PetThermoTools 0.2.40__tar.gz → 0.2.41__tar.gz

{PetThermoTools-0.2.40/src/PetThermoTools.egg-info → PetThermoTools-0.2.41}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: PetThermoTools
-Version: 0.2.40
+Version: 0.2.41
 Summary: PetThermoTools
 Home-page: https://github.com/gleesonm1/PetThermoTools
 Author: Matthew Gleeson

{PetThermoTools-0.2.40 → PetThermoTools-0.2.41}/setup.py

@@ -30,7 +30,7 @@ setup(
     },
     install_requires=[
             'pandas',
-            'numpy<2',
+            'numpy',
             'matplotlib',
             'scikit-learn',
             'scipy',

{PetThermoTools-0.2.40 → PetThermoTools-0.2.41}/src/PetThermoTools/Barom.py

@@ -186,7 +186,18 @@ def mineral_cosaturation(Model="MELTSv1.0.2", cores=int(np.floor(multiprocessing
     Results : dict
         Raw simulation outputs for each pressure step.
     """
-        
+    ## make sure everything is a float
+    T_initial_C = to_float(T_initial_C)
+    T_maxdrop_C = to_float(T_maxdrop_C)
+    T_cut_C = to_float(T_cut_C)
+
+    P_bar      = to_float(P_bar)
+
+    Fe3Fet_init= to_float(Fe3Fet_init)
+    H2O_init   = to_float(H2O_init)
+    CO2_init   = to_float(CO2_init)
+    fO2_offset = to_float(fO2_offset)
+    
     comp = bulk.copy()
     if H2O_Sat:
         comp['H2O_Liq'] = 20

{PetThermoTools-0.2.40 → PetThermoTools-0.2.41}/src/PetThermoTools/GenFuncs.py

@@ -51,6 +51,17 @@ Names_MM = {'liq1': '_Liq',
             'spl1': '_Sp',
             'spl2': '_Sp2'}
 
+def to_float(x):
+    if x is None:
+        return None
+    if isinstance(x, (int, float)):
+        return float(x)
+    if isinstance(x, (list, tuple)):
+        return [float(v) for v in x]
+    if isinstance(x, np.ndarray):
+        return x.astype(float)
+    return x  # leave unchanged if unexpected type
+
 def label_results(Result,label):
     Results = Result.copy()
     new_out = {}

{PetThermoTools-0.2.40 → PetThermoTools-0.2.41}/src/PetThermoTools/Melting.py

@@ -49,6 +49,17 @@ def AdiabaticDecompressionMelting(cores = multiprocessing.cpu_count(),
                                   P_path_bar = None, Frac = False, prop = None, 
                                   fO2_buffer = None, fO2_offset = None, Fe3Fet = None, MELTS_filter = True):
     
+    Tp_C        = to_float(Tp_C)
+
+    P_path_bar = to_float(P_path_bar)
+    P_start_bar= to_float(P_start_bar)
+    P_end_bar  = to_float(P_end_bar)
+    dp_bar     = to_float(dp_bar)
+
+    Fe3Fet = to_float(Fe3Fet)
+    fO2_offset = to_float(fO2_offset)
+
+
     if Tp_Method == "pyMelt":
         try:
             import pyMelt as m
@@ -265,7 +276,7 @@ def AdiabaticMelt(q, index, *, Model = None, comp_1 = None, comp_2 = None, comp_
         if type(comp_1) == dict:
             comp_julia = jl.seval("Dict")(comp_1) 
         else:
-            comp_new = comp_1.loc[i].to_dict()
+            comp_new = comp_1.loc[0].to_dict()
             comp_julia = jl.seval("Dict")(comp_new)
 
         Output_jl = jl.MAGEMinCalc.AdiabaticDecompressionMelting(comp = comp_julia, P_start_kbar = P_start_bar/1000.0, 

{PetThermoTools-0.2.40 → PetThermoTools-0.2.41}/src/PetThermoTools/Path.py

@@ -98,6 +98,26 @@ def multi_path(cores = None, Model = None, bulk = None, comp = None, Frac_solid
         Dictionary with each run's label as key. Values are sub-dictionaries of phase/property DataFrames.
         Includes `Input` key summarizing model configuration per run.
     """
+    ## make sure everything is a float
+    T_C        = to_float(T_C)
+    T_path_C   = to_float(T_path_C)
+    T_start_C  = to_float(T_start_C)
+    T_end_C    = to_float(T_end_C)
+    dt_C       = to_float(dt_C)
+
+    P_bar      = to_float(P_bar)
+    P_path_bar = to_float(P_path_bar)
+    P_start_bar= to_float(P_start_bar)
+    P_end_bar  = to_float(P_end_bar)
+    dp_bar     = to_float(dp_bar)
+
+    Fe3Fet_init= to_float(Fe3Fet_init)
+    Fe3Fet_Liq = to_float(Fe3Fet_Liq)
+    H2O_init   = to_float(H2O_init)
+    H2O_Liq    = to_float(H2O_Liq)
+    CO2_init   = to_float(CO2_init)
+    CO2_Liq    = to_float(CO2_Liq)
+    fO2_offset = to_float(fO2_offset)
 
     if timeout is None:
         timeout = 180
@@ -153,7 +173,7 @@ def multi_path(cores = None, Model = None, bulk = None, comp = None, Frac_solid
 
