🚀 Component ThermoDB Builders

🚀 New Feature: Component ThermoDB Builders

Two new functions have been introduced in pyThermoDB to simplify the creation of thermodynamic databases for individual or multiple chemical components.

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🔹 build_component_thermodb

Creates a ThermoDB instance for a single component using a custom reference. This allows the user to extract and organize properties such as:

• Ideal gas heat capacity
• Vapor pressure
• General component data (e.g., critical properties, molecular weight)

Example:

thermodb = ptdb.build_component_thermodb(
    component_name='carbon dioxide',
    property_source={
        'heat-capacity': {'databook': 'CUSTOM-REF-1', 'table': 'Ideal-Gas-Molar-Heat-Capacity'},
        'vapor-pressure': {'databook': 'CUSTOM-REF-1', 'table': 'Vapor-Pressure'},
        'general': {'databook': 'CUSTOM-REF-1', 'table': 'General-Data'},
    },
    custom_reference=ref
)

🔹 build_components_thermodb

Builds a ThermoDB for multiple components at once. This is especially useful for initializing matrix-based data like binary interaction parameters (e.g., NRTL parameters).

Example:

thermodb_multi = ptdb.build_components_thermodb(
    component_names=['ethanol', 'methanol'],
    property_source={
        'nrtl': {'databook': 'CUSTOM-REF-1', 'table': 'NRTL Non-randomness parameters-2'}
    },
    custom_reference=ref
)