PetThermoTools 0.2.39__py3-none-any.whl → 0.2.41__py3-none-any.whl

PetThermoTools/Path_wrappers.py

@@ -4,214 +4,347 @@ from PetThermoTools.Path import *
 
 def isobaric_crystallisation(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, 
                              T_path_C = None, T_start_C = None, T_end_C = None, dt_C = None, 
-                             P_bar = None, Fe3Fet_Liq = None, H2O_Liq = None, CO2_Liq = None, 
+                             P_bar = None, Fe3Fet_init = None, Fe3Fet_Liq = None, 
+                             H2O_init = None, CO2_init = None, H2O_Liq = None, CO2_Liq = None, 
                              find_liquidus = None, fO2_buffer = None, fO2_offset = None, 
                              label = None, Crystallinity_limit = None, fluid_sat = None, timeout = None,
-                             Suppress = ['rutile', 'tridymite'], Suppress_except=False):
-    '''
-    Simulates isobaric crystallization paths by calling the `multi_path` function, which computes the phase equilibria between solid, liquid, and fluid phases under specified conditions.
+                             Suppress = ['rutile', 'tridymite'], Suppress_except=False,
+                             multi_processing = True):
+    """
+    Simulates isobaric (constant-pressure) crystallization paths using the `multi_path` function.
 
     Parameters
     ----------
-    Model: str, optional
-        The thermodynamic model to use for calculations. Options include:
-        - "Holland" for Holland et al. phase equilibrium models.
-        - MELTS versions can be specified as "MELTSv1.0.2", "MELTSv1.1.0", "MELTSv1.2.0", or "pMELTS". Default is "MELTSv1.0.2".
-    bulk: dict or pandas.DataFrame
-        The initial bulk composition for the calculations. If a dictionary is provided, it is used for all calculations. If a DataFrame is provided, it can handle multiple compositions, with rows corresponding to different calculations.
-    Frac_solid: bool, optional
-        If True, solid phases are fractionated (removed) after each step of crystallization. Default is False.
-    Frac_fluid: bool, optional
-        If True, fluid phases are fractionated (removed) after each step. Default is False.
-    T_path_C: float or numpy.ndarray, optional
-        Temperature path for non-linear temperature steps. If specified, overrides the use of `T_start_C`, `T_end_C`, and `dt_C`.
-    T_start_C: float, optional
-        The starting temperature for crystallization, in degrees Celsius.
-    T_end_C: float, optional
-        The final temperature for crystallization, in degrees Celsius.
-    dt_C: float, optional
-        The temperature step size for each iteration, in degrees Celsius.
-    P_bar: float or numpy.ndarray, optional
-        The pressure at which crystallization occurs, in bars. Default assumes constant pressure (isobaric conditions).
-    Fe3Fet_Liq: float or numpy.ndarray, optional
-        The initial Fe³⁺/ΣFe ratio in the melt phase. If an array is provided, each entry corresponds to a different bulk composition. If None, this value must be specified in `bulk` or by using an oxygen fugacity buffer.
-    H2O_Liq: float or numpy.ndarray, optional
-        Initial H₂O content in the melt phase. Similar to `Fe3Fet_Liq`, an array can specify different water contents for each bulk composition.
-    CO2_Liq: float or numpy.ndarray, optional
-        Initial CO₂ content in the melt phase. Similar in usage to `H2O_Liq`.
-    find_liquidus: bool, optional
-        If True, the starting temperature is adjusted to the liquidus temperature of the system before crystallization. Default is False.
-    fO2_buffer: str, optional
-        Specifies an oxygen fugacity buffer to control the system's redox state. Options include "FMQ" (Fayalite-Magnetite-Quartz) or "NNO" (Nickel-Nickel Oxide).
-    fO2_offset: float or numpy.ndarray, optional
-        Log units of offset from the chosen `fO2_buffer`. For instance, an offset of -1 means 1 log unit below the buffer.
-    label: str, optional
-        A label or identifier for the simulation run. Useful for tracking multiple results.
-    Crystallinity_limit: float, optional
-        If specified, the simulation will stop when the total crystallinity (solid fraction) reaches the given limit.
-    fluid_sat: bool, optional
-        If True, the calculation starts from fluid saturation but no excess volatile phase is present initially. Default is False.
-    timeout: float, optional
-        Maximum allowed time for the simulation in seconds. If exceeded, the calculation will terminate early.
+    Model : str, optional
+        Thermodynamic model, options:
+            MELTS:
+                "pMELTS"
+                "MELTSv1.0.2"
+                "MELTSv1.1.0"
+                "MELTSv1.2.0"
+            MAGEMin:
+                "Green2025"
+                "Weller2024"
+    bulk : dict or pandas.DataFrame
+        Initial bulk composition(s). Dictionary for a single run; DataFrame for multiple runs.
+    Frac_solid : bool, optional
+        If True, solid phases are fractionated. Default is False.
+    Frac_fluid : bool, optional
+        If True, fluid phases are fractionated. Default is False.
+    T_path_C : float or ndarray, optional
+        Custom temperature path. Overrides T_start_C, T_end_C, dt_C.
+    T_start_C, T_end_C, dt_C : float, optional
+        Linear temperature path definition.
+    P_bar : float or ndarray, optional
+        Pressure in bars for isobaric conditions.
+    Fe3Fet_init, H2O_init, CO2_init : float or ndarray, optional
+        Initial redox and volatile content of the system.
+    find_liquidus : bool, optional
+        If True, starts at the liquidus. Default is False.
+    fO2_buffer : str, optional
+        Redox buffer (e.g., "FMQ", "NNO").
+    fO2_offset : float or ndarray, optional
+        Log unit offset from fO2 buffer.
+    label : str, optional
+        Label for the run.
+    Crystallinity_limit : float, optional
+        Stops if total crystallinity exceeds this value.
+    fluid_sat : bool, optional
+        If True, begins at fluid saturation. Default is False.
+    timeout : float, optional
+        Maximum runtime in seconds per calculation.
+    Suppress : list of str, optional
+        Phases to suppress. Default ['rutile', 'tridymite'].
+    Suppress_except : bool, optional
+        If True, suppresses all phases except those listed.
+    multi_processing : bool, optional
+        Enables multiprocessing. Default is True.
 
