Lorsque j'utilise OCTA, je souhaite vraiment répertorier et enregistrer mes paramètres. Comme il est difficile de démarrer gourmet à chaque fois et de le voir, j'ai rendu possible l'enregistrement de certains paramètres sous forme de fichier CSV. C'est un moyen simple. Je mets la condition dans une variable, en fait une série avec Pandas, transforme la série en une trame de données, puis l'enregistre.
ʻUDFManagerImportez ce module pour utiliser les fonctionnalités OCTA pour travailler avec des fichiers UDF en Python. Créez une instance du fichier UDF avec ʻudf = UDFManager (nom_fichier).
ʻUdf.get (location) `renvoie les données détenues par emplacement dans UDF comme argument. Pour l'emplacement à ce moment, écrivez le nom du chemin UDF.
from UDFManager import UDFManager
import pandas as pd
import numpy as np
import os
path = "c:\path"
files = os.listdir(path)
filename = "filename_out.bdf"
openfile = path + '/' + filename
udf = UDFManager(openfile)
print(udf)
#dynamics_conditions
#time
max_force = udf.get('Simulation_Conditions.Dynamics_Conditions.Max_Force')
delta_t = udf.get('Simulation_Conditions.Dynamics_Conditions.Time.delta_T')
total_steps = udf.get('Simulation_Conditions.Dynamics_Conditions.Time.Total_Steps')
output_interval_steps = udf.get('Simulation_Conditions.Dynamics_Conditions.Time.Output_Interval_Steps')
time_list = (max_force,delta_t,total_steps,output_interval_steps)
time_list_s = pd.Series(time_list, index=['Max_Force', 'Time.delta_T', 'Time.Total_Steps','Time.Output_Interval_Steps'])
#temp
temperature = udf.get('Simulation_Conditions.Dynamics_Conditions.Temperature.Temperature')
interval_of_scale_temp = udf.get('Simulation_Conditions.Dynamics_Conditions.Temperature.Interval_of_Scale_Temp')
temp_list = (temperature,interval_of_scale_temp)
temp_list_s = pd.Series(temp_list,index=['Temperature','Temperature.Interval_of_Scale_Temp'])
#pressure
pressure = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Pressure')
stress_xx = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.xx')
stress_yy = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.yy')
stress_zz = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.zz')
stress_yz = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.yz')
stress_zx = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.zx')
stress_xy = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.xy')
stress_list = (pressure,stress_xx,stress_yy,stress_zz,stress_yz,stress_zx,stress_xy)
stress_list_s = pd.Series(stress_list,index=['Pressure','Stress.xx','Stress.yy','Stress.zz','Stress.yz','Stress.zx','Stress.xy'])
#solver
solver_type = udf.get('Simulation_Conditions.Solver.Solver_Type')
dynamics_algorithm = udf.get('Simulation_Conditions.Solver.Dynamics.Dynamics_Algorithm')
solver_list = (solver_type,dynamics_algorithm)
solver_list_s = pd.Series(solver_list,index=['Solver_Type','Dynamics_Algorithm'])
#Boundary_Conditions
boundary_conditions_a_axis = udf.get('Simulation_Conditions.Boundary_Conditions.a_axis')
boundary_conditions_b_axis = udf.get('Simulation_Conditions.Boundary_Conditions.b_axis')
boundary_conditions_c_axis = udf.get('Simulation_Conditions.Boundary_Conditions.c_axis')
boundary_conditions_periodic_bond = udf.get('Simulation_Conditions.Boundary_Conditions.Periodic_Bond')
boundary_conditions_list = (boundary_conditions_a_axis,boundary_conditions_b_axis,boundary_conditions_c_axis,boundary_conditions_periodic_bond)
boundary_conditions_list_s = pd.Series(boundary_conditions_list,index=['a_axis','b_axis','c_axis','Periodic_Bond'])
#Calc_Potential_Flags.Bond