     # ensure the bulk composition has the correct headers etc.
     comp = comp_fix(Model = Model, comp = comp, Fe3Fet_Liq = Fe3Fet_init, H2O_Liq = H2O_init, CO2_Liq = CO2_init)
-
+    
     if type(comp) == dict:
         if comp['H2O_Liq'] == 0.0 and "MELTS" in Model:
             raise Warning("Adding small amounts of H$_{2}$O may improve the ability of MELTS to accurately reproduce the saturation of oxide minerals. Additionally, sufficient H$_{2}$O is required in the model for MELTS to predict the crystallisation of apatite, rather than whitlockite.")
@@ -473,28 +493,48 @@ def path_multi(q, index, *, Model = None, comp = None, Frac_solid = None, Frac_f
 
         jl.seval("using MAGEMinCalc")
   
-
     for i in index:
         try:
             if "MELTS" in Model:
                 if type(comp) == dict:
-                    Results, tr = path_MELTS(Model = Model, comp = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
-                                            T_initial_C = 1400, T_C = T_C[i], T_path_C = T_path_C[i], T_start_C = T_start_C[i], 
-                                            T_end_C = T_end_C[i], dt_C = dt_C[i], P_bar = P_bar[i], P_path_bar = P_path_bar[i], 
-                                            P_start_bar = P_start_bar[i], P_end_bar = P_end_bar[i], dp_bar = dp_bar[i], 
-                                            isenthalpic = isenthalpic, isentropic = isentropic, isochoric = isochoric, 
-                                            find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset[i], 
-                                            fluid_sat = fluid_sat, Crystallinity_limit = Crystallinity_limit, Suppress = Suppress, 
-                                            Suppress_except=Suppress_except, trail = trail, melts = melts)
+                    if trail is not None:
+                        Results, tr = path_MELTS(Model = Model, comp = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
+                                                T_initial_C = 1400, T_C = T_C[i], T_path_C = T_path_C[i], T_start_C = T_start_C[i], 
+                                                T_end_C = T_end_C[i], dt_C = dt_C[i], P_bar = P_bar[i], P_path_bar = P_path_bar[i], 
+                                                P_start_bar = P_start_bar[i], P_end_bar = P_end_bar[i], dp_bar = dp_bar[i], 
+                                                isenthalpic = isenthalpic, isentropic = isentropic, isochoric = isochoric, 
+                                                find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset[i], 
+                                                fluid_sat = fluid_sat, Crystallinity_limit = Crystallinity_limit, Suppress = Suppress, 
+                                                Suppress_except=Suppress_except, trail = trail, melts = melts)
+                    else:
+                        Results = path_MELTS(Model = Model, comp = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
+                                                T_initial_C = 1400, T_C = T_C[i], T_path_C = T_path_C[i], T_start_C = T_start_C[i], 
+                                                T_end_C = T_end_C[i], dt_C = dt_C[i], P_bar = P_bar[i], P_path_bar = P_path_bar[i], 
+                                                P_start_bar = P_start_bar[i], P_end_bar = P_end_bar[i], dp_bar = dp_bar[i], 
+                                                isenthalpic = isenthalpic, isentropic = isentropic, isochoric = isochoric, 
+                                                find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset[i], 
+                                                fluid_sat = fluid_sat, Crystallinity_limit = Crystallinity_limit, Suppress = Suppress, 
+                                                Suppress_except=Suppress_except, trail = trail, melts = melts)
+
                 else:
-                    Results, tr = path_MELTS(Model = Model, comp = comp.loc[i].to_dict(), Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
-                                            T_initial_C = 1400, T_C = T_C[i], T_path_C = T_path_C[i], T_start_C = T_start_C[i], 
-                                            T_end_C = T_end_C[i], dt_C = dt_C[i], P_bar = P_bar[i], P_path_bar = P_path_bar[i], 
-                                            P_start_bar = P_start_bar[i], P_end_bar = P_end_bar[i], dp_bar = dp_bar[i], 
-                                            isenthalpic = isenthalpic, isentropic = isentropic, isochoric = isochoric, 
-                                            find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset[i], 
-                                            fluid_sat = fluid_sat, Crystallinity_limit = Crystallinity_limit, Suppress = Suppress, 
-                                            Suppress_except=Suppress_except, trail = trail, melts = melts)
+                    if trail is not None:
+                        Results, tr = path_MELTS(Model = Model, comp = comp.loc[i].to_dict(), Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
+                                                T_initial_C = 1400, T_C = T_C[i], T_path_C = T_path_C[i], T_start_C = T_start_C[i], 
+                                                T_end_C = T_end_C[i], dt_C = dt_C[i], P_bar = P_bar[i], P_path_bar = P_path_bar[i], 
+                                                P_start_bar = P_start_bar[i], P_end_bar = P_end_bar[i], dp_bar = dp_bar[i], 
+                                                isenthalpic = isenthalpic, isentropic = isentropic, isochoric = isochoric, 
+                                                find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset[i], 
+                                                fluid_sat = fluid_sat, Crystallinity_limit = Crystallinity_limit, Suppress = Suppress, 
+                                                Suppress_except=Suppress_except, trail = trail, melts = melts)
+                    else:
+                        Results = path_MELTS(Model = Model, comp = comp.loc[i].to_dict(), Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, 
+                                                T_initial_C = 1400, T_C = T_C[i], T_path_C = T_path_C[i], T_start_C = T_start_C[i], 
+                                                T_end_C = T_end_C[i], dt_C = dt_C[i], P_bar = P_bar[i], P_path_bar = P_path_bar[i], 
+                                                P_start_bar = P_start_bar[i], P_end_bar = P_end_bar[i], dp_bar = dp_bar[i], 
+                                                isenthalpic = isenthalpic, isentropic = isentropic, isochoric = isochoric, 
+                                                find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset[i], 
+                                                fluid_sat = fluid_sat, Crystallinity_limit = Crystallinity_limit, Suppress = Suppress, 
+                                                Suppress_except=Suppress_except, trail = trail, melts = melts)
             else:
                 if fO2_offset[i] is None:
                     fO2_offset[i] = 0.0

