PetThermoTools 0.2.30__py3-none-any.whl → 0.2.32__py3-none-any.whl

PetThermoTools/Liq.py

@@ -366,12 +366,15 @@ def equilibrate_multi(cores = None, Model = None, bulk = None, T_C = None, P_bar
         # Affinity = Af_Combined.copy()
         return Combined
     else:
-        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)
-        
+        # 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)
+        from juliacall import Main as jl, convert as jlconvert
+
+        jl.seval("using MAGEMinCalc")
+
         comp['O'] = comp['Fe3Fet_Liq']*(((159.59/2)/71.844)*comp['FeOt_Liq'] - comp['FeOt_Liq'])
 
         if Model == "Weller2024":
@@ -380,8 +383,19 @@ def equilibrate_multi(cores = None, Model = None, bulk = None, T_C = None, P_bar
             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))
+        bulk_jl = jl.seval("collect")(bulk)
+
+        if type(T_C) == np.ndarray:
+            T_C = jl.seval("collect")(T_C)
+        if type(P_bar) == np.ndarray:
+            P_kbar = jl.seval("collect")(P_bar/1000.0)
+        else:
+            P_kbar = P_bar/1000.0
+        if type(fO2_offset) == np.ndarray:
+            fO2_offset = jl.seval("collect")(fO2_offset)
 
-        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)
+        Output = jl.MAGEMinCalc.equilibrate(bulk = bulk_jl, P_kbar = P_kbar, T_C = T_C, fo2_buffer = fO2_buffer, fo2_offset = fO2_offset, Model = Model)
+        Output = dict(Output)
         Combined = stich(Output, Model = Model)
 
         if copy_columns is not None:

PetThermoTools/MELTS.py

@@ -911,21 +911,22 @@ def path_MELTS(Model = None, comp = None, Frac_solid = None, Frac_fluid = None,
     bulk = list(100*np.array(bulk)/np.sum(bulk))
 
     if Suppress_except is False:
-        if Suppress == "All":
-            melts.engine.pressure = np.random.normal(500, 500/10)
-            melts.engine.temperature = 1200 + 200
-            melts.engine.setBulkComposition(bulk)
-            PL = melts.engine.calcSaturationState()
-            for p in PL:
-                if p != "fluid":
-                    if p != "water":
-                        melts.engine.setSystemProperties("Suppress", p)
-        else:
-            if type(Suppress) == list:
-                for p in Suppress:
-                    melts.engine.setSystemProperties("Suppress", p)
+        if Suppress is not None:
+            if Suppress == "All":
+                melts.engine.pressure = np.random.normal(500, 500/10)
+                melts.engine.temperature = 1200 + 200
+                melts.engine.setBulkComposition(bulk)
+                PL = melts.engine.calcSaturationState()
+                for p in PL:
+                    if p != "fluid":
+                        if p != "water":
+                            melts.engine.setSystemProperties("Suppress", p)
             else:
-                melts.engine.setSystemProperties("Suppress", Suppress)
+                if type(Suppress) == list:
+                    for p in Suppress:
+                        melts.engine.setSystemProperties("Suppress", p)
+                else:
+                    melts.engine.setSystemProperties("Suppress", Suppress)
     else:
         melts.engine.pressure = np.random.normal(500, 500/10)
         melts.engine.temperature = 1200 + 200

PetThermoTools/Melting.py

@@ -171,8 +171,9 @@ def AdiabaticMelt(q, index, *, Model = None, comp_1 = None, comp_2 = None, comp_
         return
 
     if Model == "Holland":
-        import pyMAGEMINcalc as MM
-        Results = MM.AdiabaticDecompressionMelting(comp = comp_1, T_p_C = Tp_C, P_start_kbar = P_start_bar/1000, P_end_kbar = P_end_bar/1000, dp_kbar = dp_bar/1000, Frac = 0)
+        # import pyMAGEMINcalc as MM
+        # Results = MM.AdiabaticDecompressionMelting(comp = comp_1, T_p_C = Tp_C, P_start_kbar = P_start_bar/1000, P_end_kbar = P_end_bar/1000, dp_kbar = dp_bar/1000, Frac = 0)
+        print('Note that the ability to use MAGEMin to performed adiabatic decompression melting in PetThermoTools has been temporarily disabled. The underlying issue will be fixed soon and this funciton will once again become available.')
         q.put([Results, index])
         return
     

PetThermoTools/Path.py

@@ -201,7 +201,7 @@ def multi_path(cores = None, Model = None, bulk = None, comp = None, Frac_solid
 
     qs = []
     q = Queue()
-
+    
     # perform calculation if only 1 calculation is specified
     if One == 1:
         if Print_suppress is None:
@@ -374,6 +374,7 @@ def multi_path(cores = None, Model = None, bulk = None, comp = None, Frac_solid
             if Print_suppress is None:
                 print(" Complete (time taken = " + str(round(time.time() - s,2)) + " seconds)", end = "\n", flush = True)
 
+
         Results = {}
         Out = {}
         for i in range(len(qs)):
@@ -452,7 +453,6 @@ def multi_path(cores = None, Model = None, bulk = None, comp = None, Frac_solid
 
