calphy 1.3.7__py3-none-any.whl → 1.3.8__py3-none-any.whl

calphy/__init__.py

@@ -4,7 +4,7 @@ from calphy.solid import Solid
 from calphy.alchemy import Alchemy
 from calphy.routines import MeltingTemp
 
-__version__ = "1.3.7"
+__version__ = "1.3.8"
 
 def addtest(a,b):
     return a+b

calphy/input.py

@@ -40,7 +40,7 @@ from pyscal3.core import structure_dict, element_dict, _make_crystal
 from ase.io import read, write
 import shutil
 
-__version__ = "1.3.7"
+__version__ = "1.3.8"
 
 def read_report(folder):
     """

calphy/phase_diagram.py

@@ -329,6 +329,7 @@ def get_common_tangents(dict_list,
     tangents = []
     energies = []    
     tangent_colors = []
+    phases = []
     
     for d in dist:
         t = [convex_x[sargs][d], convex_x[sargs][d+1]]
@@ -339,6 +340,7 @@ def get_common_tangents(dict_list,
             tangents.append(t)
             energies.append(e)
             tangent_colors.append(color_dict[phase_str])
+            phases.append(phase_str.split("-"))
     
     if plot:
         for d in dict_list:
@@ -347,7 +349,7 @@ def get_common_tangents(dict_list,
             plt.plot(t, e, color="black", ls="dashed")
         plt.ylim(top=0.0)
     
-    return np.array(tangents), np.array(energies), np.array(tangent_colors), color_dict
+    return np.array(tangents), np.array(energies), np.array(tangent_colors), color_dict, np.array(phases)
 
 
 def plot_phase_diagram(tangents, temperature,

calphy/scheduler.py

@@ -106,7 +106,7 @@ class SLURM:
         for (key, val) in options.items():
             if key in self.queueoptions.keys():
                 if val is not None:
-                    if val is not "":
+                    if val != "":
                         self.queueoptions[key] = val
         self.maincommand = ""
 

{calphy-1.3.7.dist-info → calphy-1.3.8.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: calphy
-Version: 1.3.7
+Version: 1.3.8
 Summary: free energy calculation for python
 Home-page: https://github.com/ICAMS/calphy
 Author: Sarath Menon, Yury Lysogorskiy, Ralf Drautz

{calphy-1.3.7.dist-info → calphy-1.3.8.dist-info}/RECORD

@@ -1,24 +1,24 @@
-calphy/__init__.py,sha256=6Nam-xswMSxaOAS_X_eue1lJMCG2i8fTYVO4FoiT3o4,233
+calphy/__init__.py,sha256=jJPLUeJFKfa7dCVgQ0_d1yXSSgim9KpQLN3LbiBlRws,233
 calphy/alchemy.py,sha256=epv_vJoAMVbj-S1TuPSbBGr4w_a9qEr4EIxKlgwdlSo,12893
 calphy/clitools.py,sha256=oDqaw0s-LJ7tAdW_Njk2SFljVx6K34Rs8sdMz48SNSI,4125
 calphy/composition_transformation.py,sha256=Hh240-iVGC8ATlJ3nQK757qVZIBrE2aw7dsF46mi3oo,15353
 calphy/errors.py,sha256=KN47RWTLbg1H_NZMrhCiJCbqjqJScJ1pgQAuzj1-l84,1268
 calphy/helpers.py,sha256=nj8g53H6ScohQtyV7Enzms8Rv_89PRrDDY1IHjFSZdQ,8292
-calphy/input.py,sha256=g9-Clt0c5uRG1UlRILhiLprVD0lS8od57W9iHVca_u8,29533
+calphy/input.py,sha256=BNSxEKTvORN-TJs5fqlmUnK-yqv2Iul4wNftUTYbqSo,29533
 calphy/integrators.py,sha256=CcK3oqIwZ3z41v3fh3IvswY_l-ZbLRluWuDNJlXCXfg,20680
 calphy/kernel.py,sha256=rd_-EfCiBhQjkxcVaoLtVJB2_qDgS-g-dQ0BZBTJQ_A,6190
 calphy/liquid.py,sha256=8KH4t0mcpumR1KlOoWHjlr8lcQaWLXQPcA438A08hfM,13450
 calphy/phase.py,sha256=5ZA7tn6ZyZozZW7wMiZSfkRQZAa5Wg9XtIjNofu21cg,44730
-calphy/phase_diagram.py,sha256=SVjY5XRNi9kUxg5p6Zps9ZWVKaZMzEicAiCRIDXjtqw,12908
+calphy/phase_diagram.py,sha256=2EwmT_qkT5BEP6Sx0_rm09kPP2RWh5JY4sogIBK_AhA,12992
 calphy/queuekernel.py,sha256=4GMIYnjMiAPipoLNKP5noYcfeEOI_vCqm84zgokk7Xw,5321
 calphy/routines.py,sha256=W6OZEPv6HEG11EYsoIbum2WVrO3Ly36i5UWsYQ4oBdQ,17473
-calphy/scheduler.py,sha256=pkW3FQnxdNdvpkLIDxXP0xNdnHfK7XHm0QVBYjOavoc,8472
+calphy/scheduler.py,sha256=9p1MdMlB2QtMV6-LmjBU9E0GOxx-fdDEvAb3LOVsRPM,8468
 calphy/solid.py,sha256=49gT0wNOP3h8lRDXarULP-bU09lIrnDCTUcyxE7X-UE,19795
 calphy/splines.py,sha256=BGwUVz_qXQxUzpUCuZo6CsELcd5JVNWzI-Ttcz22G_E,61627
 calphy/utils.py,sha256=0UpsYoxjS5N-iGs-cdm0YDMkLF8IHvKO3smXDHrj3eg,3818
-calphy-1.3.7.dist-info/LICENSE,sha256=XIHGB5RZLIhOjjoO1bPf0II-qDbjhP5Cv5HJMRE9v1g,16651
-calphy-1.3.7.dist-info/METADATA,sha256=x5SSMN8vYFaRFoAfqL4aBRM3qVbsNarkZ8hoU3HZ-1c,4215
-calphy-1.3.7.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
-calphy-1.3.7.dist-info/entry_points.txt,sha256=W9qq254koyWnAgo1jtfQP9bO5Q7sgZrzc8BMnfo3vf4,386
-calphy-1.3.7.dist-info/top_level.txt,sha256=w871dhMqPwgjjbifBWdkT9_aOnK1ek4Odrh8UnSG3PE,7
-calphy-1.3.7.dist-info/RECORD,,
+calphy-1.3.8.dist-info/LICENSE,sha256=XIHGB5RZLIhOjjoO1bPf0II-qDbjhP5Cv5HJMRE9v1g,16651
+calphy-1.3.8.dist-info/METADATA,sha256=IczeMseQTEJMkgpGF6A7gNfzwuFiJzzIvfulp-n291c,4215
+calphy-1.3.8.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
+calphy-1.3.8.dist-info/entry_points.txt,sha256=W9qq254koyWnAgo1jtfQP9bO5Q7sgZrzc8BMnfo3vf4,386
+calphy-1.3.8.dist-info/top_level.txt,sha256=w871dhMqPwgjjbifBWdkT9_aOnK1ek4Odrh8UnSG3PE,7
+calphy-1.3.8.dist-info/RECORD,,