diff --git a/hoomd_validation/lj_fluid.py b/hoomd_validation/lj_fluid.py index 28ad7b14..026081d4 100644 --- a/hoomd_validation/lj_fluid.py +++ b/hoomd_validation/lj_fluid.py @@ -1049,19 +1049,22 @@ def lj_fluid_compare_modes(*jobs): separate_nvt_npt=True) if quantity_name == "density": - print(f"Average npt_mc_cpu density {num_particles}:", - avg_quantity['npt_mc_cpu'], '+/-', - stderr_quantity['npt_mc_cpu']) + if 'npt_mc_cpu' in avg_quantity: + print(f"Average npt_mc_cpu density {num_particles}:", + avg_quantity['npt_mc_cpu'], '+/-', + stderr_quantity['npt_mc_cpu']) print(f"Average npt_md_cpu density {num_particles}:", avg_quantity['npt_bussi_md_cpu'], '+/-', stderr_quantity['npt_bussi_md_cpu']) if quantity_name == "pressure": - print(f"Average nvt_mc_cpu pressure {num_particles}:", - avg_quantity['nvt_mc_cpu'], '+/-', - stderr_quantity['nvt_mc_cpu']) - print(f"Average npt_mc_cpu pressure {num_particles}:", - avg_quantity['npt_mc_cpu'], '+/-', - stderr_quantity['npt_mc_cpu']) + if 'nvt_mc_cpu' in avg_quantity: + print(f"Average nvt_mc_cpu pressure {num_particles}:", + avg_quantity['nvt_mc_cpu'], '+/-', + stderr_quantity['nvt_mc_cpu']) + if 'npt_mc_cpu' in avg_quantity: + print(f"Average npt_mc_cpu pressure {num_particles}:", + avg_quantity['npt_mc_cpu'], '+/-', + stderr_quantity['npt_mc_cpu']) filename = f'lj_fluid_compare_kT{kT}_density{round(set_density, 2)}_' \ f'r_cut{round(jobs[0].statepoint.r_cut, 2)}_' \ diff --git a/hoomd_validation/lj_union.py b/hoomd_validation/lj_union.py index cc21d9eb..bcfd713b 100644 --- a/hoomd_validation/lj_union.py +++ b/hoomd_validation/lj_union.py @@ -1104,9 +1104,10 @@ def lj_union_compare_modes(*jobs): separate_nvt_npt=True) if quantity_name == "density": - print(f"Average npt_mc_cpu density {num_particles}:", - avg_quantity['npt_mc_cpu'], '+/-', - stderr_quantity['npt_mc_cpu']) + if 'npt_mc_cpu' in avg_quantity: + print(f"Average npt_mc_cpu density {num_particles}:", + avg_quantity['npt_mc_cpu'], '+/-', + stderr_quantity['npt_mc_cpu']) print(f"Average npt_md_cpu density {num_particles}:", avg_quantity['npt_bussi_md_cpu'], '+/-', stderr_quantity['npt_bussi_md_cpu'])