def execute(
inputfile,
exe,
license,
database,
outputdirectory,
show_log=True,
**kwargs,
):
filename = get_filename(inputfile, ext=False)
inputfile = os.path.abspath(inputfile)
outputdirectory = os.path.join(outputdirectory, filename)
mkdir_if_not_exist(outputdirectory)
logfile = os.path.join(outputdirectory, f'{filename}.log')
cmd = command(inputfile, exe, license, database, outputdirectory, **kwargs)
cwd = os.getcwd()
wdir = os.path.split(exe)[
0] # nn3 assumes wdir at one folder upper than the executable
os.chdir(wdir)
process = send(cmd)
start_log(process, logfile, show_log)
os.chdir(cwd)
info = {
'process': process,
'outputdirectory': outputdirectory,
'filename': filename,
'logfile': logfile,
'cmd': cmd,
'wdir': wdir,
}
return info
if(software=="nextnano++"):
folder_examples = folder_examples_nnp + subfolder # nextnano++
elif(software=="nextnano3"):
folder_examples = folder_examples_nn3 + subfolder # nextnano3
elif(software=="nextnano.NEGF"):
folder_examples = folder_examples_nnNEGF + subfolder # nextnano.NEGF
elif(software=="nextnano.MSB"):
folder_examples = folder_examples_nnMSB + subfolder # nextnano.MSB
#===========================
#================================================================
# Define output folders. If they do not exist, they are created.
#================================================================
folder_output = nn.config.config[software]['outputdirectory']
folder_output_python = os.path.join(folder_output,r'nextnanopy')
mkdir_if_not_exist(folder_output)
mkdir_if_not_exist(folder_output_python)
#--------------------------------------------------------
# Specify input file without file extension '.in'/.'xml'
#--------------------------------------------------------
my_input_file_no_extension_nnp = r'Jogai_AlGaNGaN_FET_JAP2003_GaNcap_Fig6Fig5_1D_nnp'
my_input_file_no_extension_nn3 = r'Jogai_AlGaNGaN_FET_JAP2003_GaNcap_Fig6Fig5_1D_nn3'
#my_input_file_no_extension_nnp = r'Transmission_Double_Barrier_1D_nnp'
#my_input_file_no_extension_nn3 = r'Transmission_Double_Barrier_1D_nn3'
my_input_file_no_extension_nnNEGF = r'THz_QCL_GaAs_AlGaAs_Fathololoumi_OptExpress2012_10K-FAST'
my_input_file_no_extension_nnMSB = r'1D_Transmission_DoubleBarrier_CBR_paper_MSB'
#===========================
if(software=="nextnano++"):
my_input_file_no_extension = my_input_file_no_extension_nnp
