simul.py

# -*- coding: utf-8 -*-
"""
Created on Tue Nov 21 16:13:15 2023

@author: rnv
"""

import time
import ray
import pandas as pd
import numpy as np

from srim import Layer, Target
from ranges import ranges_width
from wait_for_task import wait_for_tasks
from auto_srim import auto_srim

#### Sripts inits

#Starting Ray,
ray.init(ignore_reinit_error = True)

#SRIM folder with .exe in it
srim_dir = r'C:\Softs\srim'

#Save folder, don't fogert \\ in the end
save_dir = r'C:\Users\rn.verrone\Documents\Test\\'

#Defining structure (Layer, material, width)
GaN = Layer({
        'N': {
            'stoich': 1.0,
            'E_d': 28.0,
            'lattice': 3.0,
            'surface': 2.0
        },
        'Ga': {
            'stoich': 1.0,
            'E_d': 25.0,
            'lattice': 3.0,
            'surface': 2.82
        }}, density = 6.15, width = 10000, name='GaN')

SiN = Layer({
        'N': {
            'stoich': 1.0,
            'E_d': 28.0,
            'lattice': 3.0,
            'surface': 2.0
        },
        'Si': {
            'stoich': 1.0,
            'E_d': 15.0,
            'lattice': 2.0,
            'surface': 4.7
        }}, density = 3.17, width = 500, name = 'SiN') #width en Angstrom

target = Target([SiN,GaN]) #You can make stacks, Layer1, Layer2

#Which ion to implant
ion_implant = 'N'

#Save folder name
nomcibles = 'SiN50nmGaN'

#How many ions do you want to simulate. From 250k and on it doesn't move anymore
nb_ions = 1000

#Calculation method
"""
        (1) Ion Distribution and Quick Calculation of Damage (quick KP)
        (2) Detailed Calculation with full Damage Cascades (full cascades)
        (3) Monolayer Collision Steps / Surface Sputtering
        (4) Ions with specific energy/angle/depth (quick KP damage) using TRIM.DAT
        (5) Ions with specific energy/angle/depth (full cascades) using TRIM.DAT
        (6) Recoil cascades from neutrons, etc. (full cascades) using TRIM.DAT
        (7) Recoil cascades and monolayer steps (full cascades) using TRIM.DAT
        (8) Recoil cascades from neutrons, etc. (quick KP damage) using TRIM.DAT
"""
calc_method = 1

#Ion tilt
tilt = 9

#Inital width of the material for the first run
ini_width = 10000000

#Energies. You can use as much as you want
nrjs = [1e3,3e3, 5e3, 10e3, 15e3, 20e3, 30e3, 50e3, 75e3, 100e3, 125e3,
      150e3, 200e3, 300e3, 400e3, 500e3, 600e3, 700e3, 800e3, 900e3,
      1e6, 1.2e6, 1.35e6, 1.5e6]
nrjs = [1e3, 5e3, 10e3, 50e3, 100e3, 500e3]#for tests/quick sims

#variables pour la boucle principale
i = 0
tour = 0

#If you want to run ponly one width
fixed_width = True
Width = 10000

##### Main loop for simulation

if fixed_width is True:
    tour = 2

#First loop on a stupidly big layer and few ions
if tour == 0:
    GaN.width = ini_width
    for nrj in nrjs:
        pathID = auto_srim.remote(ion_implant,
            nomcibles+str(tour),200,tilt,nrj,target,calc_method,srim_dir,save_dir)
        time.sleep(1)
    wait_for_tasks() #waits for ray to be finished
    simpath = ray.get(pathID)
    tour += 1

#Second loop with better witdh and more ions
if tour == 1:
    ranges1,width1 = ranges_width(simpath)
    data = pd.read_excel(width1,engine='openpyxl',header=None)
    data_ar = np.array(data)
    widths1 = data_ar[1:,3]
    nrjs1 = data_ar[1:,0]
    for nrj in nrjs1:
        GaN.width = widths1[i]
        time.sleep(1)
        pathID2 = auto_srim.remote(ion_implant,
            nomcibles+str(tour),1000,tilt,nrj,target,calc_method,srim_dir,save_dir)
        time.sleep(1)
        i += 1
    wait_for_tasks()
    simpath2 = ray.get(pathID2)
    tour += 1
    i = 0

#Third loop with the number of ions wanted to make the simulation or first
#and last loop with fixed width
if tour == 2 and not fixed_width:
    ranges2,width2 = ranges_width(simpath2)
    data2 = pd.read_excel(width2,engine='openpyxl',header=None)
    data_ar2 = np.array(data2)
    widths2 = data_ar2[1:,3]
    nrjs2 = data_ar2[1:,0]
else:
    widths2 = [Width for gg in range(len(nrjs))]
    nrjs2 = nrjs
    for nrj in nrjs2:
        GaN.width = widths2[i]
        time.sleep(1)
        pathID3 = auto_srim.remote(ion_implant,
            nomcibles+str(tour),nb_ions,tilt,nrj,target,calc_method,srim_dir,save_dir)
        time.sleep(1)
        i += 1
    wait_for_tasks()
    simpath3 = ray.get(pathID3)
    ranges3,width3 = ranges_width(simpath3)

ray.shutdown() #Stop ray