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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["flit_core >=3.4,<4"]
build-backend = "flit_core.buildapi"
[project]
name = "aiida-workgraph"
dynamic = ["version"] # read from aiida_workgraph/__init__.py
description = "Design flexible node-based workflow for AiiDA calculation."
authors = [{name = "Xing Wang", email = "xingwang1991@gmail.com"}]
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
"Development Status :: 1 - Planning",
"Framework :: AiiDA",
"License :: OSI Approved :: MIT License",
"Operating System :: POSIX :: Linux",
"Operating System :: MacOS :: MacOS X",
"Programming Language :: Python",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Topic :: Scientific/Engineering"
]
keywords = ["aiida", "workflows"]
requires-python = ">=3.9"
dependencies = [
"numpy~=1.21",
"scipy",
"ase",
"node-graph>=0.0.18",
"aiida-core>=2.3",
"cloudpickle",
"aiida-shell",
"fastapi",
"uvicorn",
"pydantic_settings",
]
[project.urls]
Documentation = "https://aiida-workgraph.readthedocs.io"
Source = "https://github.com/aiidateam/aiida-workgraph"
[project.optional-dependencies]
widget = [
"anywidget>=0.9.11",
]
docs = [
"sphinx_rtd_theme",
"sphinx~=7.2",
"sphinx-copybutton~=0.5.0",
"sphinx-design~=0.5.0",
"sphinx-notfound-page~=1.0",
"sphinxext-rediraffe~=0.2.4",
"sphinx-intl~=2.1.0",
"sphinx-gallery",
"myst-nb~=1.0.0",
"nbsphinx",
]
pre-commit = [
"pre-commit~=2.2",
"pylint~=2.17.4",
]
tests = [
'pgtest~=1.3',
"pytest~=7.0",
"pytest-cov~=2.7,<2.11",
"playwright",
"httpx",
]
[project.scripts]
workgraph = "aiida_workgraph.cli.cmd_workgraph:workgraph"
[project.entry-points."aiida.cmdline"]
"workgraph" = "aiida_workgraph.cli.cmd_workgraph:workgraph"
[project.entry-points."aiida.calculations"]
"workgraph.python" = "aiida_workgraph.calculations.python:PythonJob"
[project.entry-points."aiida.parsers"]
"workgraph.python" = "aiida_workgraph.calculations.python_parser:PythonParser"
[project.entry-points.'aiida.workflows']
"workgraph.engine" = "aiida_workgraph.engine.workgraph:WorkGraphEngine"
[project.entry-points."aiida.data"]
"workgraph.general" = "aiida_workgraph.orm.general_data:GeneralData"
"workgraph.pickled_function" = "aiida_workgraph.orm.function_data:PickledFunction"
"workgraph.pickled_local_function" = "aiida_workgraph.orm.function_data:PickledLocalFunction"
"workgraph.ase.atoms.Atoms" = "aiida_workgraph.orm.atoms:AtomsData"
"workgraph.builtins.int" = "aiida.orm.nodes.data.int:Int"
"workgraph.builtins.float" = "aiida.orm.nodes.data.float:Float"
"workgraph.builtins.str" = "aiida.orm.nodes.data.str:Str"
"workgraph.builtins.bool" = "aiida.orm.nodes.data.bool:Bool"
"workgraph.builtins.list"="aiida_workgraph.orm.general_data:List"
"workgraph.builtins.dict"="aiida_workgraph.orm.general_data:Dict"
[project.entry-points."aiida.node"]
"process.workflow.workgraph" = "aiida_workgraph.orm.workgraph:WorkGraphNode"
[project.entry-points."aiida_workgraph.task"]
"workgraph.zone" = "aiida_workgraph.tasks.builtins:Zone"
"workgraph.while" = "aiida_workgraph.tasks.builtins:While"
"workgraph.if" = "aiida_workgraph.tasks.builtins:If"
"workgraph.select" = "aiida_workgraph.tasks.builtins:Select"
"workgraph.gather" = "aiida_workgraph.tasks.builtins:Gather"
"workgraph.to_context" = "aiida_workgraph.tasks.builtins:ToContext"
"workgraph.from_context" = "aiida_workgraph.tasks.builtins:FromContext"
