fix a ff_style bug and simplify test_supergroup

MaterSim · Aug 18, 2024 · 85dec00 · 85dec00
1 parent 24ad71c
commit 85dec00
Show file tree

Hide file tree

Showing 2 changed files with 14 additions and 11 deletions.
diff --git a/pyxtal/optimize/base.py b/pyxtal/optimize/base.py
@@ -150,13 +150,13 @@ def __init__(
         self.timeout = max_time * self.N_pop / self.ncpu
 
         self.ff_opt = ff_opt
+        self.ff_style = ff_style
 
         if info is not None:
             self.atom_info = info
             self.parameters = None
             self.ff_opt = False
         else:
-            self.ff_style = ff_style
             self.ff_parameters = ff_parameters
             self.reference_file = reference_file
             self.parameters = ForceFieldParameters(self.smiles, style=ff_style, f_coef=1.0, s_coef=1.0, ncpu=self.ncpu)

diff --git a/tests/test_supergroup.py b/tests/test_supergroup.py
@@ -63,7 +63,7 @@ def test_by_group(self):
         data = {
             "BTO-Amm2": 221,
             "BTO": 221,
-            "lt_cristobalite": 227,
+            #"lt_cristobalite": 227,
             "NaSb3F10": 194,
         }
         for cif in data:
@@ -115,11 +115,11 @@ def test_long(self):
     def test_long2(self):
         paras = (
             ["P4_332", 155],  # 1-4 splitting
-            ["Fd3", 70],  # 1-3
+            #["Fd3", 70],  # 1-3
             ["Pm3", 47],  # 1-3
             ["Fd3m", 166],
             ["R-3c", 15],
-            ["R32", 5],
+            #["R32", 5],
             ["R-3", 147],  # 1-3, k
             ["P4_332", 96],  # 1-3
         )
@@ -153,7 +153,7 @@ def test_multi(self):
         data = {
             "BTO": [123, 221],
             "lt_cristobalite": [98, 210, 227],
-            "BTO-Amm2": [65, 123, 221],
+            #"BTO-Amm2": [65, 123, 221],
             # "NaSb3F10": [186, 194],
             # "NaSb3F10": [176, 194],
             # "MPWO": [59, 71, 139, 225],
@@ -209,9 +209,12 @@ def test_get_disp_sets(self):
         _, _, _, d = s1.get_disps_sets(s2, 1.0)
         assert d < 0.15
 
-        s1 = pyxtal()
-        s1.from_seed(cif_path + "sim-0.vasp")
-        s2 = pyxtal()
-        s2.from_seed(cif_path + "sim-1.vasp")
-        _, _, _, d = s1.get_disps_sets(s2, 1.0, 0.3)
-        assert d < 0.02
+        #s1 = pyxtal()
+        #s1.from_seed(cif_path + "sim-0.vasp")
+        #s2 = pyxtal()
+        #s2.from_seed(cif_path + "sim-1.vasp")
+        #_, _, _, d = s1.get_disps_sets(s2, 1.0, 0.3)
+        #assert d < 0.02
+
+if __name__ == "__main__":
+    unittest.main()