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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Aug 21, 2023
1 parent 30cb2ba commit 8d1a894
Showing 1 changed file with 5 additions and 13 deletions.
18 changes: 5 additions & 13 deletions hoomd_validation/simple_polygon.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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...')
Expand Down Expand Up @@ -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"]}')

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