PetThermoTools 0.2.40__py3-none-any.whl → 0.2.41__py3-none-any.whl

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/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/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/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/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/_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.dist-info → PetThermoTools-0.2.41.dist-info}/METADATA

@@ -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
@@ -12,7 +12,7 @@ Classifier: Operating System :: OS Independent
 Requires-Python: >=3.8
 Description-Content-Type: text/markdown
 Requires-Dist: pandas
-Requires-Dist: numpy<2
+Requires-Dist: numpy
 Requires-Dist: matplotlib
 Requires-Dist: scikit-learn
 Requires-Dist: scipy

{PetThermoTools-0.2.40.dist-info → PetThermoTools-0.2.41.dist-info}/RECORD

@@ -1,20 +1,20 @@
-PetThermoTools/Barom.py,sha256=2NLhuidKKG8ljaXdWtQfGUE7QgIVMjHyJZq0GUtsayI,45818
+PetThermoTools/Barom.py,sha256=6uObJ8ZsHQD6r46ZAyBQGiuVKbmdIVMe4SFp5v-Vigg,46149
 PetThermoTools/Compositions.py,sha256=65NzfduzWdfHJ8VmHBN1Cv7fMz7kF3QbDVLei-e4v00,1483
-PetThermoTools/GenFuncs.py,sha256=KS2zgccvUWDU_A4e6tK7NQrBrHYHTysHiFGC8WdilW8,17824
+PetThermoTools/GenFuncs.py,sha256=qiDB0Tdxu4sErSZGCl_Hm6ZUginDI2LG0s9YGiiRqBw,18130
 PetThermoTools/Holland.py,sha256=udBFeVUyTBpSfLIhx7Hy6o0I8ApNCDvwU_gZa0diY5w,7251
 PetThermoTools/Installation.py,sha256=UfVOW1NZFdzMWPyID5u7t0KwvpJA0AqYohzidXIAwYs,6098
 PetThermoTools/Liq.py,sha256=BxAiHTeVQSLgpJT1Ac71apOQYmY3LGTPrxXclwE4F6w,35145
 PetThermoTools/MELTS.py,sha256=MIW1QUF-W76xjS4nD4tmFXKzYdh7ghY4W05kXU3hoBc,76412
-PetThermoTools/Melting.py,sha256=6EXjDJi5ZEZkQdoZbClRvnm3la_9c1tqurwyagcp5ts,12808
-PetThermoTools/Path.py,sha256=gF8C_bGV_BkVyCvBYEVWN2A6TcfHAppiV4jAOmJilA8,35207
+PetThermoTools/Melting.py,sha256=O6BX_NEWsjLrdkpaZSwPYqQOzIvSHxfyOMKtg7HSmZc,13061
+PetThermoTools/Path.py,sha256=9ijpgp91QNRUftnR80F7wWgenWr8bsZkaZ20OIdOD0M,38116
 PetThermoTools/Path_wrappers.py,sha256=gUxs_4Qbk4MLlLl4iySxfbfKU34588bIJAYyhHmhFdc,30177
-PetThermoTools/PhaseDiagrams.py,sha256=7tagrboKpln3fTXOZVX1ouxhzhV2-cmWGo9Qtmtsfn4,29285
+PetThermoTools/PhaseDiagrams.py,sha256=CqiZbP3R2DHTHXI6EYam91Lqz_CqrRjyxG01FlOUVHU,29847
 PetThermoTools/Plotting.py,sha256=uvL_j2emMveGumLQ-IeJqyMXGUQT_PyInOpGnsWziAI,28992
 PetThermoTools/Saturation.py,sha256=m014Wtcd6pT8qmQhUoQQczZEB6dX3iIdxsCGtxmuOh0,29806
 PetThermoTools/__init__.py,sha256=PbiwQj_mNNEwuIZOLETmtMMshiXa50wjCA6mfvpOpOs,2393
-PetThermoTools/_version.py,sha256=_VYZ5bFE97hEGZ_S_lc6cSL5MwEE0cohtbh7q3t2VcM,296
-PetThermoTools-0.2.40.dist-info/LICENSE.txt,sha256=-mkx4iEw8Pk1RZUvncBhGLW87Uur5JB7FBQtOmX-VP0,1752
-PetThermoTools-0.2.40.dist-info/METADATA,sha256=LEddDdRVihjM4jtAPOkPKt6Qm5jYAWtjKOM8u0ZdFm4,796
-PetThermoTools-0.2.40.dist-info/WHEEL,sha256=tZoeGjtWxWRfdplE7E3d45VPlLNQnvbKiYnx7gwAy8A,92
-PetThermoTools-0.2.40.dist-info/top_level.txt,sha256=IqK8iYBR3YJozzMOTRZ8x8mU2k6x8ycoMBxZTm-I06U,15
-PetThermoTools-0.2.40.dist-info/RECORD,,
+PetThermoTools/_version.py,sha256=WvrDLHqvUFROTO0ipm6xZxsmiXhJ3Pibqtgbf_NAJkM,296
+PetThermoTools-0.2.41.dist-info/LICENSE.txt,sha256=-mkx4iEw8Pk1RZUvncBhGLW87Uur5JB7FBQtOmX-VP0,1752
+PetThermoTools-0.2.41.dist-info/METADATA,sha256=DQ0lx7W5xgUFICbzLIyjAzANmDoHfdU1bPe4Op9Jh2U,794
+PetThermoTools-0.2.41.dist-info/WHEEL,sha256=tZoeGjtWxWRfdplE7E3d45VPlLNQnvbKiYnx7gwAy8A,92
+PetThermoTools-0.2.41.dist-info/top_level.txt,sha256=IqK8iYBR3YJozzMOTRZ8x8mU2k6x8ycoMBxZTm-I06U,15
+PetThermoTools-0.2.41.dist-info/RECORD,,