pythermodb-settings 0.1.5__py3-none-any.whl → 0.1.7__py3-none-any.whl

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/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/models/source.py

@@ -10,7 +10,7 @@ from .components import Component
 
 class ComponentThermoDBSource(BaseModel):
     '''
-    ThermoDB source containing component thermodb.
+    ThermoDB source containing `component` thermodb.
 
     Attributes
     ----------
@@ -19,8 +19,39 @@ class ComponentThermoDBSource(BaseModel):
     source: str
         Path to the thermodb file
     '''
-    component: Component
+    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,

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/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.dist-info → pythermodb_settings-0.1.7.dist-info}/METADATA

@@ -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.dist-info → pythermodb_settings-0.1.7.dist-info}/RECORD

@@ -1,18 +1,18 @@
 pythermodb_settings/__init__.py,sha256=VzJSYgJJNw_j5NmnIbq0pJhBd_9Kp-bbfOsRLepplSw,229
 pythermodb_settings/app.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pythermodb_settings/configs/__init__.py,sha256=QR38PBCzgoFwYqcViR9bFT2YIR5m9s7q8C7cV4fZjz4,211
-pythermodb_settings/configs/about.py,sha256=MAPCptiE9W2ATRViCGW3buj6XBvaQasem-MKk29Ds4o,379
-pythermodb_settings/models/__init__.py,sha256=BUPWYUo4dhRz2FZgm5_iTQX3Nxz8LO71lnuXNWNmUlI,713
+pythermodb_settings/configs/about.py,sha256=UQmiOmXUpKxumKocGKuOOw-1scVmKCLf_A8X72geHqI,379
+pythermodb_settings/models/__init__.py,sha256=4qi2Gut42auzeEpK4Gw0UkbALYlQ-kLnes0blSu_UFs,766
 pythermodb_settings/models/components.py,sha256=4CwZcGpbm1PiEBQUpEmo6T6mP4y3S3LIiHCM0y9C7XU,1674
 pythermodb_settings/models/conditions.py,sha256=Zm5JcM2kyMlS6b8hPbs6awa_6ps3xFoCVA4zwNPc5eg,1083
 pythermodb_settings/models/configs.py,sha256=57nXShSbtiVo9fP2OFIbzRqS87oT4ITRLYJi_bp5cFI,674
 pythermodb_settings/models/references.py,sha256=A27Y-7L8X-g2m-pxuDk0ateFScPE1MMEyoR1SH8VDVA,6359
 pythermodb_settings/models/rules.py,sha256=1a9CyTHwpQkZQXFJWDMrEcKQAOTOwquepoOQPGznTlc,74
-pythermodb_settings/models/source.py,sha256=liN4v1o8mqxclz8khca4anTOzLHO-5gCnK0MsfVgxGY,533
-pythermodb_settings/utils/__init__.py,sha256=eDbjrvNnRVt3SJ4d0h0BJtHoxQ9hemRQ7oN0An6-nZ0,228
-pythermodb_settings/utils/component_utils.py,sha256=Ko8PG1qG9A_mYV524Vews8H30mFRwowzhJmVpziKcV8,5755
-pythermodb_settings-0.1.5.dist-info/licenses/LICENSE,sha256=pHRAx3wjVKpt2ec3NyhntY6_bGgJqV2SyE8xNUJ7MYE,1090
-pythermodb_settings-0.1.5.dist-info/METADATA,sha256=eRj4a1Z9JauGDHwHSQQ4-sxpZiDN65OeBHdM57GCVrc,4894
-pythermodb_settings-0.1.5.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-pythermodb_settings-0.1.5.dist-info/top_level.txt,sha256=6IdVIbW__wHFsKQYx7DDnXArm10qiJVIyaoSEFQylK4,20
-pythermodb_settings-0.1.5.dist-info/RECORD,,
+pythermodb_settings/models/source.py,sha256=0yU21YpYSqnew8rjTrlRuoWAuSAlUvMOebC5X0Sr8X4,1325
+pythermodb_settings/utils/__init__.py,sha256=j3MYKYv7nx5u356J82cacKBzC-CBUJ8GPI4J3c5ss_U,277
+pythermodb_settings/utils/component_utils.py,sha256=MrqqcFCb0ksQu4Q3gm2UtuKpnCMYjJ21nM5baB1KaGs,8675
+pythermodb_settings-0.1.7.dist-info/licenses/LICENSE,sha256=pHRAx3wjVKpt2ec3NyhntY6_bGgJqV2SyE8xNUJ7MYE,1090
+pythermodb_settings-0.1.7.dist-info/METADATA,sha256=DBbhLyQS7QEmZVm7Hyja8zAl_rdtAdfFX5Ils3Dm9lA,4894
+pythermodb_settings-0.1.7.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+pythermodb_settings-0.1.7.dist-info/top_level.txt,sha256=6IdVIbW__wHFsKQYx7DDnXArm10qiJVIyaoSEFQylK4,20
+pythermodb_settings-0.1.7.dist-info/RECORD,,