     Returns
     -------
-    Results : dict
-        Dictionary containing results of the isothermal decompression simulation, with compositions 
-        and thermodynamic properties for each step contained within phase-specific dataframes.
-    '''
+    dict
+        A dictionary of results with DataFrames for each phase.
+    """
+    if H2O_Liq is not None:
+        print('Warning - the kwarg "H2O_Liq" will be removed from v1.0.0 onwards. Please use "H2O_init" instead.')
+        if H2O_init is None:
+            H2O_init = H2O_Liq
+
+    if CO2_Liq is not None:
+        print('Warning - the kwarg "CO2_Liq" will be removed from v1.0.0 onwards. Please use "CO2_init" instead.')
+        if CO2_init is None:
+            CO2_init = CO2_Liq
+
+    if Fe3Fet_Liq is not None:
+        print('Warning - the kwarg "Fe3Fet_Liq" will be removed from v1.0.0 onwards. Please use "Fe3Fet_init" instead.')
+        if Fe3Fet_init is None:
+            Fe3Fet_init = Fe3Fet_Liq
+
     comp = bulk.copy()
 
     Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
                          T_path_C = T_path_C, T_start_C = T_start_C, T_end_C = T_end_C, dt_C = dt_C, 
-                         P_bar = P_bar, Fe3Fet_Liq = Fe3Fet_Liq, H2O_Liq = H2O_Liq, CO2_Liq = CO2_Liq, 
+                         P_bar = P_bar, Fe3Fet_init = Fe3Fet_init, H2O_init = H2O_init, CO2_init = CO2_init, 
                          find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, 
                          label = label, Crystallinity_limit = Crystallinity_limit, fluid_sat = fluid_sat, 
-                         timeout = timeout, Suppress = Suppress, Suppress_except=Suppress_except)
+                         timeout = timeout, Suppress = Suppress, Suppress_except=Suppress_except,
+                         multi_processing = multi_processing)
 
     return Results
 
 def isochoric_crystallisation(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, 
                               T_path_C = None, T_start_C = None, T_end_C = None, dt_C = None, 
-                              P_bar = None, Fe3Fet_Liq = None, H2O_Liq = None, CO2_Liq = None, 
+                              P_bar = None, Fe3Fet_init = None, Fe3Fet_Liq = None, 
+                              H2O_init = None, H2O_Liq = None, CO2_init = None, CO2_Liq = None, 
                               find_liquidus = None, fO2_buffer = None, fO2_offset = None, 
                               label = None, Crystallinity_limit = None, fluid_sat = None, 
-                              timeout = None, Suppress = ['rutile', 'tridymite'], Suppress_except=False):
-    '''
-    Computes isochorics crystallization paths using the multi_path function,which
-    computes the phase equilibria between solid, liquid and fluid phases.
-
-    Model: string
-        "MELTS" or "Holland". Dictates whether MELTS or MAGEMin calculations are performed. Default "MELTS".
-        Version of melts can be specified "MELTSv1.0.2", "MELTSv1.1.0", "MELTSv1.2.0", or "pMELTS". Default "v.1.0.2".
-
-    bulk: Dict or pd.DataFrame
-        Initial compositon for calculations. If type == Dict, the same initial composition will be used in all calculations.
-
-    Frac_solid: True/False
-        If True, solid phases will be removed from the system at the end of each step. Default False.
-
-    Frac_fluid: True/False
-        If True, fluid phases will be removed from the system at the end of each step. Default False.
-
-    T_path_C: float or np.ndarray
-        Used to specify the temperature path if non constant steps are used.
-    
-    T_start_C: float or np.ndarray
-        Initial temperature used for path calculations.
-
-    T_end_C: float or np.ndarray
-        Final temperature in crystallisation calculations.
-
-    dt_C: float or np.ndarray
-        Temperature increment during crystallisation calculations.
-
-    P_bar: float or np.ndarray
-        Calculation pressure - typically used when calculations are performed at a fixed P (e.g.,isobaric crystallisation).
-
-    Fe3Fet_Liq: float or np.ndarray
-        Fe 3+/total ratio. If type(comp) == dict, and type(Fe3Fet_Liq) == np.ndarray a new DataFrame will be constructed with bulk compositions varying only in their Fe3Fet_Liq value. If comp is a pd.DataFrame, a single Fe3Fet_Liq value may be passed (float) and will be used as the Fe redox state for all starting compostions, or an array of Fe3Fet_Liq values, equal to the number of compositions specified in comp can specify a different Fe redox state for each sample. If None, the Fe redox state must be specified in the comp variable or an oxygen fugacity buffer must be chosen.
-
-    H2O_Liq: float or np.ndarray
-        H2O content of the initial melt phase. If type(comp) == dict, and type(H2O_Liq) = np.ndarray a new DataFrame will be constructed with bulk compositions varying only in their H2O_Liq value. If comp is a pd.DataFrame, a single H2O_Liq value may be passes (float) and will be used as the initial melt H2O content for all starting compositions. Alternatively, if an array of H2O_Liq values is passed, equal to the number of compositions specified in comp, a different initial melt H2O value will be passed for each sample. If None, H2O_Liq must be specified in the comp variable.
-
-    find_liquidus: True/False
-        If True, the calculations will start with a search for the melt liquidus temperature. Default is False.
+                              timeout = None, Suppress = ['rutile', 'tridymite'], Suppress_except=False,
+                              multi_processing = True):
+    """
+    Simulates isochoric (constant-volume) crystallization paths using the `multi_path` function.
 
