chemunited 0.0.1__tar.gz

chemunited-0.0.1/LICENSE

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+MIT License
+
+Copyright (c) 2026 Automated Chemistry @ Max Plank Institute of Colloids and Interfaces
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

chemunited-0.0.1/PKG-INFO

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+Metadata-Version: 2.4
+Name: chemunited
+Version: 0.0.1
+Summary: Visual interface for designing and executing chemistry automation workflows on top of FlowChem.
+Author-email: Samuel Vitor Saraiva <samuel.saraiva@mpikg.mpg.de>
+Maintainer-email: Samuel Vitor Saraiva <samuel.saraiva@mpikg.mpg.de>
+License: MIT
+Keywords: control,automation,process
+Classifier: License :: OSI Approved :: MIT License
+Requires-Python: >=3.13
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: chemunited-quantities>=0.0.3
+Requires-Dist: chemunited-core>=0.0.4
+Requires-Dist: chemunited-workflow>=0.0.2
+Requires-Dist: chemunited-sim[tray]>=0.0.2
+Requires-Dist: PyQt-Fluent-Widgets<2.0,>=1.7.0
+Requires-Dist: QScintilla>=2.14.0
+Requires-Dist: platformdirs>=4.0
+Requires-Dist: gitpython>=3.1.41
+Requires-Dist: zeroconf>=0.131.0
+Requires-Dist: rich-click>=1.7
+Requires-Dist: black<27.0,>=25.1.0
+Requires-Dist: loguru>=0.7
+Requires-Dist: packaging>=23.0
+Requires-Dist: matplotlib
+Provides-Extra: compound-lookup
+Requires-Dist: CoolProp<8,>=7; extra == "compound-lookup"
+Provides-Extra: dev
+Requires-Dist: black>=25.1.0; extra == "dev"
+Requires-Dist: mypy>=1.19.1; extra == "dev"
+Requires-Dist: pre-commit>=4.0.0; extra == "dev"
+Requires-Dist: ruff>=0.11.2; extra == "dev"
+Requires-Dist: pytest>=8.0; extra == "dev"
+Requires-Dist: pytest-qt>=4.4; extra == "dev"
+Dynamic: license-file

