Fix betaP to P transition.

glotzerlab · Nov 11, 2024 · 461cdf4 · 461cdf4
1 parent 2354dee
commit 461cdf4
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Showing 6 changed files with 8 additions and 8 deletions.
diff --git a/hoomd_validation/hard_disk.py b/hoomd_validation/hard_disk.py
@@ -327,7 +327,7 @@ def run_npt_sim(job, device):
 
     # box updates
     boxmc = hoomd.hpmc.update.BoxMC(
-        betaP=job.cached_statepoint['pressure'], trigger=hoomd.trigger.Periodic(1)
+        P=job.cached_statepoint['pressure'], trigger=hoomd.trigger.Periodic(1)
     )
     boxmc.volume = dict(weight=1.0, mode='ln', delta=1e-6)
 

diff --git a/hoomd_validation/hard_sphere.py b/hoomd_validation/hard_sphere.py
@@ -270,7 +270,7 @@ def run_npt_sim(job, device):
     initial_state = job.fn('initial_state.gsd')
     # box updates
     boxmc = hoomd.hpmc.update.BoxMC(
-        betaP=job.cached_statepoint['pressure'], trigger=hoomd.trigger.Periodic(1)
+        P=job.cached_statepoint['pressure'], trigger=hoomd.trigger.Periodic(1)
     )
     boxmc.volume = dict(weight=1.0, mode='ln', delta=1e-6)
 

diff --git a/hoomd_validation/lj_fluid.py b/hoomd_validation/lj_fluid.py
@@ -659,7 +659,7 @@ def run_npt_mc_sim(job, device):
 
     # box updates
     boxmc = hoomd.hpmc.update.BoxMC(
-        betaP=job.cached_statepoint['pressure'] / job.cached_statepoint['kT'],
+        P=job.cached_statepoint['pressure'],
         trigger=hoomd.trigger.Periodic(1),
     )
     boxmc.volume = dict(weight=1.0, mode='ln', delta=0.01)

diff --git a/hoomd_validation/lj_union.py b/hoomd_validation/lj_union.py
@@ -691,7 +691,7 @@ def run_npt_mc_sim(job, device):
 
     # box updates
     boxmc = hoomd.hpmc.update.BoxMC(
-        betaP=job.cached_statepoint['pressure'] / job.cached_statepoint['kT'],
+        P=job.cached_statepoint['pressure'],
         trigger=hoomd.trigger.Periodic(1),
     )
     boxmc.volume = dict(weight=1.0, mode='ln', delta=0.01)

diff --git a/hoomd_validation/patchy_particle_pressure.py b/hoomd_validation/patchy_particle_pressure.py
@@ -283,7 +283,7 @@ def make_mc_simulation(job, device, initial_state, sim_mode, extra_loggables=Non
 
     logger = hoomd.logging.Logger(categories=['scalar', 'sequence'])
     logger.add(mc, quantities=['translate_moves'])
-    logger.add(sdf, quantities=['betaP'])
+    logger.add(sdf, quantities=['P'])
     logger.add(compute_density, quantities=['density'])
     logger.add(angular_step, quantities=['energy'])
     for loggable, quantity in extra_loggables:
@@ -621,7 +621,7 @@ def analyze(*jobs):
 
             timesteps[sim_mode] = log_traj['hoomd-data/Simulation/timestep']
 
-            pressures[sim_mode] = log_traj['hoomd-data/hpmc/compute/SDF/betaP']
+            pressures[sim_mode] = log_traj['hoomd-data/hpmc/compute/SDF/P']
 
             densities[sim_mode] = log_traj[
                 'hoomd-data/custom_actions/ComputeDensity/density'
@@ -662,7 +662,7 @@ def analyze(*jobs):
             ax=ax,
             timesteps=timesteps,
             data=pressures,
-            ylabel=r'$\beta P$',
+            ylabel=r'$\P$',
             expected=job.cached_statepoint['pressure'],
             max_points=500,
         )

diff --git a/hoomd_validation/simple_polygon.py b/hoomd_validation/simple_polygon.py
@@ -350,7 +350,7 @@ def run_npt_sim(job, device):
 
     # box updates
     boxmc = hoomd.hpmc.update.BoxMC(
-        betaP=job.cached_statepoint['pressure'], trigger=hoomd.trigger.Periodic(1)
+        P=job.cached_statepoint['pressure'], trigger=hoomd.trigger.Periodic(1)
     )
     boxmc.volume = dict(weight=1.0, mode='ln', delta=1e-6)