pythermodb-settings 0.1.5__tar.gz → 0.1.7__tar.gz

{pythermodb_settings-0.1.5/pythermodb_settings.egg-info → pythermodb_settings-0.1.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pythermodb-settings
-Version: 0.1.5
+Version: 0.1.7
 Summary: Add your description here
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT

{pythermodb_settings-0.1.5 → pythermodb_settings-0.1.7}/pyproject.toml

@@ -1,36 +1,36 @@
-[build-system]
-requires = ["setuptools>=61.0", "wheel"]
-build-backend = "setuptools.build_meta"
-
-[project]
-name = "pythermodb-settings"
-version = "0.1.5"
-description = "Add your description here"
-authors = [
-    { name = "Sina Gilassi", email = "sina.gilassi@gmail.com" }
-]
-license = "MIT"
-license-files = ["LICENSE"]
-readme = "README.md"
-requires-python = ">=3.11"
-classifiers = [
-    "Programming Language :: Python :: 3.11",
-    "Operating System :: OS Independent",
-]
-
-dependencies = [
-    "pydantic>=2.11.7",
-    "pydantic-settings>=2.10.1",
-]
-
-[project.urls]
-"Homepage" = "https://github.com/sinagilassi/PyThermoDB-Settings"
-"Tracker" = "https://github.com/sinagilassi/PyThermoDB-Settings/issues"
-
-[tool.setuptools.packages.find]
-where = ["."]
-include = ["pythermodb_settings*"]
-exclude = ["tests*", "examples*", "docs*"]
-
-[tool.setuptools.package-data]
-"pythermodb_settings" = ["data/**/*"]
+[build-system]
+requires = ["setuptools>=61.0", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "pythermodb-settings"
+version = "0.1.7"
+description = "Add your description here"
+authors = [
+    { name = "Sina Gilassi", email = "sina.gilassi@gmail.com" }
+]
+license = "MIT"
+license-files = ["LICENSE"]
+readme = "README.md"
+requires-python = ">=3.11"
+classifiers = [
+    "Programming Language :: Python :: 3.11",
+    "Operating System :: OS Independent",
+]
+
+dependencies = [
+    "pydantic>=2.11.7",
+    "pydantic-settings>=2.10.1",
+]
+
+[project.urls]
+"Homepage" = "https://github.com/sinagilassi/PyThermoDB-Settings"
+"Tracker" = "https://github.com/sinagilassi/PyThermoDB-Settings/issues"
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = ["pythermodb_settings*"]
+exclude = ["tests*", "examples*", "docs*"]
+
+[tool.setuptools.package-data]
+"pythermodb_settings" = ["data/**/*"]

{pythermodb_settings-0.1.5 → pythermodb_settings-0.1.7}/pythermodb_settings/configs/about.py

@@ -1,5 +1,5 @@
 # NOTE: app info
-__version__ = "0.1.5"
+__version__ = "0.1.7"
 __description__ = """PyThermoDB Settings is a Python package that acts as an interface between pythermdb and other applications, providing robust, Pydantic-based data models and configuration structures for managing thermodynamic database (ThermoDB) settings."""
 __author__ = "Sina Gilassi"
 __author_email__ = "sina.gilassi@gmail.com"

{pythermodb_settings-0.1.5 → pythermodb_settings-0.1.7}/pythermodb_settings/models/__init__.py

@@ -10,7 +10,7 @@ from .references import (
     MixtureReferenceThermoDB
 )
 from .rules import ComponentRule
-from .source import ComponentThermoDBSource
+from .source import ComponentThermoDBSource, MixtureThermoDBSource
 
 __all__ = [
     "Component",
@@ -24,5 +24,6 @@ __all__ = [
     "CustomReference",
     "MixtureReferenceThermoDB",
     "ComponentRule",
-    "ComponentThermoDBSource"
+    "ComponentThermoDBSource",
+    "MixtureThermoDBSource"
 ]

pythermodb_settings-0.1.7/pythermodb_settings/models/source.py

@@ -0,0 +1,59 @@
+# import libs
+from pydantic import (
+    BaseModel,
+    Field,
+    ConfigDict
+)
+# local
+from .components import Component
+
+
+class ComponentThermoDBSource(BaseModel):
+    '''
+    ThermoDB source containing `component` thermodb.
+
+    Attributes
+    ----------
+    component: Component
+        Component thermodb
+    source: str
+        Path to the thermodb file
+    '''
+    component: Component = Field(
+        ..., description="Component object containing name, formula, and state"
+    )
+    source: str = Field(
+        ...,
+        description="Path to the thermodb file"
+    )
+
+    model_config = ConfigDict(
+        arbitrary_types_allowed=True,
+        extra="allow"
+    )
+
+
+class MixtureThermoDBSource(BaseModel):
+    '''
+    ThermoDB source containing `mixture` thermodb.
+
+    Attributes
+    ----------
+    components: list[Component]
+        List of components in the mixture thermodb
+    source: str
+        Path to the thermodb file
+    '''
+    components: list[Component] = Field(
+        ...,
+        description="List of components in the mixture thermodb"
+    )
+    source: str = Field(
+        ...,
+        description="Path to the thermodb file"
+    )
+
+    model_config = ConfigDict(
+        arbitrary_types_allowed=True,
+        extra="allow"
+    )