chemunited-0.0.1/pyproject.toml

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+[build-system]
+requires = ["setuptools>=64", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "chemunited"
+version = "0.0.1"
+description = "Visual interface for designing and executing chemistry automation workflows on top of FlowChem."
+readme = "README.md"
+requires-python = ">=3.13"
+license =  { text = "MIT" }
+keywords = ["control", "automation", "process"]
+authors = [
+    { name = "Samuel Vitor Saraiva", email = "samuel.saraiva@mpikg.mpg.de" }
+]
+maintainers = [
+  { name = "Samuel Vitor Saraiva", email = "samuel.saraiva@mpikg.mpg.de" }
+]
+classifiers = [
+    "License :: OSI Approved :: MIT License"
+]
+dependencies = [
+    # sub-packages (provide the entire runtime engine)
+    "chemunited-quantities>=0.0.3",
+    "chemunited-core>=0.0.4",
+    "chemunited-workflow>=0.0.2",
+    "chemunited-sim[tray]>=0.0.2",
+    "PyQt-Fluent-Widgets>=1.7.0,<2.0",  # Qt UI
+    "QScintilla>=2.14.0",
+    "platformdirs>=4.0",
+    "gitpython>=3.1.41",
+    "zeroconf>=0.131.0",
+    "rich-click>=1.7",
+    "black>=25.1.0,<27.0", # used programmatically to format user protocol
+    "loguru>=0.7",  # explicitly re-declared
+    "packaging>=23.0",
+    "matplotlib"
+]
+
+[project.scripts]
+chemunited = "chemunited.__main__:main"
+
+[project.optional-dependencies]
+compound-lookup = [
+    "CoolProp>=7,<8",
+]
+dev = [
+    "black>=25.1.0",
+    "mypy>=1.19.1",
+    "pre-commit>=4.0.0",
+    "ruff>=0.11.2",
+    "pytest>=8.0",
+    "pytest-qt>=4.4",
+]
+
+[tool.pytest.ini_options]
+qt_api = "pyqt5"
+testpaths = ["tests"]
+
+[tool.setuptools]
+package-dir = {"" = "src"}
+
+[tool.setuptools.packages.find]
+where = ["src"]
+include = ["chemunited*"]
+namespaces = true
+
+[tool.setuptools.package-data]
+"chemunited.mcp" = ["*.md"]
+"chemunited.shared.resources" = [
+    "*.md",
+    "*.qrc",
+    "components/*.svg",
+    "icons/*.ico",
+    "icons/*.svg",
+    "lexer/*.json",
+    "qss/dark/*.qss",
+    "qss/light/*.qss",
+    "scripts/*.txt",
+]
+
+[tool.black]
+line-length = 88
+target-version = ["py310"]
+extend-exclude = '''
+(
+    ^/.venv
+  | ^/build
+  | ^/src/chemunited/shared/resources
+)
+'''
+
+[tool.ruff]
+line-length = 88
+target-version = "py310"
+extend-exclude = [
+    ".venv",
+    "build",
+    "src/chemunited/shared/resources",
+]
+
+[tool.ruff.lint]
+extend-select = ["I"]
+
+[tool.bandit]
+# B101 (assert_used): style nit, not a vulnerability check — we use asserts as
+# internal invariants after a preceding guard already rules out the failing case.
+# B404 (import subprocess): blacklists the import itself with zero signal; the
+# meaningful check is B603 on each call site, reviewed individually below.
+skips = ["B101", "B404"]
+
+[tool.mypy]
+python_version = "3.13"
+files = ["src/chemunited"]
+exclude = '(^\.venv/|^build/|^src/chemunited/shared/resources/)'
+mypy_path = "src"
+namespace_packages = true
+pretty = true
+show_error_codes = true
+warn_redundant_casts = true
+warn_unused_ignores = false
+explicit_package_bases = true
+
+[[tool.mypy.overrides]]
+module = [
+    "PyQt5",
+    "PyQt5.*",
+    "black",
+    "chemunited_workflow",
+    "chemunited_workflow.*",
+    "git",
+    "mcp",
+    "mcp.*",
+    "qfluentwidgets",
+    "qframelesswindow",
+    "networkx",
+    "numpy",
+    "scipy",
+    "scipy.*",
+    "loguru",
+    "pyvis",
+    "pyvis.*",
+    "requests",
+    "requests.*",
+    "rich",
+    "rich.*",
+    "rich_click",
+    "uvicorn",
+    "uvicorn.*",
+    "zeroconf",
+    "pydantic_pint",
+]
+ignore_missing_imports = true
+
+[[tool.mypy.overrides]]
+module = [
+    "matplotlib",
+    "matplotlib.*",
+    "CoolProp",
+    "CoolProp.*",
+]
+ignore_missing_imports = true
+
+[[tool.mypy.overrides]]
+module = ["chemunited.shared.resources.resources_rc"]
+ignore_errors = true

chemunited-0.0.1/setup.cfg

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+[egg_info]
+tag_build = 
+tag_date = 0
+

chemunited-0.0.1/src/chemunited/__init__.py

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+from .shared.resources import resources_rc
+
+__all__ = ["resources_rc"]

