Update tests

tests/data/castep/vac_1_Cd_0/Bond_Distortion_30.0%/castep.cell

@@ -1,7 +1,4 @@
-#######################################################
-#CASTEP cell file: /home/ireaml/Python_Modules/vac_1_Cd_0/Bond_Distortion_30.0%/castep.cell
-#Created using the Atomic Simulation Environment (ASE)#
-#######################################################
+# written by ASE
 
 %BLOCK LATTICE_CART
 13.086768  0.000000  0.000000
@@ -75,5 +72,3 @@ Te 11.559529 11.895370  4.746923
 Te 11.072262 11.648637 11.378040
 %ENDBLOCK POSITIONS_ABS
 
-KPOINT_MP_GRID: 1 1 1
-KPOINT_MP_OFFSET: 0.000000 0.000000 0.000000

tests/test_energy_lowering_distortions.py

@@ -8,7 +8,6 @@
 import numpy as np
 from monty.serialization import dumpfn, loadfn
 from pymatgen.core.structure import Structure
-from pymatgen.io.ase import AseAtomsAdaptor
 
 from shakenbreak import analysis, distortions, energy_lowering_distortions, io
 
@@ -1063,8 +1062,7 @@ def test_write_retest_inputs(self):
             "r",
         ) as f:
             atoms = ase.io.espresso.read_espresso_in(f)
-        aaa = AseAtomsAdaptor()
-        struct = aaa.get_structure(atoms)
+        struct = Structure.from_ase_atoms(atoms)
         self.assertTrue(analysis._calculate_atomic_disp(struct, self.V_Cd_minus_0pt55_structure)[0] < 0.01)
 
         # Test copying over FHI-aims input files when the input files are only

tests/test_input.py

@@ -2830,8 +2830,7 @@ def test_write_vasp_files_from_list(self):
         self.assertFalse(os.path.exists("v_Te_Td_Cd2.83_+4"))
         self.tearDown()
 
-    @patch("builtins.print")
-    def test_write_espresso_files(self, mock_print):
+    def test_write_espresso_files(self):
         """Test method write_espresso_files"""
         oxidation_states = {"Cd": +2, "Te": -2}
         bond_distortions = [
@@ -2909,8 +2908,7 @@ def test_write_espresso_files(self, mock_print):
         # The input_file option is tested through the test for `generate_all()`
         # (in `test_cli.py`)
 
-    @patch("builtins.print")
-    def test_write_cp2k_files(self, mock_print):
+    def test_write_cp2k_files(self):
         """Test method write_cp2k_files"""
         oxidation_states = {"Cd": +2, "Te": -2}
         bond_distortions = [
@@ -2984,8 +2982,7 @@ def test_write_cp2k_files(self, mock_print):
         # The input_file option is tested through the test for `generate_all()`
         # (in `test_cli.py`)
 
-    @patch("builtins.print")
-    def test_write_castep_files(self, mock_print):
+    def test_write_castep_files(self):
         """Test method write_castep_files"""
         oxidation_states = {"Cd": +2, "Te": -2}
         bond_distortions = [
@@ -3057,8 +3054,7 @@ def test_write_castep_files(self, mock_print):
         # The input_file option is tested through the test for `generate_all()`
         # (in `test_cli.py`)
 
-    @patch("builtins.print")
-    def test_write_fhi_aims_files(self, mock_print):
+    def test_write_fhi_aims_files(self):
         """Test method write_fhi_aims_files"""
         oxidation_states = {"Cd": +2, "Te": -2}
         bond_distortions = [