def test_forcebalance_collect_results():
"""
Test trying to collect results that have been successful and updated the parameters.
"""
workflow = biphenyl_workflow(target=AbInitio_SMIRNOFF)
# first make sure the target smirks are set to the default value
target_smirks = workflow.target_smirks
for smirk in target_smirks:
for param in smirk.terms.values():
# starting value
assert param.k == "1.048715180139 * mole**-1 * kilocalorie"
# set up the dummy output folder
with temp_directory():
# copy the file over
shutil.copy(get_data("complete.out"), "optimize.out")
results_folder = os.path.join("result", "optimize")
os.makedirs(results_folder, exist_ok=True)
ff_path = os.path.join(results_folder, "bespoke.offxml")
shutil.copy(get_data("bespoke.offxml"), ff_path)
fb = ForceBalanceOptimizer()
result_workflow = fb.collect_results(schema=workflow)
# make sure the smirks have been updated
new_smirks = result_workflow.final_smirks
for smirk in new_smirks:
for param in smirk.terms.values():
assert param.k != "1.048715180139 * mole**-1 * kilocalorie"
def test_forcebalance_collect_result_error():
"""
Test trying to collect the result when the workflow has an error.
"""
workflow = biphenyl_workflow(target=AbInitio_SMIRNOFF)
# we need to set up a dummy folder with the error
with temp_directory():
# copy the file over
shutil.copy(get_data("error.out"), "optimize.out")
results_folder = os.path.join("result", "optimize")
os.makedirs(results_folder, exist_ok=True)
ff_path = os.path.join(results_folder, "bespoke.offxml")
shutil.copy(get_data("bespoke.offxml"), ff_path)
fb = ForceBalanceOptimizer()
result_workflow = fb.collect_results(schema=workflow)
assert result_workflow.status == Status.ConvergenceError