         #if "MELTS" in Model:
         Results = stich(Results, multi = True, Model = Model, Frac_fluid = Frac_fluid, Frac_solid = Frac_solid)
-
         
         for r in Results:
             i = int(r.split('=')[1].strip())
@@ -625,21 +625,41 @@ def path(q, index, *, Model = None, comp = None, Frac_solid = None, Frac_fluid =
         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)
+        # 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])
+
+        # import julia
+        from juliacall import Main as jl, convert as jlconvert
+
+        jl.seval("using MAGEMinCalc")
+
         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])
+
+        comp_julia = jl.seval("Dict")(comp)
+
+        Results = jl.MAGEMinCalc.path(
+            comp=comp_julia, 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
+        )
+        # Results = jl.pyconvert(dict, Results)
+        Results_df = dict(Results)
+        q.put([Results_df, index])
         # except:
         #     q.put([])
         # return

PetThermoTools/PhaseDiagrams.py

@@ -148,12 +148,12 @@ 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 "MELTS" in Model:
+                T_path_C = T_flat[i*A:(i+1)*A]
+                P_path_bar = P_flat[i*A:(i+1)*A]
+            else:
+                T_path_C = np.array(subarrays_T[i])
+                P_path_bar = np.array(subarrays_P[i])
 
 
             if "MELTS" in Model:
@@ -191,7 +191,12 @@ def phaseDiagram_calc(cores = None, Model = None, bulk = None, T_C = None, P_bar
             #     T_path_C = np.array(T_randomized)
             #     P_path_bar = np.array(P_randomized)
 
-            p = Process(target = path, args = (q,i), kwargs = {'Model': Model, 'comp': comp, 'T_path_C': T_path_C, 'P_path_bar': P_path_bar, 'fO2_buffer': fO2_buffer, 'fO2_offset': fO2_offset})
+            p = Process(target = path, args = (q,i), kwargs = {'Model': Model, 'comp': comp, 
+                                                               'T_path_C': T_path_C, 
+                                                               'P_path_bar': P_path_bar, 
+                                                               'fO2_buffer': fO2_buffer, 
+                                                               'fO2_offset': fO2_offset,
+                                                               'Suppress': ['rutile', 'tridymite']})
 
             ps.append(p)
             p.start()

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__ = '0.2.30'
+__version__ = '0.2.32'

{PetThermoTools-0.2.30.dist-info → PetThermoTools-0.2.32.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: PetThermoTools
-Version: 0.2.30
+Version: 0.2.32
 Summary: PetThermoTools
 Home-page: https://github.com/gleesonm1/PetThermoTools
 Author: Matthew Gleeson

{PetThermoTools-0.2.30.dist-info → PetThermoTools-0.2.32.dist-info}/RECORD

@@ -3,17 +3,17 @@ PetThermoTools/Compositions.py,sha256=65NzfduzWdfHJ8VmHBN1Cv7fMz7kF3QbDVLei-e4v0
 PetThermoTools/GenFuncs.py,sha256=u2GWqH--Wmqd0WXHxfulEAatQb6uswjl1s9SyyoHSa8,16412
 PetThermoTools/Holland.py,sha256=udBFeVUyTBpSfLIhx7Hy6o0I8ApNCDvwU_gZa0diY5w,7251
 PetThermoTools/Installation.py,sha256=UfVOW1NZFdzMWPyID5u7t0KwvpJA0AqYohzidXIAwYs,6098
-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=RChQYqDayqc0hVugmX3j3uE1x2BvWIfcINFqcqwrRxw,32642
+PetThermoTools/Liq.py,sha256=2kdU8r00Y20khwvPvCvLr6P7y2HEOvCH2cwrF_qw5u8,35541
+PetThermoTools/MELTS.py,sha256=-nkyo3yx7dZXVnRwZhlMRGCc5SkYSm1nP3qDbLDNNyY,72354
+PetThermoTools/Melting.py,sha256=h1-KchPFw5tI2xoOyNJUfVy_TJqTtcYiHtGuInIwzio,11017
+PetThermoTools/Path.py,sha256=FI_JkpCDXUVWsaKxA_PKOyKvXSzsQEBiLonGNiamcIM,33424
 PetThermoTools/Path_wrappers.py,sha256=_0pBs_cK2hICxAHkYxKXICUnUEBSiUg07-qhgBeuTdc,26555
-PetThermoTools/PhaseDiagrams.py,sha256=J3-h5N2K2uByahgWuBxkvajpx7j_2MJ7QuxEswp3f6Y,30558
+PetThermoTools/PhaseDiagrams.py,sha256=8S_BcqggBzfUbiCPcsJRWFBenGL4tcCevte3-ATQjQI,30884
 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=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,,
+PetThermoTools/_version.py,sha256=Dx2nyXCP2anL0ePIK0yaL-9dVQUNLwN_Y5sjqdoNjU0,296
+PetThermoTools-0.2.32.dist-info/METADATA,sha256=bzOGZMsHROBRHP9DrgSejdN3d8YyMbaYSX9Pt9yn5Ho,796
+PetThermoTools-0.2.32.dist-info/WHEEL,sha256=tZoeGjtWxWRfdplE7E3d45VPlLNQnvbKiYnx7gwAy8A,92
+PetThermoTools-0.2.32.dist-info/top_level.txt,sha256=IqK8iYBR3YJozzMOTRZ8x8mU2k6x8ycoMBxZTm-I06U,15
+PetThermoTools-0.2.32.dist-info/RECORD,,