-    fO2_buffer: string
-        If the oxygen fugacity of the system is to be buffered during crystallisation/decompression, then an offset to a known buffer must be specified. Here the user can define the known buffer as either "FMQ" or "NNO".
+    Parameters
+    ----------
+    Model : str, optional
+        Thermodynamic model, options:
+            MELTS:
+                "pMELTS"
+                "MELTSv1.0.2"
+                "MELTSv1.1.0"
+                "MELTSv1.2.0"
+    bulk : dict or pandas.DataFrame
+        Initial bulk composition(s). Dictionary for a single run; DataFrame for multiple runs.
+    Frac_solid : bool, optional
+        If True, solid phases are fractionated. Default is False.
+    Frac_fluid : bool, optional
+        If True, fluid phases are fractionated. Default is False.
+    T_path_C : float or ndarray, optional
+        Custom temperature path. Overrides T_start_C, T_end_C, dt_C.
+    T_start_C, T_end_C, dt_C : float, optional
+        Linear temperature path definition.
+    P_bar : float or ndarray, optional
+        Pressure in bars for initial condition.
+    Fe3Fet_init, H2O_init, CO2_init : float or ndarray, optional
+        Initial redox and volatile content of the system.
+    find_liquidus : bool, optional
+        If True, starts at the liquidus. Default is False.
+    fO2_buffer : str, optional
+        Redox buffer (e.g., "FMQ", "NNO").
+    fO2_offset : float or ndarray, optional
+        Log unit offset from fO2 buffer.
+    label : str, optional
+        Label for the run.
+    Crystallinity_limit : float, optional
+        Stops if total crystallinity exceeds this value.
+    fluid_sat : bool, optional
+        If True, begins at fluid saturation. Default is False.
+    timeout : float, optional
+        Maximum runtime in seconds per calculation.
+    Suppress : list of str, optional
+        Phases to suppress. Default ['rutile', 'tridymite'].
+    Suppress_except : bool, optional
+        If True, suppresses all phases except those listed.
+    multi_processing : bool, optional
+        Enables multiprocessing. Default is True.
 
-    fO2_offset: float or np.ndarray
-        Offset from the buffer spcified in fO2_buffer (log units).
+    Returns
+    -------
+    dict
+        A dictionary of results with DataFrames for each phase.
+    """
+    if H2O_Liq is not None:
+        print('Warning - the kwarg "H2O_Liq" will be removed from v1.0.0 onwards. Please use "H2O_init" instead.')
+        if H2O_init is None:
+            H2O_init = H2O_Liq
 
-    Crystallinity_limit: float
-        If not none, the calculation will stop once the weight fraction of crytals in the system exceeds the number specified.
+    if CO2_Liq is not None:
+        print('Warning - the kwarg "CO2_Liq" will be removed from v1.0.0 onwards. Please use "CO2_init" instead.')
+        if CO2_init is None:
+            CO2_init = CO2_Liq
 
-    fluid_sat: True/False
-        If True, the calculation will start at the fluid saturated liquidus, but no excess volatile phase will be present at the start of the calculation.
+    if Fe3Fet_Liq is not None:
+        print('Warning - the kwarg "Fe3Fet_Liq" will be removed from v1.0.0 onwards. Please use "Fe3Fet_init" instead.')
+        if Fe3Fet_init is None:
+            Fe3Fet_init = Fe3Fet_Liq
 
-    Returns:
-    ----------
-    Results: Dict
-        Dictionary where each entry represents the results of a single calculation. Within the dictionary each single calculation is reported as a series of pandas DataFrames, displaying the composition and thermodynamic properties of each phase.
-    '''
     comp = bulk.copy()
 
     Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
                          T_path_C = T_path_C, T_start_C = T_start_C, T_end_C = T_end_C, dt_C = dt_C, 
-                         P_bar = P_bar, Fe3Fet_Liq = Fe3Fet_Liq, H2O_Liq = H2O_Liq, CO2_Liq=CO2_Liq, 
+                         P_bar = P_bar, Fe3Fet_init = Fe3Fet_init, H2O_init = H2O_init, CO2_init=CO2_init, 
                          find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, 
                          label = label, Crystallinity_limit = Crystallinity_limit, fluid_sat = fluid_sat, 
-                         timeout = timeout, isochoric = True, Suppress = Suppress, Suppress_except=Suppress_except)
+                         timeout = timeout, isochoric = True, Suppress = Suppress, Suppress_except=Suppress_except,
+                         multi_processing=multi_processing)
 
