diff --git a/parser/parser-wien2k/wien2k_parser.py b/parser/parser-wien2k/wien2k_parser.py index 4faae51ffca14b3ca069ff2c1ef6a1ec50b89af7..47799546e9bfaba2ce954266a42e83970be8a4a4 100644 --- a/parser/parser-wien2k/wien2k_parser.py +++ b/parser/parser-wien2k/wien2k_parser.py @@ -142,6 +142,8 @@ mainFileDescription = SM( SM(r":MMTOT: TOTAL MAGNETIC MOMENT IN CELL =\s*(?P<x_wien2k_mmtot>[-+0-9.]+)"), SM(r":MMINT: MAGNETIC MOMENT IN INTERSTITIAL =\s*(?P<x_wien2k_mmint>[-+0-9.]+)"), SM(r":MMI001: MAGNETIC MOMENT IN SPHERE 1 =\s*(?P<x_wien2k_mmi001>[-+0-9.]+)"), + SM(r":NTO\s*:\s*\sTOTAL\s*INTERSTITIAL\s*CHARGE=\s*(?P<x_wien2k_tot_int_charge_nm>[-+0-9.]+)"), + SM(r":NTO(?P<x_wien2k_atom_nr>[-+0-9]+)[0-9]*:\s*\sTOTAL\s*CHARGE\s*IN\s*SPHERE\s*(?P<x_wien2k_sphere_nr>[-+0-9]+)\s*=\s*(?P<x_wien2k_tot_charge_in_sphere_nm>[-+0-9.]+)",repeats = True), SM(r":DTO(?P<x_wien2k_atom_nr>[-+0-9]+)[0-9]*:\sTOTAL\s*DIFFERENCE\s*CHARGE\W*\w*\s*IN\s*SPHERE\s*(?P<x_wien2k_sphere_nr>[-+0-9]+)\s*=\s*(?P<x_wien2k_tot_diff_charge>[-+0-9.]+)", repeats = True), SM(r":DIS\s*:\s*CHARGE\sDISTANCE\s*\W*[0-9.]+\sfor\satom\s*[0-9]*\sspin\s[0-9]*\W\s*(?P<x_wien2k_charge_distance>[0-9.]+)"), SM(r":CTO\s*:\s*\sTOTAL\s*INTERSTITIAL\s*CHARGE=\s*(?P<x_wien2k_tot_int_charge>[-+0-9.]+)"), diff --git a/parser/parser-wien2k/wien2k_parser_in2c.py b/parser/parser-wien2k/wien2k_parser_in2c.py index 48461d4c8d497fdb4d06ee328fb712ac5f412b0b..ba236053b34ac3db8192d187b35f9cb7770c797d 100644 --- a/parser/parser-wien2k/wien2k_parser_in2c.py +++ b/parser/parser-wien2k/wien2k_parser_in2c.py @@ -30,22 +30,10 @@ def buildIn2cMatchers(): startReStr = "", sections = ["section_run", "section_method"], subMatchers = [ -# SM(name = 'systemName', -# startReStr = r"(?P<x_wien2k_system_nameIn>.*)"), - SM(r"\s*(?P<x_wien2k_in2c_switch>[A-Z]+)\s*.*") -# SM(r"\s*(?P<x_wien2k_rkmax>[0-9.]+)\s*[0-9]+\s*[0-9]+\s*\WR-..\WK-...; MAX \w*.*") -# SM(r"(?P<x_wien2k_calc_mode>.*)"), -# SM(r"\s*(?P<x_wien2k_unit_cell_param_a>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_unit_cell_param_b>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_unit_cell_param_c>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_alfa>[-+]?[0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_beta>[-+]?[0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_gamma>[-+]?[0-9]*\.\d*)"), -# SM(r"\s*ATOM\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)", -# repeats=True, -# sections=["x_wien2k_section_equiv_atoms"], -# subMatchers=[ -# SM(r"\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)", -# repeats=True -# ), -# SM(r"\s*(?P<x_wien2k_atom_name>^.+)\s*NPT=\s*(?P<x_wien2k_NPT>[0-9]+)\s*R0=(?P<x_wien2k_R0>[0-9.]+)\s*RMT=\s*(?P<x_wien2k_RMT>[0-9.]+)\s*Z:\s*(?P<x_wien2k_atomic_number_Z>[0-9.]+)",) -# ] -# ) + SM(r"\s*(?P<x_wien2k_in2c_switch>[A-Z]+)\s*.*"), + SM(r"\s*(?P<x_wien2k_in2c_emin>[-+0-9.]+)\s*(?P<x_wien2k_in2c_ne>[-+0-9.]+)\s*(?P<x_wien2k_in2c_espermin>[-+0-9.]+)\s*(?P<x_wien2k_in2c_esper0>[-+0-9.]+)\s*.*"), + SM(r"\s*(?P<x_wien2k_in2c_efmod>[A-Z]+)\s*\s*(?P<x_wien2k_in2c_eval>[-+0-9.]+)\s*.*"), + SM(r"\s*(?P<x_wien2k_in2c_gmax>[-+0-9.]+)\s*GMAX") ]) def get_cachingLevelForMetaName(metaInfoEnv, CachingLvl):