python_workflow_definition-0.1.4

What's Changed

• Update pydantic limits by @jan-janssen in #169
• Update jobflow to 0.3.1 by @jan-janssen in #171
• Update cwl to 3.1.20260108082145 by @jan-janssen in #172
• Update aiida-workgraph to 0.8.1 by @jan-janssen in #170

Full Changelog: python_workflow_definition-0.1.3...python_workflow_definition-0.1.4

python_workflow_definition-0.1.3

What's Changed

• Add unit tests by @jan-janssen in #150
• feat: Add unit tests for the plot module by @google-labs-jules[bot] in #153
• Add Unit Tests for Pydantic Models by @google-labs-jules[bot] in #152
• Use Codecov to report coverage by @jan-janssen in #154
• Add tests for workflow frameworks by @jan-janssen in #155
• Add test for executorlib interface by @jan-janssen in #158
• Add test for python interface by @jan-janssen in #157
• Add pyiron_workflow test by @jan-janssen in #156
• Add test for Common Workflow Language interface by @jan-janssen in #159
• Update pyiron_base to 0.15.12 by @jan-janssen in #160
• Add example notebooks for executorlib by @jan-janssen in #161
• Fix the order of nodes for pyiron_base by @jan-janssen in #163
• Restrict input values by @liamhuber in #166
• Get version from git tag by @jan-janssen in #149

Full Changelog: python_workflow_definition-0.1.2...python_workflow_definition-0.1.3

python_workflow_definition-0.1.2

What's Changed

• Create CITATION.cff by @jan-janssen in #120
• Follow standard directory structure by @jan-janssen in #129
• Update Quantum ESPRESSO to 7.4 by @jan-janssen in #125
• Update jobflow to 0.2.0 by @jan-janssen in #134
• [New WfMS] Implement Python Workflow Definition in pyiron_workflow by @jan-janssen in #111
• Update dependencies by @jan-janssen in #138
• Test with aiida-workgraph 0.7.4 by @jan-janssen in #136
• Update to quantum ESPRESSO 7.5 by @jan-janssen in #143
• pyiron_base update to 0.15.5 by @jan-janssen in #135
• Update citation by @jan-janssen in #144
• Update dependencies by @jan-janssen in #148

Full Changelog: python_workflow_definition-0.1.1...python_workflow_definition-0.1.2

python_workflow_definition-0.1.1

What's Changed

• Move Workflow Management Systems to optional dependencies by @jan-janssen in #109
• Update pyiron_base to 0.12.0 by @jan-janssen in #108
• Aiida remove name parameter by @jan-janssen in #110
• Update notebooks by @jan-janssen in #113

Full Changelog: python_workflow_definition-0.1.0...python_workflow_definition-0.1.1

python_workflow_definition-0.1.0

What's Changed

• Conda set conda-remove-defaults: true by @jan-janssen in #84
• Add installation instructions by @jan-janssen in #85
• Test NFDI4Ing issue by @jan-janssen in #93
• Always define type in node definition by @jan-janssen in #92
• Implement input node names by @jan-janssen in #95
• Add result/output node by @jan-janssen in #96
• Add pydantic validation by @jan-janssen in #97
• Add version number to JSON format by @jan-janssen in #100
• NFDI: provide source path as external variable by @jan-janssen in #99
• Implement export to cwl by @jan-janssen in #98
• Extend arithmetic example by @jan-janssen in #101
• added explanatory text for the QE jobflow example by @QuantumChemist in #87
• Move CWL functionality to init by @jan-janssen in #102
• cwl.load_workflow_json -> cwl.pwd_to_cwl by @jan-janssen in #104
• Bump Version Number to 0.1.0 by @jan-janssen in #106