{pythermodb_settings-0.1.5 → pythermodb_settings-0.1.7}/pythermodb_settings/utils/__init__.py

@@ -2,11 +2,13 @@
 from .component_utils import (
     create_component_id,
     set_component_id,
-    create_binary_mixture_id
+    create_binary_mixture_id,
+    create_mixture_id
 )
 
 __all__ = [
     "create_component_id",
     "set_component_id",
     "create_binary_mixture_id",
+    "create_mixture_id"
 ]

{pythermodb_settings-0.1.5 → pythermodb_settings-0.1.7}/pythermodb_settings/utils/component_utils.py

@@ -187,3 +187,88 @@ def create_binary_mixture_id(
     except Exception as e:
         logging.error(f"Error in create_binary_mixture_id: {e}")
         raise
+
+
+def create_mixture_id(
+    components: list[Component],
+    mixture_key: Literal[
+        'Name', 'Formula', 'Name-State', 'Formula-State',
+    ] = 'Name',
+    delimiter: str = "|"
+) -> str:
+    """Create a unique mixture ID based on a list of components (sorted alphabetically).
+
+    Parameters
+    ----------
+    components : list[Component]
+        List of components in the mixture.
+    component_key : Literal['Name', 'Formula'], optional
+        The key to use for identifying the components, by default 'Name'.
+    delimiter : str, optional
+        Delimiter to separate the components in the ID, by default "|".
+
+    Returns
+    -------
+    str
+        A unique mixture ID.
+
+    Raises
+    ------
+    ValueError
+        If the component_key is not recognized.
+
+    Examples
+    --------
+    The following example creates a mixture ID for water, ethanol, and methanol
+    using their names:
+
+    >>> comp1 = Component(name="Water", formula="H2O", state="l")
+    >>> comp2 = Component(name="Ethanol", formula="C2H5OH", state="l")
+    >>> comp3 = Component(name="Methanol", formula="CH3OH", state="l")
+    >>> create_mixture_id([comp1, comp2, comp3], mixture_key='Name')
+    'Ethanol|Methanol|Water'
+    """
+    try:
+        # SECTION: validate inputs
+        # NOTE: components
+        if not all(isinstance(comp, Component) for comp in components):
+            raise TypeError(
+                "All items in components must be instances of Component"
+            )
+        if len(components) == 0:
+            raise ValueError("components list cannot be empty")
+
+        # NOTE: delimiter
+        if not isinstance(delimiter, str):
+            raise TypeError("delimiter must be a string")
+        # strip delimiter
+        delimiter = delimiter.strip()
+
+        # SECTION: get component IDs
+        component_ids = []
+        for comp in components:
+            if mixture_key == 'Name':
+                comp_id = comp.name.strip().lower()
+            elif mixture_key == 'Formula':
+                comp_id = comp.formula.strip().lower()
+            elif mixture_key == 'Name-State':
+                comp_id = f"{comp.name.strip().lower()}-{comp.state.strip().lower()}"
+            elif mixture_key == 'Formula-State':
+                comp_id = f"{comp.formula.strip().lower()}-{comp.state.strip().lower()}"
+            else:
+                raise ValueError(
+                    "component_key must be either 'Name' or 'Formula'"
+                )
+            component_ids.append(comp_id)
+
+        # SECTION: create unique mixture ID (sorted to ensure uniqueness)
+        mixture_id = delimiter.join(sorted(component_ids))
+
+        # strip
+        mixture_id = mixture_id.strip()
+
+        # return
+        return mixture_id
+    except Exception as e:
+        logging.error(f"Error in create_mixture_id: {e}")
+        raise

{pythermodb_settings-0.1.5 → pythermodb_settings-0.1.7/pythermodb_settings.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pythermodb-settings
-Version: 0.1.5
+Version: 0.1.7
 Summary: Add your description here
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT

pythermodb_settings-0.1.5/pythermodb_settings/models/source.py

@@ -1,28 +0,0 @@
-# import libs
-from pydantic import (
-    BaseModel,
-    Field,
-    ConfigDict
-)
-# local
-from .components import Component
-
-
-class ComponentThermoDBSource(BaseModel):
-    '''
-    ThermoDB source containing component thermodb.
-
-    Attributes
-    ----------
-    component: Component
-        Component thermodb
-    source: str
-        Path to the thermodb file
-    '''
-    component: Component
-    source: str
-
-    model_config = ConfigDict(
-        arbitrary_types_allowed=True,
-        extra="allow"
-    )