     return Results
 
-def polybaric_crystallisation_path(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, T_start_C = None, T_end_C = None, dt_C = None, P_start_bar = None, P_end_bar = None, dp_bar = None, Fe3Fet_Liq = None, H2O_Liq = None, find_liquidus = None, fO2_buffer = None, fO2_offset = None, label = None, timeout = None):
-    '''
-    Computes polybaric crystallization paths using the multi_path function, which
-    computes the phase equilibria between solid, liquid and fluid phases, where
-    pressure and temperature both change continuously throughout the crystallization
-    model.
-
-    Model: string
-        "MELTS" or "Holland". Dictates whether MELTS or MAGEMin calculations are performed. Default "MELTS".
-        Version of melts can be specified "MELTSv1.0.2", "MELTSv1.1.0", "MELTSv1.2.0", or "pMELTS". Default "v.1.0.2".
-
-    bulk: Dict or pd.DataFrame
-        Initial compositon for calculations. If type == Dict, the same initial composition will be used in all calculations.
-
-    Frac_solid: True/False
-        If True, solid phases will be removed from the system at the end of each  step. Default False.
-
-    Frac_fluid: True/False
-        If True, fluid phases will be removed from the system at the end of each  step. Default False.
-
-    T_start_C: float or np.ndarray
-        Initial temperature used for path calculations.
-
-    T_end_C: float or np.ndarray
-        Final temperature in crystallisation calculations.
-
-    dt_C: float or np.ndarray
-        Temperature increment during crystallisation calculations.
+def polybaric_crystallisation_path(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, 
+                                   T_path_C = None, T_start_C = None, T_end_C = None, dt_C = None, 
+                                   P_path_bar = None, P_start_bar = None, P_end_bar = None, dp_bar = None, 
+                                   Fe3Fet_init = None, Fe3Fet_Liq = None, H2O_init = None, H2O_Liq = None, 
+                                   CO2_init = None, CO2_Liq = None, find_liquidus = None, fO2_buffer = None, 
+                                   fO2_offset = None, label = None, timeout = None, multi_processing=True,
+                                   Suppress = ['rutile', 'tridymite'], Suppress_except=False):
+    """
+    Simulates polybaric crystallization along a user-specified P-T path using the `multi_path` function.
 
-    P_start_bar: float or np.ndarray
-        Initial pressure used for path calculations.
+    Parameters
+    ----------
+    Model : str, optional
+        Thermodynamic model, options:
+            MELTS:
+                "pMELTS"
+                "MELTSv1.0.2"
+                "MELTSv1.1.0"
+                "MELTSv1.2.0"
+            MAGEMin:
+                "Green2025"
+                "Weller2024"
+    bulk : dict or pandas.DataFrame
+        Initial bulk composition(s). Dictionary for a single run; DataFrame for multiple runs.
+    Frac_solid : bool, optional
+        If True, solid phases are fractionated. Default is False.
+    Frac_fluid : bool, optional
+        If True, fluid phases are fractionated. Default is False.
+    T_path_C : ndarray, optional
+        Custom temperature path. Overrides T_start_C, T_end_C, dt_C.
+    T_start_C, T_end_C, dt_C : float, optional
+        Linear temperature path definition.
+    P_path_bar : ndarray, optional
+        Pressure path in bars for polybaric conditions.
+    P_start_bar, P_end_bar, dp_bar : float, optional
+        Linear pressure path definition.
+    Fe3Fet_init, H2O_init, CO2_init : float or ndarray, optional
+        Initial redox and volatile content of the system.
+    find_liquidus : bool, optional
+        If True, starts at the liquidus. Default is False.
+    fO2_buffer : str, optional
+        Redox buffer (e.g., "FMQ", "NNO").
+    fO2_offset : float or ndarray, optional
+        Log unit offset from fO2 buffer.
+    label : str, optional
+        Label for the run.
+    Crystallinity_limit : float, optional
+        Stops if total crystallinity exceeds this value.
+    fluid_sat : bool, optional
+        If True, begins at fluid saturation. Default is False.
+    timeout : float, optional
+        Maximum runtime in seconds per calculation.
+    Suppress : list of str, optional
+        Phases to suppress. Default ['rutile', 'tridymite'].
+    Suppress_except : bool, optional
+        If True, suppresses all phases except those listed.
+    multi_processing : bool, optional
+        Enables multiprocessing. Default is True.
 
-    P_end_bar: float or np.ndarray
-        Final pressure in crystallisation calculations. If T_end_C is not None this value will not be used.
+    Returns
+    -------
+    dict
+        A dictionary of results with DataFrames for each phase.
+    """
+    if H2O_Liq is not None:
+        print('Warning - the kwarg "H2O_Liq" will be removed from v1.0.0 onwards. Please use "H2O_init" instead.')
+        if H2O_init is None:
+            H2O_init = H2O_Liq
 
-    dp_bar: float or np.ndarray
-        Pressure increment during crystallisation calculations.
+    if CO2_Liq is not None:
+        print('Warning - the kwarg "CO2_Liq" will be removed from v1.0.0 onwards. Please use "CO2_init" instead.')
+        if CO2_init is None:
+            CO2_init = CO2_Liq
 
-    Fe3Fet_Liq: float or np.ndarray
-        Fe 3+/total ratio. If type(comp) == dict, and type(Fe3Fet_Liq) == np.ndarray a new DataFrame will be constructed with bulk compositions varying only in their Fe3Fet_Liq value. If comp is a pd.DataFrame, a single Fe3Fet_Liq value may be passed (float) and will be used as the Fe redox state for all starting compostions, or an array of Fe3Fet_Liq values, equal to the number of compositions specified in comp can specify a different Fe redox state for each sample. If None, the Fe redox state must be specified in the comp variable or an oxygen fugacity buffer must be chosen.
+    if Fe3Fet_Liq is not None:
+        print('Warning - the kwarg "Fe3Fet_Liq" will be removed from v1.0.0 onwards. Please use "Fe3Fet_init" instead.')
+        if Fe3Fet_init is None:
+            Fe3Fet_init = Fe3Fet_Liq
 