calc_potential_flags_bond = udf.get('Simulation_Conditions.Calc_Potential_Flags.Bond')
calc_potential_flags_angle = udf.get('Simulation_Conditions.Calc_Potential_Flags.Angle')
calc_potential_flags_torsion = udf.get('Simulation_Conditions.Calc_Potential_Flags.Torsion')
calc_potential_flags_non_bonding_interchain = udf.get('Simulation_Conditions.Calc_Potential_Flags.Non_Bonding_Interchain')
calc_potential_flags_non_bonding_intrachain = udf.get('Simulation_Conditions.Calc_Potential_Flags.Non_Bonding_Intrachain')
calc_potential_flags_non_bonding_1_3 = udf.get('Simulation_Conditions.Calc_Potential_Flags.Non_Bonding_1_3')
calc_potential_flags_non_bonding_1_4 = udf.get('Simulation_Conditions.Calc_Potential_Flags.Non_Bonding_1_4')
calc_potential_flags_external = udf.get('Simulation_Conditions.Calc_Potential_Flags.External')
calc_potential_flags_electrostatic = udf.get('Simulation_Conditions.Calc_Potential_Flags.Electrostatic')
calc_potential_flags_tail_correction = udf.get('Simulation_Conditions.Calc_Potential_Flags.Tail_Correction')
calc_potential_list = (calc_potential_flags_bond, calc_potential_flags_angle,calc_potential_flags_torsion,
calc_potential_flags_non_bonding_interchain,calc_potential_flags_non_bonding_intrachain,calc_potential_flags_non_bonding_1_3,
calc_potential_flags_non_bonding_1_4,calc_potential_flags_external,calc_potential_flags_electrostatic,calc_potential_flags_tail_correction)
calc_potential_list_s = pd.Series(calc_potential_list,index=['Bond','Angle','Torsion','Non_Bonding_Interchain','Non_Bonding_Intrachain','Non_Bonding_1_3',
'Non_Bonding_1_4','External','Electrostatic','Tail_Correction'])
#Output_Flags_is_no_count
#Initial_Structure
initial_unit_cell_density = udf.get('Initial_Structure.Initial_Unit_Cell.Density')
initial_unit_cell_cell_size_a = udf.get('Initial_Structure.Initial_Unit_Cell.Cell_Size.a')
initial_unit_cell_cell_size_b = udf.get('Initial_Structure.Initial_Unit_Cell.Cell_Size.b')
initial_unit_cell_cell_size_c = udf.get('Initial_Structure.Initial_Unit_Cell.Cell_Size.c')
initial_unit_cell_cell_size_alpha = udf.get('Initial_Structure.Initial_Unit_Cell.Cell_Size.alpha')
initial_unit_cell_cell_size_beta = udf.get('Initial_Structure.Initial_Unit_Cell.Cell_Size.beta')
initial_unit_cell_shear_strain = udf.get('Initial_Structure.Initial_Unit_Cell.Shear_Strain')
initial_unit_cell_density = udf.get('Initial_Structure.Initial_Unit_Cell.Density')
initial_unit_cell_list = (initial_unit_cell_density, initial_unit_cell_cell_size_a,initial_unit_cell_cell_size_b,
initial_unit_cell_cell_size_c ,initial_unit_cell_cell_size_alpha,initial_unit_cell_cell_size_beta,
initial_unit_cell_shear_strain,initial_unit_cell_density)
initial_unit_cell_list_s = pd.Series(initial_unit_cell_list,index=['Density','Cell_Size.a','Cell_Size.b','Cell_Size.c','Cell_Size.alpha','Cell_Size.beta',
'Shear_Strain','Density'])
#generated_method
generate_method_method= udf.get('Initial_Structure.Generate_Method.Method')
relaxation= udf.get('Initial_Structure.Relaxation.Relaxation')
relaxation_method= udf.get('Initial_Structure.Relaxation.Method')
generated_method_list = (generate_method_method, relaxation,relaxation_method)
generated_method_list_s = pd.Series(generated_method_list,index=['Method','Relaxation','Relaxation.Method'])
octa_pd = pd.concat([time_list_s, temp_list_s,stress_list_s,solver_list_s, boundary_conditions_list_s, calc_potential_list_s,initial_unit_cell_list_s,generated_method_list_s],axis=0)
savefile = path + '/' + filename + 'setteing_info.csv'
octa_pd.to_csv(savefile)
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