Python sden_ana_options Examples

Example #1

File: analyze_NOs.py Project: rlee287/TheoDORE_py3

tmp = sys.argv.pop(0)

no_files = []
ifile = "dens_ana.in"
while len(sys.argv) > 0:
    arg = sys.argv.pop(0)
    if arg in ["-h", "-H", "-help"]:
        ihelp()
    elif arg == "-ifile":
        ifile = sys.argv.pop(0)
    else:
        no_files.append(arg)

# if len(no_files) == 0: ihelp()

ioptions = input_options.sden_ana_options(ifile, check_init=False)
ioptions["rtype"] = "nos"
ioptions["mo_file"] = no_files[0]
ioptions["ana_files"] = no_files[1:]

# --------------------------------------------------------------------------#
# Parsing and computations
# --------------------------------------------------------------------------#

sdena = lib_sden.sden_ana(ioptions)
sdena.read_mos()
sdena.read_dens()

if ioptions["AD_ana"]:
    sdena.compute_all_AD()
if ioptions["pop_ana"]:

Example #2

File: analyze_NOs.py Project: rlee287/TheoDORE_py3

tmp = sys.argv.pop(0)

no_files = []
ifile = 'dens_ana.in'
while len(sys.argv) > 0:
    arg = sys.argv.pop(0)
    if arg in ["-h", "-H", "-help"]:
        ihelp()
    elif arg == '-ifile':
        ifile = sys.argv.pop(0)
    else:
        no_files.append(arg)

#if len(no_files) == 0: ihelp()

ioptions = input_options.sden_ana_options(ifile, check_init=False)
ioptions['rtype'] = 'nos'
ioptions['mo_file'] = no_files[0]
ioptions['ana_files'] = no_files[1:]

#--------------------------------------------------------------------------#
# Parsing and computations
#--------------------------------------------------------------------------#

sdena = lib_sden.sden_ana(ioptions)
sdena.read_mos()
sdena.read_dens()

if ioptions['AD_ana']: sdena.compute_all_AD()
if ioptions['pop_ana']: sdena.print_all_pop_table()
if ioptions['BO_ana']:

Example #3

File: analyze_sden.py Project: rlee287/TheoDORE_py3

tmp = sys.argv.pop(0)

ifile = 'dens_ana.in'
while len(sys.argv)>0:
    arg = sys.argv.pop(0)
    if arg in ["-h", "-H", "-help"]:
        ihelp()
    elif arg == '-ifile' or arg == '-f':
        ifile = sys.argv.pop(0)

if not os.path.exists(ifile):
    print('Input file %s not found!'%ifile)
    print('Please create this file using theoinp or specify its location using -ifile\n')
    ihelp()
    
ioptions = input_options.sden_ana_options(ifile)

#--------------------------------------------------------------------------#        
# Parsing and computations
#--------------------------------------------------------------------------#

sdena = lib_sden.sden_ana(ioptions)
if 'mo_file' in ioptions: sdena.read_mos()
sdena.read_dens()

if ioptions['AD_ana']:  sdena.compute_all_AD()
if ioptions['BO_ana']:  sdena.compute_all_BO()

#--------------------------------------------------------------------------#        
# Print out
#--------------------------------------------------------------------------#

Example #4

ifile = 'dens_ana.in'
while len(sys.argv) > 0:
    arg = sys.argv.pop(0)
    if arg in ["-h", "-H", "-help"]:
        ihelp()
    elif arg == '-ifile' or arg == '-f':
        ifile = sys.argv.pop(0)

if not os.path.exists(ifile):
    print('Input file %s not found!' % ifile)
    print(
        'Please create this file using theoinp or specify its location using -ifile\n'
    )
    ihelp()

ioptions = input_options.sden_ana_options(ifile)

#--------------------------------------------------------------------------#
# Parsing and computations
#--------------------------------------------------------------------------#

sdena = lib_sden.sden_ana(ioptions)
if 'mo_file' in ioptions: sdena.read_mos()
sdena.read_dens()

if ioptions['AD_ana']: sdena.compute_all_AD()
if ioptions['BO_ana']: sdena.compute_all_BO()

#--------------------------------------------------------------------------#
# Print out
#--------------------------------------------------------------------------#