-    H2O_Liq: float or np.ndarray
-        H2O content of the initial melt phase. If type(comp) == dict, and type(H2O_Liq) = np.ndarray a new DataFrame will be constructed with bulk compositions varying only in their H2O_Liq value. If comp is a pd.DataFrame, a single H2O_Liq value may be passes (float) and will be used as the initial melt H2O content for all starting compositions. Alternatively, if an array of H2O_Liq values is passed, equal to the number of compositions specified in comp, a different initial melt H2O value will be passed for each sample. If None, H2O_Liq must be specified in the comp variable.
+    comp = bulk.copy()
 
-    find_liquidus: True/False
-        If True, the calculations will start with a search for the melt liquidus temperature. Default is False.
+    Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
+                         T_path_C = T_path_C, T_start_C = T_start_C, T_end_C = T_end_C, dt_C = dt_C, 
+                         P_path_bar = P_path_bar, P_start_bar = P_start_bar, P_end_bar = P_end_bar, dp_bar = dp_bar, 
+                         Fe3Fet_init = Fe3Fet_init, H2O_init = H2O_init, CO2_init = CO2_init, find_liquidus = find_liquidus, 
+                         fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, 
+                         label = label, timeout = timeout, Suppress = Suppress, Suppress_except=Suppress_except,
+                         multi_processing=multi_processing)
 
-    fO2_buffer: string
-        If the oxygen fugacity of the system is to be buffered during crystallisation/decompression, then an offset to a known buffer must be specified. Here the user can define the known buffer as either "FMQ" or "NNO".
+    return Results
 
-    fO2_offset: float or np.ndarray
-        Offset from the buffer spcified in fO2_buffer (log units).
+def polybaric_crystallisation_onestep(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, 
+                                      T_start_C = None, T_end_C = None, dt_C = None, T_step_C = None, 
+                                      P_start_bar = None, P_end_bar = None, Fe3Fet_Liq = None, Fe3Fet_init = None,
+                                      H2O_Liq = None, H2O_init = None, CO2_Liq = None, CO2_init = None, 
+                                      find_liquidus = None, fO2_buffer = None, fO2_offset = None, label = None, 
+                                      timeout = None, multi_processing = True, Suppress = ['rutile', 'tridymite'], Suppress_except=False,):
+    """
+    Simulates polybaric crystallization along a user-specified P-T path using the `multi_path` function.
 
-    Returns:
+    Parameters
     ----------
-    Results: Dict
-        Dictionary where each entry represents the results of a single calculation. Within the dictionary each single calculation is reported as a series of pandas DataFrames, displaying the composition and thermodynamic properties of each phase.
-
-    '''
-    comp = bulk.copy()
+    Model : str, optional
+        Thermodynamic model, options:
+            MELTS:
+                "pMELTS"
+                "MELTSv1.0.2"
+                "MELTSv1.1.0"
+                "MELTSv1.2.0"
+            MAGEMin:
+                "Green2025"
+                "Weller2024"
+    bulk : dict or pandas.DataFrame
+        Initial bulk composition(s). Dictionary for a single run; DataFrame for multiple runs.
+    Frac_solid : bool, optional
+        If True, solid phases are fractionated. Default is False.
+    Frac_fluid : bool, optional
+        If True, fluid phases are fractionated. Default is False.
+    T_start_C, T_end_C, dt_C : float
+        Linear temperature path definition.
+    T_step_C: float
+        Temperature at which pressure changes.
+    P_start_bar, P_end_bar: float
+        Initial and final pressure (bars).
+    Fe3Fet_init, H2O_init, CO2_init : float or ndarray, optional
+        Initial redox and volatile content of the system.
+    find_liquidus : bool, optional
+        If True, starts at the liquidus. Default is False.
+    fO2_buffer : str, optional
+        Redox buffer (e.g., "FMQ", "NNO").
+    fO2_offset : float or ndarray, optional
+        Log unit offset from fO2 buffer.
+    label : str, optional
+        Label for the run.
+    Crystallinity_limit : float, optional
+        Stops if total crystallinity exceeds this value.
+    fluid_sat : bool, optional
+        If True, begins at fluid saturation. Default is False.
+    timeout : float, optional
+        Maximum runtime in seconds per calculation.
+    Suppress : list of str, optional
+        Phases to suppress. Default ['rutile', 'tridymite'].
+    Suppress_except : bool, optional
+        If True, suppresses all phases except those listed.
+    multi_processing : bool, optional
+        Enables multiprocessing. Default is True.
 
