Planned maintenance on Wednesday, 2021-01-20, 17:00-18:00. Expect some interruptions during that time

Commit d26676c4 authored by Carl Poelking's avatar Carl Poelking

Updated code-specific metadata keys. TODO General MD metadata.

parent 8fdb9a07
......@@ -182,16 +182,18 @@ def parse(output_file_name):
ensemble = push(jbe, out, 'ensemble_type', lambda s: s.As().split()[0].upper())
# Method
push(jbe, out, 'sampling_method')
push(jbe, out, 'integrator_type')
push(jbe, out, 'integrator_dt', lambda s: s.As(float))
push(jbe, out, 'number_of_steps_requested', lambda s: s.As(int))
push(jbe, out, 'x_dl_poly_integrator_type')
push(jbe, out, 'x_dl_poly_integrator_dt', lambda s: s.As(float))
push(jbe, out, 'x_dl_poly_number_of_steps_requested', lambda s: s.As(int))
# Coupling
if 'T' in ensemble:
push(jbe, out, 'thermostat_target_temperature', lambda s: s.As(float))
push(jbe, out, 'thermostat_tau', lambda s: s.As(float))
push(jbe, out, 'x_dl_poly_thermostat_target_temperature', lambda s: s.As(float))
push(jbe, out, 'x_dl_poly_thermostat_tau', lambda s: s.As(float))
pass
if 'P' in ensemble:
push(jbe, out, 'barostat_target_pressure', lambda s: s.As(float))
push(jbe, out, 'barostat_tau', lambda s: s.As(float))
push(jbe, out, 'x_dl_poly_barostat_target_pressure', lambda s: s.As(float))
push(jbe, out, 'x_dl_poly_barostat_tau', lambda s: s.As(float))
pass
pass
# TODO Store state variables in frames/system description (temperature, pressure)
......
......@@ -15,13 +15,13 @@ import numpy as np
# =================
KEY_TRANSFORM_SIM_CTRL = {
'simulation_temperature_k' : 'thermostat_target_temperature',
'simulation_pressure_katms' : 'barostat_target_pressure',
'integration' : 'integrator_type',
'simulation_temperature_k' : 'x_dl_poly_thermostat_target_temperature',
'simulation_pressure_katms' : 'x_dl_poly_barostat_target_pressure',
'integration' : 'x_dl_poly_integrator_type',
'ensemble' : 'ensemble_type',
'thermostat_relaxation_time_ps' : 'thermostat_tau',
'barostat_relaxation_time_ps' : 'barostat_tau',
'selected_number_of_timesteps' : 'number_of_steps_requested',
'thermostat_relaxation_time_ps' : 'x_dl_poly_thermostat_tau',
'barostat_relaxation_time_ps' : 'x_dl_poly_barostat_tau',
'selected_number_of_timesteps' : 'x_dl_poly_number_of_steps_requested',
'equilibration_period_steps' : 'number_of_steps_equil_requested',
'temperature_scaling_on_during' : None,
'temperature_scaling_interval' : None,
......@@ -37,7 +37,7 @@ KEY_TRANSFORM_SIM_CTRL = {
'extended_coulombic_exclusion' : None,
'cutoff_padding_reset_to_angs' : None,
'vdw_cutoff_reset_to_angs' : None,
'fixed_simulation_timestep_ps' : 'integrator_dt',
'fixed_simulation_timestep_ps' : 'x_dl_poly_integrator_dt',
'data_dumping_interval_steps' : None,
'allocated_job_run_time_s' : None,
'allocated_job_close_time_s' : None
......
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