Full Changelog: python_workflow_definition-0.0.1...python_workflow_definition-0.1.0

python_workflow_definition-0.0.1

What's Changed

• fix continuous integration by @jan-janssen in #1
• reformat JSON file by @jan-janssen in #2
• Test on mybinder by @jan-janssen in #4
• Add jobflow test by @jan-janssen in #3
• Export from pyiron_base to jobflow by @jan-janssen in #5
• Fix jobflow loading pyiron_base by @jan-janssen in #6
• Add simple example by @jan-janssen in #7
• Fix bug in simple workflow by @jan-janssen in #9
• The simple workflow produced from pyiron_base is broken by @jan-janssen in #10
• Use JSON structure by @jan-janssen in #12
• Use dict keys as strings by @jan-janssen in #13
• Add aiida as requirement by @jan-janssen in #14
• Add pure python interface by @jan-janssen in #15
• Collect shared functionality in a shared module by @jan-janssen in #16
• Test Executorlib by @jan-janssen in #17
• Update pyiron_base by @jan-janssen in #21
• Use JSON conversion for ASE atoms by @jan-janssen in #20
• Use optimade to convert ASE atoms to JSON by @jan-janssen in #22
• Adjust index handling in pyiron to be compatible to aiida by @jan-janssen in #23
• Add AiiDA infrastructure by @GeigerJ2 in #11
• Fix mybinder aiida installation by @jan-janssen in #24
• Update Aiida workflow to show construction in notebook by @jan-janssen in #25
• Combine notebooks for exporting to other frameworks by @jan-janssen in #26
• Refactor quantum espresso parser by @jan-janssen in #29
• Install aiida-workgraph from conda by @jan-janssen in #28
• add notebooks by @jan-janssen in #30
• Reduce number of notebooks by @jan-janssen in #31
• Simplify aiida notebook through one-shot WG creation by @GeigerJ2 in #32
• Execute aiida example by @jan-janssen in #33
• Reduce JSON format by @jan-janssen in #34
• Bug fix for pyiron_base interface by @jan-janssen in #36
• Replace pythonjob task by normal task, drop usage of pickle_node by @superstar54 in #35
• Sort by workflows by @jan-janssen in #38
• Fix file name by @jan-janssen in #40
• Add a third workflow - comptaibility to NFDI4Ing by @jan-janssen in #37
• Fixes by @jan-janssen in #42
• Explain the abbreviation in the readme by @jan-janssen in #43
• Update Jupyter notebooks by @jan-janssen in #45
• Reduce aiida notebook by @jan-janssen in #46
• Install aiida-workgraph from conda-forge by @jan-janssen in #47
• Merge Workflows in one Pipeline by @jan-janssen in #48
• Add jupyter book by @jan-janssen in #49
• Use conda_subprocess in NFDI example by @jan-janssen in #50
• Resort imports in AiiDA module by @jan-janssen in #51
• Replace cryptic edges notation with elk inspired edges by @jan-janssen in #52
• Convert nodes to list of dictionaries by @jan-janssen in #53
• Simplify updating the format by defining the labels only once by @jan-janssen in #55
• Add plotting function by @jan-janssen in #54
• Update simple example to be a bit more complex by @jan-janssen in #58
• Update notebooks by @jan-janssen in #59
• Plot: switch order of arguments by @jan-janssen in #60
• Use dictionary notation in plot by @jan-janssen in #61
• update plots in notebooks by @jan-janssen in #62
• black formatting by @jan-janssen in #64
• pyiron return list of objects rather than just the last object by @jan-janssen in #63
• change input after reloading workflow by @jan-janssen in #65
• Update pyiron_base by @jan-janssen in #66
• pyiron: set local folder as default project by @jan-janssen in #67
• Add type hints by @jan-janssen in #68
• Rename add_x_and_y() to get_sum() by @jan-janssen in #69
• Rename simple to arithmetic by @jan-janssen in #70
• execute all notebooks on mybinder by @jan-janssen in #71
• Add black formatting by @jan-janssen in #72
• Remove quantum espresso parser from NFDI example by @jan-janssen in #74
• Update pyiron_base by @jan-janssen in #75
• Move examples to separate folder by @jan-janssen in #73
• Rename book to documentation by @jan-janssen in #76
• Add LICENSE by @jan-janssen in #77
• Update links to markdown files by @jan-janssen in #78
• remove data from datastore by @JaGeo in #79
• added explanatory text to the jobflow tutorial by @QuantumChemist in #80
• update jobflow updates by @jan-janssen in #81
• Update URL for jupyterbook by @jan-janssen in #82
• Add pip check by @jan-janssen in #83

New Contributors

• @GeigerJ2 made their first contribution in #11
• @superstar54 made their first contribution in #35
• @JaGeo made their first contribution in #79
• @QuantumChemist made their first contribution in #80

Full Changelog: https://github.com/pythonworkflow/python-workflow-definition/commits/python_workflow_definition-0.0.1