-    Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, T_start_C = T_start_C, T_end_C = T_end_C, dt_C = dt_C, P_start_bar = P_start_bar, P_end_bar = P_end_bar, dp_bar = dp_bar, Fe3Fet_Liq = Fe3Fet_Liq, H2O_Liq = H2O_Liq, find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, label = label, timeout = timeout)
+    Returns
+    -------
+    dict
+        A dictionary of results with DataFrames for each phase.
+    """
+    if H2O_Liq is not None:
+        print('Warning - the kwarg "H2O_Liq" will be removed from v1.0.0 onwards. Please use "H2O_init" instead.')
+        if H2O_init is None:
+            H2O_init = H2O_Liq
 
-    return Results
+    if CO2_Liq is not None:
+        print('Warning - the kwarg "CO2_Liq" will be removed from v1.0.0 onwards. Please use "CO2_init" instead.')
+        if CO2_init is None:
+            CO2_init = CO2_Liq
 
-def polybaric_crystallisation_onestep(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, T_start_C = None, T_end_C = None, dt_C = None, T_step_C = None, P_start_bar = None, P_end_bar = None, Fe3Fet_Liq = None, H2O_Liq = None, find_liquidus = None, fO2_buffer = None, fO2_offset = None, label = None, timeout = None):
+    if Fe3Fet_Liq is not None:
+        print('Warning - the kwarg "Fe3Fet_Liq" will be removed from v1.0.0 onwards. Please use "Fe3Fet_init" instead.')
+        if Fe3Fet_init is None:
+            Fe3Fet_init = Fe3Fet_Liq
 
     comp = bulk.copy()
 
@@ -245,7 +378,12 @@ def polybaric_crystallisation_onestep(Model = None, bulk = None, Frac_solid = No
             P_path_bar[i,np.where(T_path_C > T_step_C[i])] = P_start_bar[i]
             P_path_bar[i,np.where(T_path_C < T_step_C[i])] = P_end_bar[i]
 
-    Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, T_path_C = T_path_C, P_path_bar = P_path_bar, Fe3Fet_Liq = Fe3Fet_Liq, H2O_Liq = H2O_Liq, find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, label = label, timeout = timeout)
+    Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
+                        T_path_C = T_path_C, P_path_bar = P_path_bar, Fe3Fet_init = Fe3Fet_init, 
+                        H2O_init = H2O_init, CO2_init = CO2_init, 
+                        find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, 
+                        label = label, timeout = timeout, Suppress = Suppress, Suppress_except=Suppress_except,
+                        multi_processing=multi_processing)
 
     return Results
 
@@ -335,119 +473,170 @@ def polybaric_crystallisation_multistep(Model = None, bulk = None, Frac_solid =
 
     return Results
 
-def isothermal_decompression(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, T_C = None, P_start_bar = None, P_end_bar = None, dp_bar = None, Fe3Fet_Liq = None, H2O_Liq = None, CO2_Liq = None, find_liquidus = None, fO2_buffer = None, fO2_offset = None, label = None, timeout = None, fluid_sat = None):
+def isothermal_decompression(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, 
+                             T_C = None, P_start_bar = None, P_end_bar = None, dp_bar = None, 
+                             Fe3Fet_Liq = None, Fe3Fet_init = None, H2O_Liq = None, H2O_init = None,
+                             CO2_Liq = None, CO2_init = None, find_liquidus = None, fO2_buffer = None, 
+                             fO2_offset = None, label = None, timeout = None, fluid_sat = None, 
+                             Suppress = ['rutile', 'tridymite'], Suppress_except=False, multi_processing = True):
     """
-    Perform isothermal decompression calculations using the provided model and input parameters.
+    Simulates isothermal (constant-temperature) decompression calculations using the `multi_path` function.
 
