PyThermoLinkDB 1.4.16__tar.gz → 1.5.0__tar.gz

{pythermolinkdb-1.4.16 → pythermolinkdb-1.5.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: PyThermoLinkDB
-Version: 1.4.16
+Version: 1.5.0
 Summary: PyThermoLinkDB is a Python package providing a robust and efficient interface between `PyThermoDB` and other applications.
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT

{pythermolinkdb-1.4.16 → pythermolinkdb-1.5.0}/PyThermoLinkDB.egg-info/SOURCES.txt

@@ -18,6 +18,7 @@ pyThermoLinkDB/models/component_models.py
 pyThermoLinkDB/models/ref.py
 pyThermoLinkDB/models/source.py
 pyThermoLinkDB/thermo/__init__.py
+pyThermoLinkDB/thermo/constants_source.py
 pyThermoLinkDB/thermo/context.py
 pyThermoLinkDB/thermo/data_source.py
 pyThermoLinkDB/thermo/equation_source.py
@@ -26,6 +27,7 @@ pyThermoLinkDB/thermo/main.py
 pyThermoLinkDB/thermo/source.py
 pyThermoLinkDB/utils/__init__.py
 pyThermoLinkDB/utils/convertor.py
+pyThermoLinkDB/utils/input_builder.py
 pyThermoLinkDB/utils/loader.py
 pyThermoLinkDB/utils/properties.py
 pyThermoLinkDB/utils/tools.py

{pythermolinkdb-1.4.16 → pythermolinkdb-1.5.0}/pyThermoLinkDB/__init__.py

@@ -6,6 +6,7 @@ from .app import (
     init,
     build_component_model_source,
     build_components_model_source,
+    build_constants_model_source,
     build_model_source,
     load_and_build_model_source,
     load_and_build_component_model_source,
@@ -25,6 +26,7 @@ from .thermo import (
 )
 
 __all__ = [
+    # config
     "__author__",
     "__version__",
     "__description__",
@@ -32,6 +34,7 @@ __all__ = [
     "init",
     "build_component_model_source",
     "build_components_model_source",
+    "build_constants_model_source",
     "build_model_source",
     "load_and_build_model_source",
     "build_mixture_model_source",

{pythermolinkdb-1.4.16 → pythermolinkdb-1.5.0}/pyThermoLinkDB/app.py

@@ -1,8 +1,13 @@
 # import packages/modules
 import logging
-from typing import Dict, List, Optional, Literal
+from typing import Dict, List, Optional, Literal, Any
 import pyThermoDB as ptdb
-from pyThermoDB import ComponentThermoDB, CompBuilder, MixtureThermoDB
+from pyThermoDB import (
+    CompBuilder,
+    ComponentThermoDB,
+    MixtureThermoDB,
+    ConstantsThermoDB
+)
 from pythermodb_settings.models import (
     Component,
     ComponentConfig,
@@ -13,7 +18,13 @@ from pythermodb_settings.models import (
 )
 # local
 from .docs import ThermoDBHub
-from .models import ModelSource, ComponentModelSource, MixtureModelSource
+from .docs.thermoutils import ThermoUtils
+from .models import (
+    ModelSource,
+    ComponentModelSource,
+    MixtureModelSource,
+    ConstantsModelSource
+)
 from .utils import (
     set_component_key,
     create_rules_from_str,
@@ -21,7 +32,11 @@ from .utils import (
     look_up_component_rules,
     find_mixture_ids_in_rules,
     normalize_rules,
-    look_up_mixture_rules
+    look_up_mixture_rules,
+    look_up_constants_rules,
+    look_up_default_rules,
+    combine_rules_into_constants_key,
+    extract_labels_from_constants_rules
 )
 from .config import DEFAULT_RULES_KEY
 # ! deps
@@ -31,6 +46,7 @@ from .config.deps import set_config, AppConfig
 logger = logging.getLogger(__name__)
 
 
+# SECTION: init thermodb hub
 def init() -> ThermoDBHub:
     '''
     Init thermolinkdb app
@@ -51,6 +67,7 @@ def init() -> ThermoDBHub:
         raise Exception("Error: {}".format(e))
 
 
+# SECTION: build component model source
 def build_component_model_source(
     component_thermodb: ComponentThermoDB,
     rules: Optional[
@@ -92,7 +109,7 @@ def build_component_model_source(
     try:
         # SECTION: create thermodb hub
         try:
-            thermodb_hub = init()
+            thermodb_hub: ThermoDBHub = init()
         except Exception as e:
             logger.error(f"Error in init thermodb hub: {e}")
             raise Exception(f"Error in init thermodb hub: {e}")
@@ -325,6 +342,7 @@ def build_component_model_source(
             rule_ = None
 
