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judge_scf_conv.py
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import os
import sys
import re
sys.path.append(sys.path[0])
from libs.modify_file import modify_parameter
tot_dir=sys.argv[1].strip("/")
mode=sys.argv[2]
str_name=tot_dir.split("/")[-1]
scf_not_conv_time=2 # scf not convergence time
code_path=sys.path[0]
process=1
input_name=f"{tot_dir}/in_{mode}_{str_name}"
output_name=f"{tot_dir}/out_{mode}_{str_name}"
print(output_name)
flat_info=open("%s/flat.save/FLAT_INFO"%code_path).readlines()
for lines in flat_info:
if lines.find("flat_number=")!=-1:
flat_number=int(lines.split("flat_number=")[-1].split("#")[0])
if lines.find("node_num=")!=-1:
node_num=int(lines.split("node_num=")[-1].split("#")[0])
if lines.find("ppn_num")!=-1:
ppn_num_man=int(lines.split("ppn_num=")[-1].split("#")[0])
if ppn_num_man==0:
ppn_set=0
elif ppn_num_man!=0:
ppn_set=1
if lines.find("wall_time=")!=-1:
wall_time=lines.split("wall_time=")[-1].split("#")[0].strip("\n")
def JOB_func(flat_number):
type_hpc=""
if (flat_number==1)|(flat_number==2):
type_hpc="pbs"
elif (flat_number==3):
type_hpc="sbatch"
return type_hpc
dir_file=(os.popen("pwd").read())
current_dir=max(dir_file.split('\n'))
type_hpc_out=JOB_func(flat_number)
if type_hpc_out=="sbatch":
sub_method="sbatch"
del_method="scancel"
elif type_hpc_out=="pbs":
sub_method="qsub"
del_method="qdel"
replace_line=open("%s/replace.py"%code_path).readlines()
for i in replace_line:
if i.find("JOB=")!=-1:
JOB_name=i.split("JOB=")[-1].split("#")[0].split("\"")[1]
if os.path.isfile(output_name)==0:
raise ValueError("Not Running!")
input_cont=open(input_name).readlines()
E_must_conv=True
E_max_step=100
for line in input_cont:
if "scf_must_converge" in line and "!" not in line and "false" in line:
E_must_conv=False
if "electron_maxstep" in line and "!" not in line:
E_max_step=int(line.split("=")[-1].strip("\n").strip(",").strip())
def count_consecutive(arr,E_max_step):
count = 0
if arr[-1] != E_max_step and arr[-2] != E_max_step:
return 0
for i in range(len(arr) - 1, -1, -1): # 从数组的末尾开始遍历
if arr[i] == E_max_step:
count += 1 # 如果元素是max_step，增加计数器
else:
break # 如果元素不是max_step，结束循环
return count
def scf_conv_judge():
out_scf_conv=os.popen(f"grep \"convergence has\" {output_name}").readlines()
if len(out_scf_conv)<scf_not_conv_time:
raise ValueError("Not enough data!")
conv_steps=[int(i.split("in")[-1].split("itera")[0].strip()) for i in out_scf_conv]
conv_not_achiev=count_consecutive(conv_steps,E_max_step)
return conv_not_achiev
mix_beta=os.popen(f"grep mixing_beta {input_name}").readlines()
mixing_beta=0.7
for i in mix_beta:
if "!" not in i:
mixing_beta=float(i.strip("\n").strip(",").split("=")[-1].strip())
conv_not_achiev=(scf_conv_judge())
print(conv_not_achiev)
job_id=os.popen(f"python {code_path}/job_on_hpc_id.py {tot_dir}").readline().strip("\n").strip()
job_state=os.popen(f"python {code_path}/job_on_hpc.py {tot_dir}").readline().strip("\n").strip()
if E_must_conv==False:
if conv_not_achiev>scf_not_conv_time:
print(f"!!!Modify\n***********************{job_state}")
if job_id!="Not here" and job_state!="waiting on line":
print(f"{del_method} {job_id}")
if process==1:
os.system(f"{del_method} {job_id}")
print(f"change into {tot_dir}")
if process==1:
os.chdir(tot_dir)
print(f"modify in_{mode}_{str_name}, beta={mixing_beta*0.8:.3}")
if process==1:
modify_parameter("./",f"{str_name}","mixing_beta",f"{mixing_beta*0.8:.3}","&electrons"," ")
print(f"mv out_{mode}_{str_name} out_buffer")
if process==1:
os.system(f"bcon.sh out_{mode}_{str_name} in_{mode}_{str_name}")
os.system(f"mv out_{mode}_{str_name} out_buffer")
print(f"{sub_method} {JOB_name}")
if process==1:
os.system(f"{sub_method} {JOB_name}")
print(f"change into {current_dir}")
if process==1:
os.chdir(current_dir)
#modify_parameter(tot_dir,f"{str_name}","mixing_beta",0.2,"&electrons"," ")
elif job_id=="Not here":
print(f"change into {tot_dir}")
if process==1:
os.chdir(tot_dir)
print(f"modify in_{mode}_{str_name}, beta={mixing_beta*0.8:.3}")
if process==1:
modify_parameter("./",f"{str_name}","mixing_beta",f"{mixing_beta*0.8:.3}","&electrons"," ")
print(f"mv out_{mode}_{str_name} out_buffer")
if process==1:
os.system(f"bcon.sh out_{mode}_{str_name} in_{mode}_{str_name}")
os.system(f"mv out_{mode}_{str_name} out_buffer")
#print(f"{sub_method} {JOB_name}")
print(f"change into {current_dir}")
if process==1:
os.chdir(current_dir)
else:
print(f"!!!Nothing to be done\n***********************{job_state}")