Merge pull request #19 from UMThorntonGroup/0-1-6-bugfixes

some fixes

Author: fractalsbyx

ammber/BinarySystems.py

@@ -413,6 +413,8 @@ def __init__(self, component="", solution_component="", phases=None):
         phases : dict {string phase_name : BinaryIsothermal2ndOrderPhase phase}
             (optional) composition to be sampled
         """
+        self.component = component
+        self.solution_component = solution_component
         self.phases = {}
         if phases is not None:
             self.phases = phases

ammber/__init__.py

@@ -4,6 +4,6 @@
 A Python package for parametrizing gibbs free energy curves for phase-field modeling.
 """
 
-__version__ = "0.1.4"
+__version__ = "0.1.6"
 __author__ = 'W. Beck Andrews, Xander Mensah, Katsuyo Thornton'
 __credits__ = 'University of Michigan'

ammber/utils.py

@@ -31,7 +31,7 @@ def add_to_dict(binaryIsothermalSys, dict, add_templates=False, c0={}, Vm=None,
             dict["phases"][phase_name][comp] = {}
         dict["phases"][phase_name][comp]["k_well"] = phase.kwell
         dict["phases"][phase_name][comp]["c_min"] = phase.cmin
-        dict["phases"][phase_name][comp]["f_min"] = phase.fmin
+        dict["phases"][phase_name]["f_min"] = phase.fmin
 
         if add_templates:
             c0_phase_keys = list(c0.keys())
@@ -47,4 +47,5 @@ def add_to_dict(binaryIsothermalSys, dict, add_templates=False, c0={}, Vm=None,
             dict["Vm"] = Vm if Vm is not None else -1.0
         if "order_parameters" not in dict:
             dict["order_parameters"] = list(binaryIsothermalSys.phases.keys())
-        
+        if "dimensions" not in dict:
+            dict["dimensions"] = { "length_scale": 0.0, "time_scale": 0.0, "energy_density_scale": 0.0 }

pyproject.toml

@@ -29,7 +29,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "ammber"
-version = "0.1.4"
+version = "0.1.6"
 description = "A Python package for parametrizing Gibbs free energy curves for phase-field modeling"
 authors = [
     { name = "W. Beck Andrews", email = "wband@umich.edu" },