bec615c6e0076cb0ce5bb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 25 Apr 2025 09:21:41 +0200 Subject: [PATCH 7/8] add hatchling as dependency --- binder/environment.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/binder/environment.yml b/binder/environment.yml index 108d325..e911cdb 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -2,6 +2,7 @@ channels: - conda-forge dependencies: - python =3.12 +- hatchling =1.27.0 - jobflow =0.1.19 - pyiron_base =0.11.11 - pygraphviz =1.14 From c7d1f441811b9ced99df34b3a3c8dafb558d6e5c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 25 Apr 2025 10:01:05 +0200 Subject: [PATCH 8/8] Add httpcore --- binder/environment.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/binder/environment.yml b/binder/environment.yml index e911cdb..703b746 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -3,6 +3,7 @@ channels: dependencies: - python =3.12 - hatchling =1.27.0 +- httpcore =1.0.7 - jobflow =0.1.19 - pyiron_base =0.11.11 - pygraphviz =1.14