Added further changes analogue to melting temperature.

ICAMS · Aug 16, 2024 · 653aa6d · 653aa6d
1 parent 86b72be
commit 653aa6d
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Showing 2 changed files with 5 additions and 4 deletions.
diff --git a/calphy/input.py b/calphy/input.py
@@ -148,7 +148,8 @@ class Calculation(BaseModel, title='Main input class'):
     berendsen: Optional[Berendsen] = Berendsen()
     queue: Optional[Queue] = Queue()
     tolerance: Optional[Tolerance] = Tolerance() 
-    melting_temperature: Optional[MeltingTemperature] = MeltingTemperature() 
+    melting_temperature: Optional[MeltingTemperature] = MeltingTemperature()
+    transformation_temperature: Optional[TransformationTemperature] = TransformationTemperature()
     element: Annotated[List[str], BeforeValidator(to_list),
                                       Field(default=[])]
     n_elements: Annotated[int, Field(default=0)]

diff --git a/calphy/routines.py b/calphy/routines.py
@@ -341,8 +341,8 @@ def __init__(self, calculation=None, simfolder=None, log_to_screen=False):
         self.calc = calculation
         self.simfolder = simfolder
         self.log_to_screen = log_to_screen
-        self.dtemp = self.calc.melting_temperature.step
-        self.maxattempts = self.calc.melting_temperature.attempts
+        self.dtemp = self.calc.transformation_temperature.step
+        self.maxattempts = self.calc.transformation_temperature.attempts
         self.attempts = 0
         self.calculations = []
 
@@ -386,7 +386,7 @@ def prepare_calcs(self):
 
         calc["mode"] = "ts"
         calc["temperature"] = [int(self.tmin), int(self.tmax)]
-        calc["reference_phase"] = 'liquid'
+        calc["reference_phase"] = 'solid'
         calculations["calculations"].append(calc)
 
         outfile = f'{self.calc.create_identifier()}.{self.attempts}.yaml'