         # NOTE: name state as id
+        # ! thermodb_hub contains methods to transform the thermodb data and equations based on the provided rules, and build the model source data source and equation source
         # >> add
         add_thermodb_res_ = thermodb_hub.add_thermodb(
             name=name_state,
@@ -373,6 +391,7 @@ def build_component_model_source(
                     f"Failed to add thermodb for component: {name_formula}")
 
         # SECTION: build component model source
+        # ! thermodb_hub builds the data source and equation source based on the added thermodb and rules, and the built data source and equation source are used to create the component model source
         datasource, equationsource = thermodb_hub.build()
 
         # NOTE: create component model source
@@ -389,6 +408,8 @@ def build_component_model_source(
         logger.error(f"Error in build_component_model_source: {e}")
         raise Exception(f"Error in build_component_model_source: {e}")
 
+# SECTION: build components model source
+
 
 def build_components_model_source(
     components_thermodb: List[ComponentThermoDB],
@@ -444,6 +465,7 @@ def build_components_model_source(
         raise Exception(f"Error in build_components_model_source: {e}")
 
 
+# SECTION: build mixture model source
 def build_mixture_model_source(
     mixture_thermodb: MixtureThermoDB,
     rules: Optional[
@@ -789,6 +811,8 @@ def build_mixture_model_source(
         logger.error(f"Error in build_mixture_model_source: {e}")
         raise Exception(f"Error in build_mixture_model_source: {e}")
 
+# SECTION: build mixture model source for multiple mixtures
+
 
 def build_mixtures_model_source(
     mixtures_thermodb: List[MixtureThermoDB],
@@ -851,17 +875,261 @@ def build_mixtures_model_source(
         logger.error(f"Error in build_mixtures_model_source: {e}")
         raise Exception(f"Error in build_mixtures_model_source: {e}")
 
