bug fixes: update energy of cube to au (hartree)

robinzyb · Oct 23, 2023 · 1593c18 · 1593c18
1 parent 8bdaf02
commit 1593c18
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Showing 5 changed files with 1 addition and 1 deletion.
diff --git a/cp2kdata/cube/cube.py b/cp2kdata/cube/cube.py
@@ -245,7 +245,6 @@ def read_cube_vals(self):
         cube_vals = cube_vals.split()
         cube_vals = np.array(cube_vals, dtype = float)
         cube_vals = cube_vals.reshape(self.grid_size)
-        cube_vals = cube_vals*au2eV
         return cube_vals
 
     def get_pav(self, axis="z", interpolate=False):

diff --git a/cp2kdata/output.py b/cp2kdata/output.py
@@ -284,6 +284,7 @@ def parse_geo_opt(self):
         self.init_atomic_coordinates, self.atom_kind_list, self.chemical_symbols = parse_init_atomic_coordinates(
             self.output_file)
         self.geo_opt_info = parse_geo_opt_info(self.output_file)
+        self.energies_list = parse_energies_list(self.output_file)
         self.num_frames = len(self.geo_opt_info)
         self.atomic_forces_list = parse_atomic_forces_list(self.output_file)
         self.stress_tensor_list = parse_stress_tensor_list(self.output_file)

diff --git a/tests/test_cube/answer_Si_bulk8-v_hartree-1_0.cube/cube_vals.npy b/tests/test_cube/answer_Si_bulk8-v_hartree-1_0.cube/cube_vals.npy
diff --git a/tests/test_cube/answer_Si_bulk8-v_hartree-1_0.cube/mav.npy b/tests/test_cube/answer_Si_bulk8-v_hartree-1_0.cube/mav.npy
diff --git a/tests/test_cube/answer_Si_bulk8-v_hartree-1_0.cube/pav.npy b/tests/test_cube/answer_Si_bulk8-v_hartree-1_0.cube/pav.npy