pythermodb-settings 0.1.7__tar.gz → 0.1.9__tar.gz

{pythermodb_settings-0.1.7/pythermodb_settings.egg-info → pythermodb_settings-0.1.9}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pythermodb-settings
-Version: 0.1.7
+Version: 0.1.9
 Summary: Add your description here
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT

{pythermodb_settings-0.1.7 → pythermodb_settings-0.1.9}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "pythermodb-settings"
-version = "0.1.7"
+version = "0.1.9"
 description = "Add your description here"
 authors = [
     { name = "Sina Gilassi", email = "sina.gilassi@gmail.com" }

{pythermodb_settings-0.1.7 → pythermodb_settings-0.1.9}/pythermodb_settings/configs/about.py

@@ -1,5 +1,5 @@
 # NOTE: app info
-__version__ = "0.1.7"
+__version__ = "0.1.9"
 __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-0.1.7 → pythermodb_settings-0.1.9}/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 "
@@ -192,9 +231,15 @@ def create_binary_mixture_id(
 def create_mixture_id(
     components: list[Component],
     mixture_key: Literal[
-        'Name', 'Formula', 'Name-State', 'Formula-State',
+        'Name',
+        'Formula',
+        'Name-State',
+        'Formula-State',
+        'Name-Formula-State',
+        'Formula-Name-State'
     ] = 'Name',
-    delimiter: str = "|"
+    delimiter: str = "|",
+    case: Literal['lower', 'upper', None] = None
 ) -> str:
     """Create a unique mixture ID based on a list of components (sorted alphabetically).
 
@@ -202,10 +247,12 @@ def create_mixture_id(
     ----------
     components : list[Component]
         List of components in the mixture.
-    component_key : Literal['Name', 'Formula'], optional
+    component_key : Literal['Name', 'Formula', 'Name-State', 'Formula-State', 'Name-Formula-State', 'Formula-Name-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 "|".
+    case : Literal['lower', 'upper', None], optional
+        Convert the identifier to lower or upper case, by default 'lower'.
 
     Returns
     -------
@@ -248,25 +295,38 @@ def create_mixture_id(
         component_ids = []
         for comp in components:
             if mixture_key == 'Name':
-                comp_id = comp.name.strip().lower()
+                comp_id = comp.name.strip()
             elif mixture_key == 'Formula':
-                comp_id = comp.formula.strip().lower()
+                comp_id = comp.formula.strip()
             elif mixture_key == 'Name-State':
-                comp_id = f"{comp.name.strip().lower()}-{comp.state.strip().lower()}"
+                comp_id = f"{comp.name.strip()}-{comp.state.strip()}"
             elif mixture_key == 'Formula-State':
-                comp_id = f"{comp.formula.strip().lower()}-{comp.state.strip().lower()}"
+                comp_id = f"{comp.formula.strip()}-{comp.state.strip()}"
+            elif mixture_key == 'Name-Formula-State':
+                comp_id = f"{comp.name.strip()}-{comp.formula.strip()}-{comp.state.strip()}"
+            elif mixture_key == 'Formula-Name-State':
+                comp_id = f"{comp.formula.strip()}-{comp.name.strip()}-{comp.state.strip()}"
             else:
                 raise ValueError(
-                    "component_key must be either 'Name' or 'Formula'"
+                    "component_key must be one of the following: Name, Formula, Name-State, Formula-State, Name-Formula-State, Formula-Name-State"
                 )
             component_ids.append(comp_id)
 
         # SECTION: create unique mixture ID (sorted to ensure uniqueness)
+        # ! sorted alphabetically
         mixture_id = delimiter.join(sorted(component_ids))
 
         # strip
         mixture_id = mixture_id.strip()
 
+        # NOTE: apply conversion
+        if case == 'lower':
+            mixture_id = mixture_id.lower()
+        elif case == 'upper':
+            mixture_id = mixture_id.upper()
+        elif case is None:
+            pass
+
         # return
         return mixture_id
     except Exception as e:

{pythermodb_settings-0.1.7 → pythermodb_settings-0.1.9/pythermodb_settings.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pythermodb-settings
-Version: 0.1.7
+Version: 0.1.9
 Summary: Add your description here
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT