PetThermoTools 0.2.28__py3-none-any.whl → 0.2.30__py3-none-any.whl

PetThermoTools/GenFuncs.py

@@ -220,7 +220,11 @@ def stich(Res, multi = None, Model = None, Frac_fluid = None, Frac_solid = None)
                 Result = stich_work(Results = Result, Order = Order, Model = "MELTS", Frac_fluid = Frac_fluid, Frac_solid = Frac_solid)
                 Results[Ind] = Result.copy()
     else:
-        Order = ['SiO2', 'TiO2', 'Al2O3', 'Cr2O3', 'FeOt', 'MgO', 'CaO', 'Na2O', 'K2O', 'H2O', 'Fe3Fet']
+        if Model == "Weller2024":
+            Order = ['SiO2', 'TiO2', 'Al2O3', 'Cr2O3', 'FeOt', 'MgO', 'CaO', 'Na2O', 'K2O', 'Fe3Fet']
+        else:
+            Order = ['SiO2', 'TiO2', 'Al2O3', 'Cr2O3', 'FeOt', 'MgO', 'CaO', 'Na2O', 'K2O', 'H2O', 'Fe3Fet']
+
         if multi is None:
             Results = stich_work(Results = Results, Order = Order, Model = "Holland", Frac_fluid = Frac_fluid, Frac_solid = Frac_solid)
         else:

PetThermoTools/Liq.py

@@ -15,20 +15,21 @@ from tqdm.notebook import tqdm, trange
 def equilibrate_multi(cores = None, Model = None, bulk = None, T_C = None, P_bar = None, 
                       Fe3Fet_Liq = None, H2O_Liq = None, CO2_Liq = None, fO2_buffer = None, fO2_offset = None,
                       timeout = None, copy_columns = None, Suppress = None):
-    
-    try:
-        from meltsdynamic import MELTSdynamic
-    except:
-        Warning('alphaMELTS for Python files are not on the python path. \n Please add these files to the path running \n import sys \n sys.path.append(r"insert_your_path_to_melts_here") \n You are looking for the location of the meltsdynamic.py file')
+
+    if "MELTS" in Model:
+        try:
+            from meltsdynamic import MELTSdynamic
+        except:
+            Warning('alphaMELTS for Python files are not on the python path. \n Please add these files to the path running \n import sys \n sys.path.append(r"insert_your_path_to_melts_here") \n You are looking for the location of the meltsdynamic.py file')
 
     comp = bulk.copy()
 
     if Model is None:
         Model = "MELTSv1.0.2"
 
-    if Model == "Holland":
-        import pyMAGEMINcalc as MM
-        print('pyMAGEMinCalc version: ' + str(MM.__version__))
+    # if Model == "Holland":
+    #     import pyMAGEMINcalc as MM
+    #     print('pyMAGEMinCalc version: ' + str(MM.__version__))
 
     if cores is None:
         cores = multiprocessing.cpu_count()
@@ -336,13 +337,18 @@ def equilibrate_multi(cores = None, Model = None, bulk = None, T_C = None, P_bar
                     except:
                         continue
             else:
-                if len(qs[0]) > 0:
-                    Output, index = qs[0]
-                    Output = Results[0]
-                    Affinity = Results[1]
-                
-                    if "MELTS" in Model:
-                        Output = stich(Output, Model = Model)
+                # try:
+                Results, index = qs[0]
+                Output = Results[0]
+                Affinity = pd.DataFrame([Results[1]])
+                Af_Combined = Affinity.copy()
+            
+                if "MELTS" in Model:
+                    Output = stich(Output, Model = Model)
+
+                Combined = Output['All'].copy()
+                # except:
+                #     return Output
 
         if copy_columns is not None:
             if type(copy_columns) == str:
@@ -360,7 +366,22 @@ def equilibrate_multi(cores = None, Model = None, bulk = None, T_C = None, P_bar
         # Affinity = Af_Combined.copy()
         return Combined
     else:
-        Output = MM.equilibrate_multi(P_bar = P_bar, T_C = T_C, comp = comp)
+        import julia
+        from julia.api import Julia
+        jl = Julia(compiled_modules=False)
+        from julia import MAGEMinCalc
+        # Output = MM.equilibrate_multi(P_bar = P_bar, T_C = T_C, comp = comp)
+        
+        comp['O'] = comp['Fe3Fet_Liq']*(((159.59/2)/71.844)*comp['FeOt_Liq'] - comp['FeOt_Liq'])
+
+        if Model == "Weller2024":
+            bulk = comp[['SiO2_Liq', 'Al2O3_Liq', 'CaO_Liq', 'MgO_Liq', 'FeOt_Liq', 'K2O_Liq', 'Na2O_Liq', 'TiO2_Liq', 'O', 'Cr2O3_Liq']].astype(float).values
+        else:
+            bulk = comp[['SiO2_Liq', 'Al2O3_Liq', 'CaO_Liq', 'MgO_Liq', 'FeOt_Liq', 'K2O_Liq', 'Na2O_Liq', 'TiO2_Liq', 'O', 'Cr2O3_Liq', 'H2O_Liq']].astype(float).values
+
+        print(np.shape(bulk))
+
+        Output = MAGEMinCalc.equilibrate(bulk = bulk, P_kbar = P_bar/1000.0, T_C = T_C, fo2_buffer = fO2_buffer, fo2_offset = fO2_offset, Model = Model)
         Combined = stich(Output, Model = Model)
 
         if copy_columns is not None:
@@ -796,7 +817,7 @@ def findLiq(q, index,*, Model = None, P_bar = None, T_initial_C = None, comp = N
 
     Model: string
         "MELTS" or "Holland". Dictates whether MELTS or MAGEMin calculations are performed. Default "MELTS".
-        Version of melts can be specified by additing "v1.0.1", "v1.1.0", "v1.2.0", or "p" to "MELTS". Default "v.1.0.1".
+        Version of melts can be specified by additing "v1.0.2", "v1.1.0", "v1.2.0", or "p" to "MELTS". Default "v.1.0.2".
 
     P_bar: float
         Specifies the pressure of the calculation (bar).

PetThermoTools/MELTS.py

@@ -88,11 +88,11 @@ def equilibrate_MELTS(Model = None, P_bar = None, T_C = None, comp = None,
 
     for R in Results['Conditions']:
         if R == 'temperature':
-            Results['Conditions'][R].loc[0] = melts.engine.temperature
+            Results['Conditions'].loc[0,R] = melts.engine.temperature
         elif R == 'pressure':
-            Results['Conditions'][R].loc[0] = melts.engine.pressure
+            Results['Conditions'].loc[0,R] = melts.engine.pressure
         else:
-            Results['Conditions'][R].loc[0] = melts.engine.getProperty(R, 'bulk')
+            Results['Conditions'].loc[0,R] = melts.engine.getProperty(R, 'bulk')
 
     for phase in PhaseList:
         if phase not in list(Results.keys()):
@@ -100,7 +100,7 @@ def equilibrate_MELTS(Model = None, P_bar = None, T_C = None, comp = None,
             Results[phase + '_prop'] = pd.DataFrame(data = np.zeros((length, 5)), columns = ['g','h', 'mass', 'v', 'rho'])
 
         for el in Results[phase]:
-            Results[phase][el].loc[0] = melts.engine.getProperty('dispComposition', phase, el)
+            Results[phase].loc[0,el] = melts.engine.getProperty('dispComposition', phase, el)
 
         for pr in Results[phase + '_prop']:
             Results[phase + '_prop'][pr].loc[0] = melts.engine.getProperty(pr, phase)

PetThermoTools/Path.py

@@ -145,6 +145,10 @@ def multi_path(cores = None, Model = None, bulk = None, comp = None, Frac_solid
             if fO2_buffer != "FMQ":
                 raise Warning("fO2 buffer specified is not an allowed input. This argument can only be 'FMQ' or 'NNO' \n if you want to offset from these buffers use the 'fO2_offset' argument.")
 
+    if "MELTS" not in Model:
+        if fO2_buffer == "FMQ":
+            fO2_buffer = "qfm"
+
     # ensure the bulk composition has the correct headers etc.
     comp = comp_fix(Model = Model, comp = comp, Fe3Fet_Liq = Fe3Fet_Liq, H2O_Liq = H2O_Liq, CO2_Liq = CO2_Liq)
 
@@ -620,12 +624,23 @@ def path(q, index, *, Model = None, comp = None, Frac_solid = None, Frac_fluid =
 
         return
 
-    if Model == "Holland":
-        import pyMAGEMINcalc as MM
-        try:
-            Results = MM.path(comp = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, T_C = T_C, 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, P_path_bar = P_path_bar, P_start_bar = P_start_bar, P_end_bar = P_end_bar, dp_bar = dp_bar, find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset)
-            q.put([Results, index])
-        except:
-            q.put([])
-        return
+    if "MELTS" not in Model:
+        import julia
+        from julia.api import Julia
+        jl = Julia(compiled_modules=False)
+        from julia import MAGEMinCalc
+        # import pyMAGEMINcalc as MM
+        # try:
+            # Results = MM.path(Model = Model, comp = comp, Frac_solid = Frac_solid, Frac_fluid = Frac_fluid, T_C = T_C, 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, P_path_bar = P_path_bar, P_start_bar = P_start_bar, P_end_bar = P_end_bar, dp_bar = dp_bar, find_liquidus = find_liquidus, fO2_buffer = fO2_buffer, fO2_offset = fO2_offset)
+        if Frac_solid is None:
+            Frac_solid = False
+            
+        Results = MAGEMinCalc.path(comp = comp, T_start_C = T_start_C, T_end_C = T_end_C, dt_C = dt_C,
+                                    T_C = T_C, P_start_bar = P_start_bar, P_end_bar = P_end_bar, dp_bar = dp_bar,
+                                    P_bar = P_bar, T_path_C = T_path_C, P_path_bar = P_path_bar, frac_xtal = Frac_solid,
+                                    Model = Model, fo2_buffer = fO2_buffer, fo2_offset = fO2_offset, find_liquidus = find_liquidus)
+        q.put([Results, index])
+        # except:
+        #     q.put([])
+        # return
 

PetThermoTools/PhaseDiagrams.py

@@ -148,12 +148,22 @@ def phaseDiagram_calc(cores = None, Model = None, bulk = None, T_C = None, P_bar
         j = j + 1
 
         for i in range(cores):
+            # if "MELTS" in Model:
             T_path_C = np.array(subarrays_T[i])#T_flat[i*A:(i+1)*A]
             P_path_bar = np.array(subarrays_P[i])#P_flat[i*A:(i+1)*A]
+            # else:
+            #     T_path_C = subarrays_T[i]
+            #     P_path_bar = subarrays_P[i]
+
 
-            if len(T_path_C) > 150:
-                T_path_C = T_path_C[:99]
-                P_path_bar = P_path_bar[:99]
+            if "MELTS" in Model:
+                if len(T_path_C) > 150:
+                    T_path_C = T_path_C[:99]
+                    P_path_bar = P_path_bar[:99]
+            else:
+                if len(T_path_C) > 300:
+                    T_path_C = T_path_C[:249]
+                    P_path_bar = P_path_bar[:249]
 
             if "MELTS" in Model:
                 if j % 3 == 0:
@@ -165,6 +175,10 @@ def phaseDiagram_calc(cores = None, Model = None, bulk = None, T_C = None, P_bar
                 T_path_C = np.flip(T_path_C)
                 P_path_bar = np.flip(P_path_bar)
 
+            # if "MELTS" not in Model:
+            #     T_path_C = T_path_C.tolist()
+            #     P_path_bar = P_path_bar.tolist()
+
             # if j > 5:
             #     com = list(zip(T, P))
 
@@ -182,7 +196,11 @@ def phaseDiagram_calc(cores = None, Model = None, bulk = None, T_C = None, P_bar
             ps.append(p)
             p.start()
 
-        TIMEOUT = 120
+        if "MELTS" in Model:
+            TIMEOUT = 240
+        else:
+            TIMEOUT = 900
+
         start = time.time()
         first = True
         for p in ps:

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__ = '0.2.28'
+__version__ = '0.2.30'

{PetThermoTools-0.2.28.dist-info → PetThermoTools-0.2.30.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: PetThermoTools
-Version: 0.2.28
+Version: 0.2.30
 Summary: PetThermoTools
 Home-page: https://github.com/gleesonm1/PetThermoTools
 Author: Matthew Gleeson

{PetThermoTools-0.2.28.dist-info → PetThermoTools-0.2.30.dist-info}/RECORD

@@ -1,19 +1,19 @@
 PetThermoTools/Barom.py,sha256=RmFT7HQ2htKrrnzLNBU1HiVN88LU82Am3cEKByxo_6o,44439
 PetThermoTools/Compositions.py,sha256=65NzfduzWdfHJ8VmHBN1Cv7fMz7kF3QbDVLei-e4v00,1483
-PetThermoTools/GenFuncs.py,sha256=3S0uWXgfFuyL8SvJOEXbLCynpBa9jngjuekFsR-PoCU,16257
+PetThermoTools/GenFuncs.py,sha256=u2GWqH--Wmqd0WXHxfulEAatQb6uswjl1s9SyyoHSa8,16412
 PetThermoTools/Holland.py,sha256=udBFeVUyTBpSfLIhx7Hy6o0I8ApNCDvwU_gZa0diY5w,7251
 PetThermoTools/Installation.py,sha256=UfVOW1NZFdzMWPyID5u7t0KwvpJA0AqYohzidXIAwYs,6098
-PetThermoTools/Liq.py,sha256=ze5H0wWFkhek6TDIripWaEZMk9dkWZi1PFQ07onoNyM,34053
-PetThermoTools/MELTS.py,sha256=MX9LqW9GpO-P7qI7wxYx7LRIZEi3WGi1CUS5qLt5_6c,72265
+PetThermoTools/Liq.py,sha256=I-vYp2i7CpQjzoo-nZ8gQNTP5jrao6pZtmkmwLtjodY,35043
+PetThermoTools/MELTS.py,sha256=wx_j2a63sJcm8dRePVrLzc0XcpngAr7mLHewPe4ODUs,72261
 PetThermoTools/Melting.py,sha256=iQpSXXDhwfEUTlHa80-XFK1lahb_VNrLW8ISbVCE8lY,10773
-PetThermoTools/Path.py,sha256=8Fwm8bQlI9yZqzRd8az0QS8j-_yzd4jMzMg-o3b_5KU,31841
+PetThermoTools/Path.py,sha256=RChQYqDayqc0hVugmX3j3uE1x2BvWIfcINFqcqwrRxw,32642
 PetThermoTools/Path_wrappers.py,sha256=_0pBs_cK2hICxAHkYxKXICUnUEBSiUg07-qhgBeuTdc,26555
-PetThermoTools/PhaseDiagrams.py,sha256=TIArnYLvQSQEP5PN9PYoPt1ZJFMLIqygUcPQnHoEkXQ,30001
+PetThermoTools/PhaseDiagrams.py,sha256=J3-h5N2K2uByahgWuBxkvajpx7j_2MJ7QuxEswp3f6Y,30558
 PetThermoTools/Plotting.py,sha256=biM4QJFCH6xVDpK-nG2oAIGIFFJCzBt5Uez6XzTFiGY,28107
 PetThermoTools/Saturation.py,sha256=XXY6fKVouQM3RLgQgXur4xSq7_uGp7bCw_k7NNlWYi8,14095
 PetThermoTools/__init__.py,sha256=PbiwQj_mNNEwuIZOLETmtMMshiXa50wjCA6mfvpOpOs,2393
-PetThermoTools/_version.py,sha256=a-zOM1hoieIeENa8fbKnOrGVzjc3buA32iKNp_vKvjs,296
-PetThermoTools-0.2.28.dist-info/METADATA,sha256=3bnTAx5hdRLz5A0LJZtypGr6VMMNVRwZeAe6kdYumqs,796
-PetThermoTools-0.2.28.dist-info/WHEEL,sha256=tZoeGjtWxWRfdplE7E3d45VPlLNQnvbKiYnx7gwAy8A,92
-PetThermoTools-0.2.28.dist-info/top_level.txt,sha256=IqK8iYBR3YJozzMOTRZ8x8mU2k6x8ycoMBxZTm-I06U,15
-PetThermoTools-0.2.28.dist-info/RECORD,,
+PetThermoTools/_version.py,sha256=7vyciDXWjHOhht0C35bFPf-Y7bGUJN5nWlLPX5LfaZE,296
+PetThermoTools-0.2.30.dist-info/METADATA,sha256=20BfknXMVWrNDBAHX9ypKqU_y1B70KHD7ve3xrpbiw4,796
+PetThermoTools-0.2.30.dist-info/WHEEL,sha256=tZoeGjtWxWRfdplE7E3d45VPlLNQnvbKiYnx7gwAy8A,92
+PetThermoTools-0.2.30.dist-info/top_level.txt,sha256=IqK8iYBR3YJozzMOTRZ8x8mU2k6x8ycoMBxZTm-I06U,15
+PetThermoTools-0.2.30.dist-info/RECORD,,