{PetThermoTools-0.2.40 → PetThermoTools-0.2.41}/src/PetThermoTools/PhaseDiagrams.py

@@ -66,6 +66,26 @@ def phaseDiagram_calc(cores = None, Model = None, bulk = None, T_C = None, P_bar
     pandas.DataFrame
         A dataframe containing the phase diagram results.
     """
+
+    ## make sure everything is a float
+    T_C        = to_float(T_C)
+    T_min_C   = to_float(T_min_C)
+    T_max_C  = to_float(T_max_C)
+    T_num   = to_float(T_num)
+
+    P_bar      = to_float(P_bar)
+    P_min_bar = to_float(P_min_bar)
+    P_max_bar= to_float(P_max_bar)
+    P_num  = to_float(P_num)
+
+    Fe3Fet_init= to_float(Fe3Fet_init)
+    Fe3Fet_Liq = to_float(Fe3Fet_Liq)
+    H2O_init   = to_float(H2O_init)
+    H2O_Liq    = to_float(H2O_Liq)
+    CO2_init   = to_float(CO2_init)
+    CO2_Liq    = to_float(CO2_Liq)
+    fO2_offset = to_float(fO2_offset)
+
     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:
@@ -299,7 +319,7 @@ def phaseDiagram_calc(cores = None, Model = None, bulk = None, T_C = None, P_bar
     return Combined
 
 def phaseDiagram_refine(Data = None, Model = None, bulk = None, Fe3Fet_Liq = None, H2O_Liq = None, CO2_Liq = None, 
-                        fO2_buffer = None, fO2_offset = None, i_max = 25):
+                        fO2_buffer = None, fO2_offset = None, i_max = 150):
     Combined = Data.copy()
     # find existing T,P data
     T_C = Combined['T_C'].unique()

{PetThermoTools-0.2.40 → PetThermoTools-0.2.41}/src/PetThermoTools/_version.py

@@ -5,4 +5,4 @@
 # 1) we don't load dependencies by storing it in __init__.py
 # 2) we can import it in setup.py for the same reason
 # 3) we can import it into your module
-__version__ = '0.2.40'
+__version__ = '0.2.41'

{PetThermoTools-0.2.40 → PetThermoTools-0.2.41/src/PetThermoTools.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: PetThermoTools
-Version: 0.2.40
+Version: 0.2.41
 Summary: PetThermoTools
 Home-page: https://github.com/gleesonm1/PetThermoTools
 Author: Matthew Gleeson

{PetThermoTools-0.2.40 → PetThermoTools-0.2.41}/src/PetThermoTools.egg-info/requires.txt

@@ -1,5 +1,5 @@
 pandas
-numpy<2
+numpy
 matplotlib
 scikit-learn
 scipy