Skip to content

Commit

Permalink
Fix pre-commit failures.
Browse files Browse the repository at this point in the history
  • Loading branch information
joaander committed Jan 10, 2024
1 parent e2d49b7 commit 3bb2d45
Show file tree
Hide file tree
Showing 2 changed files with 11 additions and 9 deletions.
12 changes: 6 additions & 6 deletions hoomd_validation/init.py
Original file line number Diff line number Diff line change
Expand Up @@ -15,13 +15,13 @@
import simple_polygon

subprojects = [
# alj_2d,
alj_2d,
lj_fluid,
# lj_union,
# hard_disk,
# hard_sphere,
# simple_polygon,
# patchy_particle_pressure,
lj_union,
hard_disk,
hard_sphere,
simple_polygon,
patchy_particle_pressure,
]

project = signac.init_project(path=config.project_root)
Expand Down
8 changes: 5 additions & 3 deletions hoomd_validation/lj_fluid.py
Original file line number Diff line number Diff line change
Expand Up @@ -487,7 +487,9 @@ def make_mc_simulation(job, device, initial_state, sim_mode, extra_loggables=Non
r_cut = job.statepoint.r_cut

lennard_jones_mc = hoomd.hpmc.pair.LennardJones()
lennard_jones_mc.params[('A', 'A')] = dict(epsilon=epsilon, sigma=sigma, r_cut=r_cut, r_on=r_on, mode='xplor')
lennard_jones_mc.params[('A', 'A')] = dict(
epsilon=epsilon, sigma=sigma, r_cut=r_cut, r_on=r_on, mode='xplor'
)
mc.pair_potentials = [lennard_jones_mc]

# pair force to compute virial pressure
Expand Down Expand Up @@ -745,6 +747,7 @@ def run_npt_mc_sim(job, device, complete_filename):
},
]


def add_mc_sampling_job(mode, device_name, ranks_per_partition, aggregator):
"""Add a MC sampling job to the workflow."""
directives = dict(
Expand Down Expand Up @@ -860,8 +863,7 @@ def lj_fluid_analyze(job):
]
else:
energies[sim_mode] = (
log_traj['hoomd-data/hpmc/pair/LennardJones/energy']
* job.statepoint.kT
log_traj['hoomd-data/hpmc/pair/LennardJones/energy'] * job.statepoint.kT
)

energies[sim_mode] /= job.statepoint.num_particles
Expand Down

0 comments on commit 3bb2d45

Please sign in to comment.