pythermodb-settings 0.1.2__tar.gz → 0.1.3__tar.gz

{pythermodb_settings-0.1.2/pythermodb_settings.egg-info → pythermodb_settings-0.1.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pythermodb-settings
-Version: 0.1.2
+Version: 0.1.3
 Summary: Add your description here
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT

{pythermodb_settings-0.1.2 → pythermodb_settings-0.1.3}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "pythermodb-settings"
-version = "0.1.2"
+version = "0.1.3"
 description = "Add your description here"
 authors = [
     { name = "Sina Gilassi", email = "sina.gilassi@gmail.com" }

{pythermodb_settings-0.1.2 → pythermodb_settings-0.1.3}/pythermodb_settings/configs/about.py

@@ -1,5 +1,5 @@
 # NOTE: app info
-__version__ = "0.1.2"
+__version__ = "0.1.3"
 __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-0.1.3/pythermodb_settings/utils/__init__.py

@@ -0,0 +1,12 @@
+# export
+from .component_utils import (
+    create_component_id,
+    set_component_id,
+    create_binary_mixture_id
+)
+
+__all__ = [
+    "create_component_id",
+    "set_component_id",
+    "create_binary_mixture_id",
+]

{pythermodb_settings-0.1.2 → pythermodb_settings-0.1.3}/pythermodb_settings/utils/component_utils.py

@@ -105,3 +105,85 @@ def set_component_id(
             f"'{component}': {e}"
         )
         raise e
+
+
+def create_binary_mixture_id(
+    component_1: Component,
+    component_2: Component,
+    mixture_key: Literal[
+        'Name', 'Formula'
+    ] = 'Name',
+    delimiter: str = "|"
+) -> str:
+    """Create a unique binary mixture ID based on two components.
+
+    Parameters
+    ----------
+    component1 : Component
+        The first component in the mixture.
+    component2 : Component
+        The second component 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 two components in the ID, by default "|".
+
+    Returns
+    -------
+    str
+        A unique binary mixture ID.
+
+    Raises
+    ------
+    ValueError
+        If the component_key is not recognized.
+
+    Examples
+    --------
+    The following example creates a binary mixture ID for water and ethanol
+    using their names:
+
+    >>> comp1 = Component(name="Water", formula="H2O", state="l")
+    >>> comp2 = Component(name="Ethanol", formula="C2H5OH", state="l")
+    >>> create_binary_mixture_id(comp1, comp2, mixture_key='Name')
+    'Ethanol|Water'
+    """
+    try:
+        # SECTION: validate inputs
+        # NOTE: component
+        if (
+            not isinstance(component_1, Component) or
+            not isinstance(component_2, Component)
+        ):
+            raise TypeError(
+                "Both component1 and component2 must be instances of Component"
+            )
+
+        # NOTE: delimiter
+        if not isinstance(delimiter, str):
+            raise TypeError("delimiter must be a string")
+        # strip delimiter
+        delimiter = delimiter.strip()
+
+        # SECTION: get component IDs
+        if mixture_key == 'Name':
+            comp1_id = component_1.name.strip()
+            comp2_id = component_2.name.strip()
+        elif mixture_key == 'Formula':
+            comp1_id = component_1.formula.strip()
+            comp2_id = component_2.formula.strip()
+        else:
+            raise ValueError(
+                "component_key must be either 'Name' or 'Formula'"
+            )
+
+        # SECTION: create unique mixture ID (sorted to ensure uniqueness)
+        mixture_id = delimiter.join(sorted([comp1_id, comp2_id]))
+        # strip
+        mixture_id = mixture_id.strip()
+
+        # return
+        return mixture_id
+    except Exception as e:
+        logging.error(f"Error in create_binary_mixture_id: {e}")
+        raise

{pythermodb_settings-0.1.2 → pythermodb_settings-0.1.3/pythermodb_settings.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pythermodb-settings
-Version: 0.1.2
+Version: 0.1.3
 Summary: Add your description here
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT

pythermodb_settings-0.1.2/pythermodb_settings/utils/__init__.py

@@ -1,7 +0,0 @@
-# export
-from .component_utils import create_component_id, set_component_id
-
-__all__ = [
-    "create_component_id",
-    "set_component_id"
-]