chemunited-0.0.1/src/chemunited/__main__.py

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+import sys
+from pathlib import Path
+
+import rich_click as click
+from PyQt5.QtCore import Qt, QTimer
+from PyQt5.QtGui import QIcon
+from PyQt5.QtWidgets import QApplication
+
+from chemunited.setup import SetupWindow
+
+_APP_ID = "org.chemunited.orchestrator"
+_ICON_PATH = ":/icons/icons/chemunited.ico"
+
+
+@click.command()
+@click.argument("project_file", type=click.Path(exists=True), required=False)
+@click.option(
+    "--overwrite",
+    is_flag=True,
+    default=False,
+    help="Overwrite an existing project directory when importing a .chemunited file.",
+)
+def main(project_file: str | None = None, overwrite: bool = False) -> None:
+    """Entry point for launching the ChemUnited GUI."""
+    if sys.platform == "win32":
+        import ctypes
+
+        ctypes.windll.shell32.SetCurrentProcessExplicitAppUserModelID(_APP_ID)
+
+    # Set high DPI settings for better display scaling
+    QApplication.setHighDpiScaleFactorRoundingPolicy(
+        Qt.HighDpiScaleFactorRoundingPolicy.PassThrough  # type: ignore[attr-defined]
+    )
+    QApplication.setAttribute(Qt.AA_EnableHighDpiScaling)  # type: ignore[attr-defined]
+    QApplication.setAttribute(Qt.AA_UseHighDpiPixmaps)  # type: ignore[attr-defined]
+
+    app = QApplication(sys.argv)
+
+    app.setWindowIcon(QIcon(_ICON_PATH))
+
+    window = SetupWindow()
+    window.show()
+    if project_file:
+        _path = Path(project_file).resolve()
+        _overwrite = overwrite
+        QTimer.singleShot(
+            0, lambda: window.orchestrator.open_project(_path, overwrite=_overwrite)
+        )
+    sys.exit(app.exec_())
+
+
+if __name__ == "__main__":
+    main()

chemunited-0.0.1/src/chemunited/connectivity/graph.py

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+from typing import TYPE_CHECKING, override
+
+from loguru import logger
+
+from chemunited.elements.component.graph_item import GraphComponent
+from chemunited.shared.enums import SetupStepMode
+from chemunited.shared.graph import GraphCore, SceneCore
+
+from .online_list import OnlineList
+
+if TYPE_CHECKING:
+    from ..setup import SetupWindow
+
+
+class ConnectivityGraphicView(GraphCore):
+    MODE = SetupStepMode.CONNECTIVITY
+
+    def __init__(self, scene: SceneCore | None = None, parent=None):
+        super().__init__(scene, parent)
+        self.setObjectName("ConnectivityGraphicView")
+        if parent is not None:
+            self.parent_ref: SetupWindow = parent
+
+    @override
+    def dragEnterEvent(self, event):
+        if event.mimeData().hasFormat(OnlineList.MIME):
+            event.acceptProposedAction()
+        else:
+            event.ignore()
+
+    @override
+    def dragMoveEvent(self, event):
+        if event.mimeData().hasFormat(OnlineList.MIME):
+            event.acceptProposedAction()
+        else:
+            event.ignore()
+
+    def _component_at_drop_position(self, event) -> GraphComponent | None:
+        scene_pos = self.mapToScene(event.pos())
+        scene = self.scene()
+        if scene is None:
+            return None
+
+        for item in scene.items(scene_pos):
+            current = item
+            while current is not None:
+                if isinstance(current, GraphComponent):
+                    return current
+                current = current.parentItem()  # type: ignore[assignment]
+        return None
+
+    @override
+    def dropEvent(self, event):
+        if not event.mimeData().hasFormat(OnlineList.MIME):
+            event.ignore()
+            return
+
+        url_component = event.mimeData().data(OnlineList.MIME).data().decode("utf-8")
+        event.acceptProposedAction()
+
+        component = self._component_at_drop_position(event)
+        if component is None:
+            logger.warning(
+                f"No component found at position {self.mapToScene(event.pos())}"
+            )
+            return
+        if not component.inf.is_electronic:
+            logger.warning(f"Component {component.inf.name} is not electronic.")
+            return
+
+        if hasattr(self, "parent_ref"):
+            self.parent_ref.orchestrator.associate_component(
+                name=component.inf.name,
+                urlc=url_component,
+            )
+        else:
+            print(url_component, component.inf.name)