Update snap.py

Author: jan-janssen

structuretoolkit/analyse/snap.py

@@ -545,9 +545,8 @@ def _extract_computes_snap(
         np.ndarray: Output of the LAMMPS compute command
     """
     lmp_atom_ids = lmp.numpy.extract_atom_iarray("id", num_atoms).flatten()
-    assert np.all(lmp_atom_ids == 1 + np.arange(num_atoms)), (
-        "LAMMPS seems to have lost atoms"
-    )
+    cond = np.all(lmp_atom_ids == 1 + np.arange(num_atoms))
+    assert cond, "LAMMPS seems to have lost atoms"
 
     # Extract types
     lmp_types = lmp.numpy.extract_atom_iarray(name="type", nelem=num_atoms).flatten()
@@ -569,16 +568,14 @@ def _extract_computes_snap(
 
     lmp_dbarr = _extract_compute_np(lmp, "db", 1, 2, (num_atoms, num_types, 3, n_coeff))
     lmp_dbsum = _extract_compute_np(lmp, "db_sum", 0, 1, (num_types, 3, n_coeff))
-    assert np.allclose(lmp_dbsum, lmp_dbarr.sum(axis=0), rtol=1e-12, atol=1e-12), (
-        "db_sum doesn't match sum of db"
-    )
+    cond = np.allclose(lmp_dbsum, lmp_dbarr.sum(axis=0), rtol=1e-12, atol=1e-12)
+    assert cond, "db_sum doesn't match sum of db"
     db_atom = np.transpose(lmp_dbarr, (0, 2, 1, 3))
 
     lmp_vbarr = _extract_compute_np(lmp, "vb", 1, 2, (num_atoms, num_types, 6, n_coeff))
     lmp_vbsum = _extract_compute_np(lmp, "vb_sum", 0, 1, (num_types, 6, n_coeff))
-    assert np.allclose(lmp_vbsum, lmp_vbarr.sum(axis=0), rtol=1e-12, atol=1e-12), (
-        "vb_sum doesn't match sum of vb"
-    )
+    cond = np.allclose(lmp_vbsum, lmp_vbarr.sum(axis=0), rtol=1e-12, atol=1e-12)
+    assert cond, "vb_sum doesn't match sum of vb"
     vb_sum = np.transpose(lmp_vbsum, (1, 0, 2)) / lmp_volume * eV_div_A3_to_bar
 
     dbatom_shape = db_atom.shape