parity bug fix

Author: mkphuthi

asimtools/asimmodules/benchmarking/parity.py

@@ -53,14 +53,16 @@ def calc_parity_data(
     spvals = []
     for i, atoms in enumerate(subset):
         calc = load_calc(calc_id)
+        patoms = atoms.copy()
+        patoms.calc = calc
         n_atoms = len(atoms)
         if 'energy' in properties:
             prop = 'energy'
             ervals = np.hstack(
                 [ervals, atoms.get_potential_energy()/n_atoms]
             )
             epvals = np.hstack(
-                [epvals, float(calc.get_potential_energy(atoms)/n_atoms)]
+                [epvals, float(patoms.get_potential_energy()/n_atoms)]
             )
 
         if 'forces' in properties:
@@ -71,17 +73,16 @@ def calc_parity_data(
                 )
 
                 fpvals = np.hstack(
-                    [fpvals, np.array(calc.get_forces(atoms)).flatten()]
+                    [fpvals, np.array(patoms.get_forces()).flatten()]
                 )
 
         if 'stress' in properties:
             prop = 'stress'
             srvals = np.hstack(
-                [srvals, np.array(atoms.get_stress(voigt=False)).flatten()]
+                [srvals, np.array(atoms.get_stress(voigt=True)).flatten()]
             )
-
             spvals = np.hstack(
-                [spvals, np.array(calc.get_stress(atoms)).flatten()]
+                [spvals, np.array(patoms.get_stress(voigt=True)).flatten()]
             )
             res[prop] = {'ref': srvals, 'pred': spvals}
 

tests/asimmodules/workflows/test_distributed.py

@@ -86,5 +86,3 @@ def test_batch_distributed(env_input, calc_input, sim_input, tmp_path, request):
         uj = load_job_from_directory(d)
         print('job_info:', uj.workdir, uj.get_status())
         assert uj.get_status()[1] == statuses[d_ind]
-
-    # assert distjob.get_status(descend=False) == (True, 'complete')