-    This function calls the `multi_path` function to simulate decompression at constant temperature.
-
-    Parameters:
-    ----------
-    Model : string
-        Thermodynamic model to use (e.g., "MELTSv...", "Holland"). MELTS options are "pMELTS", "MELTSv1.0.2", "MELTSv1.1.0", and "MELTSv1.2.0".
-    bulk : dict or pd.DataFrame
-        Initial bulk composition for calculations. If a dictionary, the same composition is used 
-        across all steps.
-    Frac_solid : bool
-        Whether solid phases are fractionated at each step. Default is None.
-    Frac_fluid : bool
-        Whether fluid phases are fractionated at each step. Default is None.
-    T_C : float
-        The constant temperature (in Celsius) for the decompression.
-    P_start_bar : float
-        Initial pressure in bars for the decompression.
-    P_end_bar : float
-        Final pressure in bars for the decompression.
-    dp_bar : float
-        Pressure step size in bars.
-    Fe3Fet_Liq : float
-        Fe3+/total Fe ratio for the liquid phase.
-    H2O_Liq : float
-        Initial H2O content in the liquid phase.
-    CO2_Liq : float
-        Initial CO2 content in the liquid phase.
-    find_liquidus : bool
-        Whether to search for the liquidus temperature before decompression. Default is None.
-    fO2_buffer : string
-        Buffer for oxygen fugacity (e.g., "FMQ", "NNO"). Default is None.
-    fO2_offset : float
-        Offset from the oxygen fugacity buffer in log units.
-    label : string
-        Optional label for the calculation. Default is None.
-    timeout : int
-        Time limit for the calculation in seconds. Default is None.
-    fluid_sat : bool
-        Whether the system is fluid-saturated. Default is None.
-
-    Returns:
+    Parameters
     ----------
-    Results : dict
-        Dictionary containing results of the isothermal decompression simulation, with compositions 
-        and thermodynamic properties for each step contained within phase-specific dataframes.
+    Model : str, optional
+        Thermodynamic model, options:
+            MELTS:
+                "pMELTS"
+                "MELTSv1.0.2"
+                "MELTSv1.1.0"
+                "MELTSv1.2.0"
+            MAGEMin:
+                "Green2025"
+                "Weller2024"
+    bulk : dict or pandas.DataFrame
+        Initial bulk composition(s). Dictionary for a single run; DataFrame for multiple runs.
+    Frac_solid : bool, optional
+        If True, solid phases are fractionated. Default is False.
+    Frac_fluid : bool, optional
+        If True, fluid phases are fractionated. Default is False.
+    T_C : float or ndarray
+        Fixed temperature for each decompression calculation.
+    P_start_bar, P_end_bar, dp_bar : float or ndarray
+        Linear pressure path definition.
+    Fe3Fet_init, H2O_init, CO2_init : float or ndarray, optional
+        Initial redox and volatile content of the system.
+    find_liquidus : bool, optional
+        If True, starts at the liquidus. Default is False.
+    fO2_buffer : str, optional
+        Redox buffer (e.g., "FMQ", "NNO").
+    fO2_offset : float or ndarray, optional
+        Log unit offset from fO2 buffer.
+    label : str, optional
+        Label for the run.
+    fluid_sat : bool, optional
+        If True, begins at fluid saturation. Default is False.
+    timeout : float, optional
+        Maximum runtime in seconds per calculation.
+    Suppress : list of str, optional
+        Phases to suppress. Default ['rutile', 'tridymite'].
+    Suppress_except : bool, optional
+        If True, suppresses all phases except those listed.
+    multi_processing : bool, optional
+        Enables multiprocessing. Default is True.
+
+    Returns
+    -------
+    dict
+        A dictionary of results with DataFrames for each phase.
     """
+    if H2O_Liq is not None:
+        print('Warning - the kwarg "H2O_Liq" will be removed from v1.0.0 onwards. Please use "H2O_init" instead.')
+        if H2O_init is None:
+            H2O_init = H2O_Liq
+
+    if CO2_Liq is not None:
+        print('Warning - the kwarg "CO2_Liq" will be removed from v1.0.0 onwards. Please use "CO2_init" instead.')
+        if CO2_init is None:
+            CO2_init = CO2_Liq
+
+    if Fe3Fet_Liq is not None:
+        print('Warning - the kwarg "Fe3Fet_Liq" will be removed from v1.0.0 onwards. Please use "Fe3Fet_init" instead.')
+        if Fe3Fet_init is None:
+            Fe3Fet_init = Fe3Fet_Liq
+
     comp = bulk.copy()
-    Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, T_start_C = T_C, P_start_bar = P_start_bar, P_end_bar = P_end_bar, dp_bar = dp_bar, Fe3Fet_Liq = Fe3Fet_Liq, H2O_Liq = H2O_Liq, CO2_Liq = CO2_Liq, find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, label = label, timeout = timeout, fluid_sat = fluid_sat)
+    Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
+                         T_start_C = T_C, P_start_bar = P_start_bar, P_end_bar = P_end_bar, dp_bar = dp_bar, 
+                         Fe3Fet_init = Fe3Fet_init, H2O_init = H2O_init, CO2_init = CO2_init, find_liquidus = find_liquidus, 
+                         fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, label = label, timeout = timeout, 
+                         fluid_sat = fluid_sat, Suppress = Suppress, Suppress_except=Suppress_except,
+                         multi_processing=multi_processing)
 
     return Results
 
-def isentropic_decompression(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, T_C = None, P_start_bar = None, P_end_bar = None, dp_bar = None, Fe3Fet_Liq = None, H2O_Liq = None, CO2_Liq = None, find_liquidus = None, fO2_buffer = None, fO2_offset = None, label = None, timeout = None, fluid_sat = None):
+def isentropic_decompression(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, 
+                             T_C = None, P_start_bar = None, P_end_bar = None, dp_bar = None, 
+                             Fe3Fet_Liq = None, Fe3Fet_init = None, H2O_Liq = None, H2O_init = None,
+                             CO2_Liq = None, CO2_init = None, find_liquidus = None, fO2_buffer = None, 
+                             fO2_offset = None, label = None, timeout = None, fluid_sat = None, 
+                             Suppress = ['rutile', 'tridymite'], Suppress_except=False, multi_processing = True):
     """
-    Perform isentropic decompression calculations using the provided model and input parameters.
-
-    This function calls the `multi_path` function to simulate decompression at constant entropy.
+    Simulates isentropic (constant-entropy) decompression calculations using the `multi_path` function.
 