+# SECTION: build constant model source
+
+
+def build_constants_model_source(
+    constants_thermodb: ConstantsThermoDB,
+    rules: Optional[
+        Dict[str, Dict[str, ComponentRule]] | str
+    ] = None,
+    check_labels: bool = True,
+    overwrite_rules: bool = False,
+    verbose: bool = False,
+) -> ConstantsModelSource:
+    try:
+        # SECTION: create thermodb hub
+        try:
+            thermodb_hub: ThermoDBHub = init()
+        except Exception as e:
+            logger.error(f"Error in init thermodb hub: {e}")
+            raise Exception(f"Error in init thermodb hub: {e}")
+
+        # SECTION: extract constants thermodb
+        # NOTE: thermodb
+        thermodb: CompBuilder = constants_thermodb.thermodb
+        # NOTE: reference thermodb
+        # ! reference thermodb is optional
+        reference_thermodb: Optional[ReferenceThermoDB] = constants_thermodb.reference_thermodb
+
+        # check reference thermodb
+        if reference_thermodb:
+            # ! >>> reference configs
+            reference_configs: Dict[
+                str,
+                ComponentConfig
+            ] = reference_thermodb.configs
+
+            # ! >>> reference rules
+            reference_rules: Dict[
+                str,
+                ComponentRule
+            ] = reference_thermodb.rules
+
+            # ! >>> labels
+            labels: List[str] = reference_thermodb.labels if reference_thermodb.labels else [
+            ]
+
+            # ! >>> ignore labels
+            ignore_labels: List[str] = reference_thermodb.ignore_labels if reference_thermodb.ignore_labels else [
+            ]
+
+            # ! >>> ignore props
+            ignore_props: List[str] = reference_thermodb.ignore_props if reference_thermodb.ignore_props else [
+            ]
+
+            # ?? constants ids
+            constants_ids = list(reference_configs.keys())
+        else:
+            # ! set empty
+            reference_configs = {}
+            # >> for the case of no reference (reference_thermodb), set empty rules
+            reference_rules = {}
+            labels = []
+            ignore_labels = []
+            ignore_props = []
+            # constants ids
+            constants_ids = []
+
+        # NOTE: constant rules
+        # create dict to hold constant rules
+        if rules is None:
+            constant_rules_dict: Dict[str, Dict[str, ComponentRule]] = {
+                'Constants': reference_rules
+            }
+        else:
+            constant_rules_dict: Dict[str, Dict[str, ComponentRule]] = {
+                'Constants': {}
+            }
+
+        # SECTION: check rules
+        if rules:
+            # NOTE: verbose
+            if verbose:
+                logger.info(
+                    f"Checking rules for constants: using provided rules"
+                )
+
+            # NOTE: overwrite existing rules in the thermodb hub
+            if overwrite_rules:
+                # reset constant_rules_dict
+                constant_rules_dict = {}
+
+                # >> log
+                if verbose:
+                    logger.info(
+                        "Overwriting existing rules in the thermodb hub"
+                    )
+
+            # NOTE: load rules
+            if isinstance(rules, str):
+                try:
+                    rules = create_rules_from_str(rules)
+                except Exception as e:
+                    logger.error(f"Error in load rules from file: {e}")
+                    raise Exception(f"Error in load rules from file: {e}")
+            elif not isinstance(rules, dict):
+                logger.error(
+                    "Rules must be a dictionary or a file path to a YAML file.")
+                raise ValueError(
+                    "Rules must be a dictionary or a file path to a YAML file.")
+
+            # NOTE: check for constant rules if exists
+            # >> iterate over constants ids
+            for constants_id in constants_ids:
+                constant_rules_ = look_up_constants_rules(
+                    constants_id=constants_id,
+                    rules=rules,
+                )
+
+                if constant_rules_:
+                    constant_rules_dict[constants_id] = constant_rules_
+
+            # NOTE: check if `constant_rules_dict` is still empty, then use default rules if exists
+            all_empty = True
+
+            for key in constant_rules_dict:
+                # skip 'Constants' key
+                if key == 'Constants':
+                    continue
+
+                # check if rules for this constants id is not empty
+                if len(constant_rules_dict[key]) > 0:
+                    all_empty = False
+                    break
+
+            # ! combine all rules into 'Constants' key if all other keys are empty
+            combined_rules = combine_rules_into_constants_key(
+                rules=constant_rules_dict
+            )
+
+            # >> set combined rules to 'Constants' key
+            if combined_rules:
+                constant_rules_dict = {
+                    'Constants': combined_rules['Constants']
+                }
+
+            if (
+                all_empty is True and
+                combined_rules is None
+            ):
+                # ! >> by default rules key
+                default_rules_ = look_up_constants_rules(
+                    constants_id='ALL',
+                    rules=rules,
+                )
+
+                if default_rules_:
+                    constant_rules_dict = {
+                        'Constants': default_rules_
+                    }
+                else:
+                    # log
+                    logger.warning(
+                        f"No rules found for constants in the provided rules."
+                    )
+
+            # SECTION: extract labels
+            constants_rules_labels = extract_labels_from_constants_rules(
+                constant_rules_dict['Constants']
+            ) if constant_rules_dict['Constants'] else {}
+
+            # SECTION: check labels
+            # check label results
+            label_link = True
+
+            # NOTE: check labels
+            if (
+                check_labels and
+                len(labels) > 0 and
+                len(constants_rules_labels) > 0
+            ):
+                # check if all labels in constants_rules_labels are in labels
+                for label in constants_rules_labels:
+                    if label not in labels:
+                        # set
+                        label_link = False
+                        # log
+                        logger.error(
+                            f"Label '{label}' in rules not found in rules labels"
+                        )
+        else:
+            # NOTE: verbose
+            if verbose:
+                logger.info(
+                    f"No rules provided, using reference rules for constants")
+
+            # no rules provided, use reference rules
+            # check label results
+            label_link = False
+
+        # SECTION: add constants thermodb to thermodb hub
+        # >> set rule
+        rule_ = constant_rules_dict.get(
+            'Constants',
+            None
+        )
+
+        # ! >> check rule
+        if not rule_:
+            rule_ = None
+
+        # >> if empty, set to None
+        if rule_ and len(rule_) == 0:
+            rule_ = None
+
+        # NOTE: thermodb_hub contains methods to define thermodb items with the provided rules, and build the model source.
+        # >> add
+        add_thermodb_res_ = thermodb_hub.add_thermodb(
+            name='Constants',
+            data=thermodb,
+            rules=rule_,
+        )
+
+        # >> log
+        if verbose:
+            if add_thermodb_res_:
+                logger.info(f"Added thermodb for constants")
+            else:
+                logger.warning(f"Failed to add thermodb for constants")
+
+        # SECTION: build constant model source
+        constantssource = thermodb_hub._build_cte_src()
+
+        # NOTE: create constant model source
+        constant_model_source = ConstantsModelSource(
+            constants_source=constantssource,
+        )
+
+        # return
+        return constant_model_source
+    except Exception as e:
+        logger.error(f"Error in build_constants_model_source: {e}")
+        raise Exception(f"Error in build_constants_model_source: {e}")
+
+# SECTION: build model source for multiple components/mixtures
+
 
 def build_model_source(
-    source: List[ComponentModelSource] | List[MixtureModelSource]
+    source: List[ComponentModelSource] | List[MixtureModelSource] | List[ConstantsModelSource]
 ) -> ModelSource:
     '''
     Build model source from list of component model source
 
