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base repository: pythonworkflow/python-workflow-definition
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base: python_workflow_definition-0.1.1
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head repository: pythonworkflow/python-workflow-definition
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compare: python_workflow_definition-0.1.2
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  • 14 commits
  • 37 files changed
  • 5 contributors

Commits on May 29, 2025

  1. Create CITATION.cff (#120) 

    * Create CITATION.cff

* Update README.md

* Update README.md
    @jan-janssen
    jan-janssen authored May 29, 2025
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Commits on Oct 21, 2025

  1. Follow standard directory structure (#129) 

    * Follow standard directory structure

* fix license

* Update environment.yml

* Update pipeline.yml

* Update environment.yml

* Update pipeline.yml

* Update environment.yml

* Update environment.yml
    @jan-janssen
    jan-janssen authored Oct 21, 2025
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  2. Update Quantum ESPRESSO to 7.4 (#125) 

    * Update environment.yml

* Add files via upload

* Follow standard directory structure (#129) (#133)

* Follow standard directory structure

* fix license

* Update environment.yml

* Update pipeline.yml

* Update environment.yml

* Update pipeline.yml

* Update environment.yml

* Update environment.yml
    @jan-janssen
    jan-janssen authored Oct 21, 2025
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  3. Update jobflow to 0.2.0 (#134) 

    * Update pyproject.toml

* Update environment.yml

* Update pyproject.toml

* Update environment.yml
    @jan-janssen
    jan-janssen authored Oct 21, 2025
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Commits on Oct 22, 2025

  1. [New WfMS] Implement Python Workflow Definition in pyiron_workflow (#111 

    )

* Implement Python Workflow Definition in pyiron_workflow

* black formatting

* bug fix

* add function to load workflow from JSOn - not working

* black formatting

* Add json-to-Workfow function

Signed-off-by: liamhuber <liamhuber@greyhavensolutions.com>

* Update python_workflow_definition/src/python_workflow_definition/pyiron_workflow.py

* merge Liam's changes

* black formatting

* update notebooks

* fix file name

* Add pyiron_workflow to all universal notebooks

* update notebooks for other workflow frameworks

* fix reuse of functions

* black formatting

* Add NFDI example

* dynamic get_dict() function

* dynamic get_list() function

* add s_ to input parameters

* uniquue child names

* silence validation

* handle special case of get_list()

* black formatting

* test quantum espresso export

* Add files via upload

* update write_workflow_json()

* black formatting

* update notebook

* Add files via upload

---------

Signed-off-by: liamhuber <liamhuber@greyhavensolutions.com>
Co-authored-by: liamhuber <liamhuber@greyhavensolutions.com>
Co-authored-by: Liam Huber <liam.huber@gmail.com>
    @jan-janssen @liamhuber
    3 people authored Oct 22, 2025
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  2. Update dependencies (#138) 

    * Update pyproject.toml

* Update environment.yml

* Update pyproject.toml

* Update environment.yml

* Update environment.yml

* Update environment.yml

* Update environment.yml

* Update environment.yml

* Update environment.yml
    @jan-janssen
    jan-janssen authored Oct 22, 2025
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Commits on Oct 23, 2025

  1. Upgrade to aiida-workgraph 0.7.4 (#136) 

    ---------

Co-authored-by: Julian Geiger <julian.geiger@gmx.net>
Co-authored-by: superstar54 <xingwang1991@gmail.com>
    @jan-janssen @GeigerJ2 @superstar54
    3 people authored Oct 23, 2025
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Commits on Oct 24, 2025

  1. Update to quantum ESPRESSO 7.5 (#143) 

    * Update environment.yml

* Add files via upload
    @jan-janssen
    jan-janssen authored Oct 24, 2025
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  2. pyiron_base update to 0.15.5 (#135) 

    * Update pyproject.toml

* Update environment.yml

* Update environment.yml

* Update environment.yml

* Update pyiron_base.py

* Update environment.yml

* Update environment.yml

* Update pyiron_base.py

* test with latest version

* Update environment.yml

* Add files via upload
    @jan-janssen
    jan-janssen authored Oct 24, 2025
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  3. Update citation (#144) 

    * Update README.md

* Update README.md

* Update CITATION.cff
    @jan-janssen
    jan-janssen authored Oct 24, 2025
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Commits on Dec 4, 2025

  1. Update dependencies (#148) 

    * Update dependencies

* Update pyproject.toml

* Update pyproject.toml

* Update environment.yml

* Update environment.yml

* Update environment.yml

* Update environment.yml

* Update environment.yml
    @jan-janssen
    jan-janssen authored Dec 4, 2025
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  2. Fix pypi package release

    @jan-janssen
    jan-janssen authored Dec 4, 2025
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  3. Update version number

    @jan-janssen
    jan-janssen authored Dec 4, 2025
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  4. Fix output directory

    @jan-janssen
    jan-janssen authored Dec 4, 2025
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