strain problems

backend/latmathcher/latmatcher.py

@@ -94,6 +94,8 @@ class LatMatch:
                 self.bounds = [(-smax[0], smax[0]), (-smax[1], smax[1])]
         else:
             smax = self.smax
+            print("Smax:", smax)
+            print("theta_range:", self.theta_range)
             self.bounds = [(-smax[0], smax[0]), (-smax[1], smax[1]), (self.theta_range[0], self.theta_range[1])]
 
         print("cost without otimization", self.fitness([0, 0, 0]))

backend/latmathcher/pipeline.py

@@ -8,7 +8,7 @@ from .latmatcher import LatMatch, SR
 class PipelineLatMatch:
 
     def __init__(self, Alat3D, Blat3D, Aatoms3D=None, Batoms3D=None, dim=10, sc_vec=None, optimize_angle=True,
-                 optimize_strain=True, dz=4, min_angle=5 * np.pi / 180, max_strain=0.1):
+                 optimize_strain=True, dz=4, min_angle=5 * np.pi / 180, max_strain=[0.1, 0.1]):
 
         self.Alat3D = Alat3D
         self.Blat3D = Blat3D
@@ -24,7 +24,7 @@ class PipelineLatMatch:
         else:
             self.matcher4 = LatMatch(scdim=dim, reference=self.Alat, target=self.Blat,
                                      optimize_angle=optimize_angle, optimize_strain=optimize_strain)
-            self.matcher4.setMaxStrain([max_strain, max_strain])
+            self.matcher4.setMaxStrain(max_strain)
             self.matcher4.setMaxStrain(min_angle)
             self.sc_vec = self.matcher4.supercell()
             self.rez = self.matcher4.result