diff --git a/hoomd_validation/simple_polygon.py b/hoomd_validation/simple_polygon.py index 77d55da7..43ed20a0 100644 --- a/hoomd_validation/simple_polygon.py +++ b/hoomd_validation/simple_polygon.py @@ -42,7 +42,7 @@ def job_statepoints(): replicate_indices = range(CONFIG["replicates"]) # reference statepoint from: http://dx.doi.org/10.1016/j.jcp.2013.07.023 # Assume the same pressure for a 128**2 system as this is in the fluid - # from first test: mean +- std_err_means = + # from first test: mean +- std_err_means = # 6.205344838518146 +- 0.0011239315686705335 # based on nvt sims at density = 0.75 over 32 replicas params_list = [(0.75, 6.205)] # mean +- st @@ -293,13 +293,9 @@ def run_nvt_sim(job, device, complete_filename): sim.operations.integrator.d["A"] = data['d_A'] sim.operations.integrator.a["A"] = data['a_A'] mcd = sim.operations.integrator.d["A"] - device.notice( - f'Restored translate trial move size: {mcd}' - ) + device.notice(f'Restored translate trial move size: {mcd}') mca = sim.operations.integrator.a["A"] - device.notice( - f'Restored rotate trial move size: {mca}' - ) + device.notice(f'Restored rotate trial move size: {mca}') # run device.notice('Running...') @@ -404,13 +400,9 @@ def run_npt_sim(job, device, complete_filename): sim.operations.integrator.d["A"] = data['d_A'] sim.operations.integrator.a["A"] = data['a_A'] mcd = sim.operations.integrator.d["A"] - device.notice( - f'Restored translate trial move size: {mcd}' - ) + device.notice(f'Restored translate trial move size: {mcd}') mca = sim.operations.integrator.a["A"] - device.notice( - f'Restored rotate trial move size: {mca}' - ) + device.notice(f'Restored rotate trial move size: {mca}') boxmc.volume = dict(weight=1.0, mode='ln', delta=data['volume_delta']) device.notice(f'Restored volume move size: {boxmc.volume["delta"]}')