"workgraph.time_monitor" = "aiida_workgraph.tasks.monitors:TimeMonitor"
"workgraph.file_monitor" = "aiida_workgraph.tasks.monitors:FileMonitor"
"workgraph.task_monitor" = "aiida_workgraph.tasks.monitors:TaskMonitor"
"workgraph.aiida_int" = "aiida_workgraph.tasks.builtins:AiiDAInt"
"workgraph.aiida_float" = "aiida_workgraph.tasks.builtins:AiiDAFloat"
"workgraph.aiida_string" = "aiida_workgraph.tasks.builtins:AiiDAString"
"workgraph.aiida_list" = "aiida_workgraph.tasks.builtins:AiiDAList"
"workgraph.aiida_dict" = "aiida_workgraph.tasks.builtins:AiiDADict"
"workgraph.aiida_node" = "aiida_workgraph.tasks.builtins:AiiDANode"
"workgraph.aiida_code" = "aiida_workgraph.tasks.builtins:AiiDACode"
"workgraph.test_add" = "aiida_workgraph.tasks.test:TestAdd"
"workgraph.test_greater" = "aiida_workgraph.tasks.test:TestGreater"
"workgraph.test_sum_diff" = "aiida_workgraph.tasks.test:TestSumDiff"
"workgraph.test_arithmetic_multiply_add" = "aiida_workgraph.tasks.test:TestArithmeticMultiplyAdd"
"workgraph.pythonjob" = "aiida_workgraph.tasks.pythonjob:PythonJob"
[project.entry-points."aiida_workgraph.property"]
"workgraph.any" = "aiida_workgraph.properties.builtins:PropertyAny"
"workgraph.int" = "aiida_workgraph.properties.builtins:PropertyInt"
"workgraph.float" = "aiida_workgraph.properties.builtins:PropertyFloat"
"workgraph.string" = "aiida_workgraph.properties.builtins:PropertyString"
"workgraph.bool" = "aiida_workgraph.properties.builtins:PropertyBool"
"workgraph.aiida_int" = "aiida_workgraph.properties.builtins:PropertyAiiDAInt"
"workgraph.aiida_float" = "aiida_workgraph.properties.builtins:PropertyAiiDAFloat"
"workgraph.aiida_string" = "aiida_workgraph.properties.builtins:PropertyAiiDAString"
"workgraph.aiida_bool" = "aiida_workgraph.properties.builtins:PropertyAiiDABool"
"workgraph.aiida_int_vector" = "aiida_workgraph.properties.builtins:PropertyAiiDAIntVector"
"workgraph.aiida_float_vector" = "aiida_workgraph.properties.builtins:PropertyAiiDAFloatVector"
"workgraph.aiida_aiida_dict" = "aiida_workgraph.properties.builtins:PropertyAiiDADict"
"workgraph.aiida_structuredata" = "aiida_workgraph.properties.builtins:PropertyStructureData"
[project.entry-points."aiida_workgraph.socket"]
"workgraph.any" = "aiida_workgraph.sockets.builtins:SocketAny"
"workgraph.namespace" = "aiida_workgraph.sockets.builtins:SocketNamespace"
"workgraph.int" = "aiida_workgraph.sockets.builtins:SocketInt"
"workgraph.float" = "aiida_workgraph.sockets.builtins:SocketFloat"
"workgraph.string" = "aiida_workgraph.sockets.builtins:SocketString"
"workgraph.bool" = "aiida_workgraph.sockets.builtins:SocketBool"
"workgraph.aiida_int" = "aiida_workgraph.sockets.builtins:SocketAiiDAInt"
"workgraph.aiida_float" = "aiida_workgraph.sockets.builtins:SocketAiiDAFloat"
"workgraph.aiida_string" = "aiida_workgraph.sockets.builtins:SocketAiiDAString"
"workgraph.aiida_bool" = "aiida_workgraph.sockets.builtins:SocketAiiDABool"
"workgraph.aiida_int_vector" = "aiida_workgraph.sockets.builtins:SocketAiiDAIntVector"
"workgraph.aiida_float_vector" = "aiida_workgraph.sockets.builtins:SocketAiiDAFloatVector"
"workgraph.aiida_structuredata" = "aiida_workgraph.sockets.builtins:SocketStructureData"
[tool.flit.sdist]
exclude = [
"docs/",
"tests/",
"aiida_workgraph/web/frontend/node_modules/",
"aiida_workgraph/widget/node_modules/",
]
[tool.pylint.format]
max-line-length = 120