-    Parameters:
-    ----------
-    Model : string
-        Thermodynamic model to use (e.g., "MELTSv...", "Holland"). MELTS options are "pMELTS", "MELTSv1.0.2", "MELTSv1.1.0", and "MELTSv1.2.0".
-    bulk : dict or pd.DataFrame
-        Initial bulk composition for calculations. If a dictionary, the same composition is used 
-        across all steps.
-    Frac_solid : bool
-        Whether solid phases are fractionated at each step. Default is None.
-    Frac_fluid : bool
-        Whether fluid phases are fractionated at each step. Default is None.
-    T_C : float
-        The starting temperature (in Celsius) for the decompression.
-    P_start_bar : float
-        Initial pressure in bars for the decompression.
-    P_end_bar : float
-        Final pressure in bars for the decompression.
-    dp_bar : float
-        Pressure step size in bars.
-    Fe3Fet_Liq : float
-        Fe3+/total Fe ratio for the liquid phase.
-    H2O_Liq : float
-        Initial H2O content in the liquid phase.
-    CO2_Liq : float
-        Initial CO2 content in the liquid phase.
-    find_liquidus : bool
-        Whether to search for the liquidus temperature before decompression. Default is None.
-    fO2_buffer : string
-        Buffer for oxygen fugacity (e.g., "FMQ", "NNO"). Default is None.
-    fO2_offset : float
-        Offset from the oxygen fugacity buffer in log units.
-    label : string
-        Optional label for the calculation. Default is None.
-    timeout : int
-        Time limit for the calculation in seconds. Default is None.
-    fluid_sat : bool
-        Whether the system is fluid-saturated. Default is None.
-
-    Returns:
+    Parameters
     ----------
-    Results : dict
-        Dictionary containing results of the isentropic decompression simulation, with compositions 
-        and thermodynamic properties for each step contained within phase-specific dataframes.
+    Model : str, optional
+        Thermodynamic model, options:
+            MELTS:
+                "pMELTS"
+                "MELTSv1.0.2"
+                "MELTSv1.1.0"
+                "MELTSv1.2.0"
+    bulk : dict or pandas.DataFrame
+        Initial bulk composition(s). Dictionary for a single run; DataFrame for multiple runs.
+    Frac_solid : bool, optional
+        If True, solid phases are fractionated. Default is False.
+    Frac_fluid : bool, optional
+        If True, fluid phases are fractionated. Default is False.
+    T_C : float or ndarray
+        Initial temperature for each decompression calculation.
+    P_start_bar, P_end_bar, dp_bar : float or ndarray
+        Linear pressure path definition.
+    Fe3Fet_init, H2O_init, CO2_init : float or ndarray, optional
+        Initial redox and volatile content of the system.
+    find_liquidus : bool, optional
+        If True, starts at the liquidus. Default is False.
+    fO2_buffer : str, optional
+        Redox buffer (e.g., "FMQ", "NNO").
+    fO2_offset : float or ndarray, optional
+        Log unit offset from fO2 buffer.
+    label : str, optional
+        Label for the run.
+    fluid_sat : bool, optional
+        If True, begins at fluid saturation. Default is False.
+    timeout : float, optional
+        Maximum runtime in seconds per calculation.
+    Suppress : list of str, optional
+        Phases to suppress. Default ['rutile', 'tridymite'].
+    Suppress_except : bool, optional
+        If True, suppresses all phases except those listed.
+    multi_processing : bool, optional
+        Enables multiprocessing. Default is True.
+
+    Returns
+    -------
+    dict
+        A dictionary of results with DataFrames for each phase.
     """
+    if H2O_Liq is not None:
+        print('Warning - the kwarg "H2O_Liq" will be removed from v1.0.0 onwards. Please use "H2O_init" instead.')
+        if H2O_init is None:
+            H2O_init = H2O_Liq
+
+    if CO2_Liq is not None:
+        print('Warning - the kwarg "CO2_Liq" will be removed from v1.0.0 onwards. Please use "CO2_init" instead.')
+        if CO2_init is None:
+            CO2_init = CO2_Liq
+
+    if Fe3Fet_Liq is not None:
+        print('Warning - the kwarg "Fe3Fet_Liq" will be removed from v1.0.0 onwards. Please use "Fe3Fet_init" instead.')
+        if Fe3Fet_init is None:
+            Fe3Fet_init = Fe3Fet_Liq
+
     comp = bulk.copy()
-    Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, T_start_C = T_C, P_start_bar = P_start_bar, P_end_bar = P_end_bar, dp_bar = dp_bar, Fe3Fet_Liq = Fe3Fet_Liq, H2O_Liq = H2O_Liq, CO2_Liq = CO2_Liq, find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, label = label, timeout = timeout, isentropic = True, fluid_sat = fluid_sat)
+    Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
+                        T_start_C = T_C, P_start_bar = P_start_bar, P_end_bar = P_end_bar, dp_bar = dp_bar, 
+                        Fe3Fet_init = Fe3Fet_init, H2O_init = H2O_init, CO2_init = CO2_init, find_liquidus = find_liquidus, 
+                        fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, label = label, timeout = timeout, 
+                        isentropic = True, fluid_sat = fluid_sat, Suppress = Suppress, Suppress_except=Suppress_except,
+                         multi_processing=multi_processing)
 
     return Results
 
-def isenthalpic_decompression(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, T_C = None, P_start_bar = None, P_end_bar = None, dp_bar = None, Fe3Fet_Liq = None, H2O_Liq = None, CO2_Liq = None, find_liquidus = None, fO2_buffer = None, fO2_offset = None, label = None, timeout = None, fluid_sat = None):
+# def isenthalpic_decompression(Model = None, bulk = None, Frac_solid = None, Frac_fluid = None, T_C = None, P_start_bar = None, P_end_bar = None, dp_bar = None, Fe3Fet_Liq = None, H2O_Liq = None, CO2_Liq = None, find_liquidus = None, fO2_buffer = None, fO2_offset = None, label = None, timeout = None, fluid_sat = None):
 
-    comp = bulk.copy()
-    Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, T_start_C = T_C, P_start_bar = P_start_bar, P_end_bar = P_end_bar, dp_bar = dp_bar, Fe3Fet_Liq = Fe3Fet_Liq, H2O_Liq = H2O_Liq, CO2_Liq = CO2_Liq, find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, label = label, timeout = timeout, isenthalpic = True, fluid_sat = fluid_sat)
+#     comp = bulk.copy()
+#     Results = multi_path(Model = Model, bulk = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, T_start_C = T_C, P_start_bar = P_start_bar, P_end_bar = P_end_bar, dp_bar = dp_bar, Fe3Fet_Liq = Fe3Fet_Liq, H2O_Liq = H2O_Liq, CO2_Liq = CO2_Liq, find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset, label = label, timeout = timeout, isenthalpic = True, fluid_sat = fluid_sat)
 
-    return Results
+#     return Results