diff --git a/asimtools/asimmodules/benchmarking/parity.py b/asimtools/asimmodules/benchmarking/parity.py index 1730cc9..898c848 100644 --- a/asimtools/asimmodules/benchmarking/parity.py +++ b/asimtools/asimmodules/benchmarking/parity.py @@ -53,6 +53,8 @@ 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' @@ -60,7 +62,7 @@ def calc_parity_data( [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} diff --git a/tests/asimmodules/workflows/test_distributed.py b/tests/asimmodules/workflows/test_distributed.py index 0c59605..ded274c 100644 --- a/tests/asimmodules/workflows/test_distributed.py +++ b/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')