pythermodb-settings 0.1.6__tar.gz → 0.1.8__tar.gz

{pythermodb_settings-0.1.6/pythermodb_settings.egg-info → pythermodb_settings-0.1.8}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pythermodb-settings
-Version: 0.1.6
+Version: 0.1.8
 Summary: Add your description here
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT

{pythermodb_settings-0.1.6 → pythermodb_settings-0.1.8}/pyproject.toml

@@ -1,36 +1,36 @@
-[build-system]
-requires = ["setuptools>=61.0", "wheel"]
-build-backend = "setuptools.build_meta"
-
-[project]
-name = "pythermodb-settings"
-version = "0.1.6"
-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 = "0.1.8"
+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-0.1.6 → pythermodb_settings-0.1.8}/pythermodb_settings/configs/about.py

@@ -1,5 +1,5 @@
 # NOTE: app info
-__version__ = "0.1.6"
+__version__ = "0.1.8"
 __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-0.1.6 → pythermodb_settings-0.1.8}/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-0.1.6 → pythermodb_settings-0.1.8}/pythermodb_settings/utils/component_utils.py

@@ -57,9 +57,15 @@ def create_component_id(
 def set_component_id(
     component: Component,
     component_key: Literal[
-        'Name-State', 'Formula-State'
+        'Name-State',
+        'Formula-State',
+        'Name',
+        'Formula',
+        'Name-Formula-State',
+        'Formula-Name-State'
     ],
     separator_symbol: str = '-',
+    case: Literal['lower', 'upper', None] = None
 ) -> str:
     '''
     Set component identifier based on the specified key.
@@ -73,9 +79,15 @@ def set_component_id(
         Options are:
             - 'Name-State': Use the name-state identifier.
             - 'Formula-State': Use the formula-state identifier.
+            - 'Name': Use the component name.
+            - 'Formula': Use the component formula.
+            - 'Name-Formula-State': Use the name, formula, and state.
+            - 'Formula-Name-State': Use the formula, name, and state.
     separator_symbol : str, optional
         The symbol to use as a separator between the name/formula and state.
         Default is '-'.
+    case : Literal['lower', 'upper', None], optional
+        Convert the identifier to lower or upper case.
 
     Returns
     -------
@@ -89,16 +101,43 @@ def set_component_id(
             separator_symbol=separator_symbol
         )
 
-        # set component id
+        # init component id
+        component_id: str = ""
+
+        # NOTE: set component id
         if component_key == "Name-State":
-            return component_idx.name_state
+            component_id = component_idx.name_state.strip()
         elif component_key == "Formula-State":
-            return component_idx.formula_state
+            component_id = component_idx.formula_state.strip()
+        elif component_key == "Name":
+            component_id = component.name.strip()
+        elif component_key == "Formula":
+            component_id = component.formula.strip()
+        elif component_key == "Name-Formula-State":
+            component_id = f"{component.name.strip()}{separator_symbol}{component.formula.strip()}{separator_symbol}{component.state.strip().lower()}"
+        elif component_key == "Formula-Name-State":
+            component_id = f"{component.formula.strip()}{separator_symbol}{component.name.strip()}{separator_symbol}{component.state.strip().lower()}"
         else:
             raise ValueError(
                 f"Invalid component_key '{component_key}'. "
                 f"Must be 'Name-State' or 'Formula-State'."
             )
+
+        # NOTE: apply conversion
+        if case == 'lower':
+            component_id = component_id.lower()
+        elif case == 'upper':
+            component_id = component_id.upper()
+        elif case is None:
+            pass
+        else:
+            raise ValueError(
+                f"Invalid case '{case}'. "
+                f"Must be 'lower', 'upper', or None."
+            )
+
+        # result
+        return component_id
     except Exception as e:
         logger.error(
             f"Failed to set component identifier for "
@@ -187,3 +226,88 @@ 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', 'Name-State', 'Formula-State'], 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-0.1.6 → pythermodb_settings-0.1.8/pythermodb_settings.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pythermodb-settings
-Version: 0.1.6
+Version: 0.1.8
 Summary: Add your description here
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT