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"]:
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']:
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 #--------------------------------------------------------------------------#
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 #--------------------------------------------------------------------------#