     Parameters
     ----------
-    source: List[ComponentModelSource] | List[MixtureModelSource]
-        List of ComponentModelSource/MixtureModelSource object containing data source and equation source
+    source: List[ComponentModelSource] | List[MixtureModelSource] | List[ConstantsModelSource]
+        List of ComponentModelSource/MixtureModelSource object containing data source, equation source, and constants source
 
     Returns
     -------
@@ -873,19 +1141,64 @@ def build_model_source(
         model_source = ModelSource(
             data_source={},
             equation_source={},
+            constants_source={}
         )
 
-        # iterate over components model source
+        # NOTE: iterate over components model source
         for component_model_source in source:
-            # add to model source
-            # >> data source
-            model_source.data_source.update(
-                component_model_source.data_source
-            )
-            # >> equation source
-            model_source.equation_source.update(
-                component_model_source.equation_source
-            )
+            # >> check type
+            if (
+                isinstance(component_model_source, ComponentModelSource) or
+                isinstance(component_model_source, MixtureModelSource)
+            ):
+                # ! for ComponentModelSource and MixtureModelSource
+                # add to model source
+                # >> data source
+                model_source.data_source.update(
+                    component_model_source.data_source
+                )
+                # >> equation source
+                model_source.equation_source.update(
+                    component_model_source.equation_source
+                )
+            elif isinstance(component_model_source, ConstantsModelSource):
+                # ! for ConstantsModelSource
+                # >> check if constants source is not empty
+                if (
+                    model_source.constants_source is not None and
+                    isinstance(model_source.constants_source, dict)
+                ):
+                    # add to model source
+                    # >> constants source
+                    model_source.constants_source.update(
+                        component_model_source.constants_source
+                    )
+            else:
+                logger.error(
+                    "Each item in source must be a ComponentModelSource, MixtureModelSource, or ConstantsModelSource object.")
+                raise ValueError(
+                    "Each item in source must be a ComponentModelSource, MixtureModelSource, or ConstantsModelSource object.")
+
+        # NOTE: symbol configurations
+        # ! datasource symbol configs
+        data_symbols = ThermoUtils().extract_data_symbols(
+            model_source.data_source
+        )
+
+        # ! equationsource symbol configs
+        equation_symbols = ThermoUtils().extract_equation_symbols(
+            model_source.equation_source
+        )
+
+        # ! constants source symbol configs
+        constants_symbols = ThermoUtils().extract_constants_symbols(
+            model_source.constants_source or {}
+        )
+
+        # >>> update model source symbol configs
+        model_source.data_symbols = data_symbols
+        model_source.equation_symbols = equation_symbols
+        model_source.constants_symbols = constants_symbols
 
         return model_source
     except Exception as e:

pythermolinkdb-1.5.0/pyThermoLinkDB/config/__init__.py

@@ -0,0 +1,21 @@
+from .settings import (
+    __author__,
+    __version__,
+    __description__
+)
+from .constants import (
+    DEFAULT_RULES_KEY,
+    DATA_KEY,
+    EQUATIONS_KEY,
+    CONSTANTS_KEY,
+)
+
+__all__ = [
+    "__author__",
+    "__version__",
+    "__description__",
+    "DEFAULT_RULES_KEY",
+    "DATA_KEY",
+    "EQUATIONS_KEY",
+    "CONSTANTS_KEY",
+]

{pythermolinkdb-1.4.16 → pythermolinkdb-1.5.0}/pyThermoLinkDB/config/constants.py

@@ -6,7 +6,9 @@ DEFAULT_RULES_KEY = "ALL"
 # NOTE: data/equations key
 DATA_KEY = "DATA"
 EQUATIONS_KEY = "EQUATIONS"
+CONSTANTS_KEY = "CONSTANTS"
 
 # SECTION: PyThermoDBLink/PyThermoDB
 DATASOURCE = "datasource"
 EQUATIONSOURCE = "equationsource"
+CONSTANTSSOURCE = "constantssource"

{pythermolinkdb-1.4.16 → pythermolinkdb-1.5.0}/pyThermoLinkDB/config/settings.py

@@ -1,7 +1,7 @@
 # setting
 
 # version
-__version__ = "1.4.16"
+__version__ = "1.5.0"
 # author
 __author__ = "Sina Gilassi"
 # description