diff --git a/wien2kparser/metainfo/wien2k.py b/wien2kparser/metainfo/wien2k.py index 9f3cd2fe4799c6c48e401ac9a37349378ef904c4..e7752aeba500205520469411cd8b7cde1200c60f 100644 --- a/wien2kparser/metainfo/wien2k.py +++ b/wien2kparser/metainfo/wien2k.py @@ -761,29 +761,5 @@ class section_method(public.section_method): repeats=True, a_legacy=LegacyDefinition(name='x_wien2k_section_XC')) - x_wien2k_in2c_switch = Quantity( - type=str, - a_legacy=LegacyDefinition(name='x_wien2k_in2c_switch')) - - x_wien2k_in2c_emin = Quantity( - type=np.dtype(np.float64), - a_legacy=LegacyDefinition(name='x_wien2k_in2c_emin')) - - x_wien2k_in2c_ne = Quantity( - type=np.dtype(np.float64), - a_legacy=LegacyDefinition(name='x_wien2k_in2c_ne')) - - x_wien2k_in2c_espermin = Quantity( - type=np.dtype(np.float64), - a_legacy=LegacyDefinition(name='x_wien2k_in2c_espermin')) - - x_wien2k_in2c_esper0 = Quantity( - type=np.dtype(np.float64), - a_legacy=LegacyDefinition(name='x_wien2k_in2c_esper0')) - - x_wien2k_in2c_gmax = Quantity( - type=np.dtype(np.float64), - a_legacy=LegacyDefinition(name='x_wien2k_in2c_gmax')) - m_package.__init_metainfo__() diff --git a/wien2kparser/wien2k_parser_in2.py b/wien2kparser/wien2k_parser_in2.py index 5f5d11faeb8ee54fc6fd4fcadf91127654104b02..30301a7795b842b359fb7d0e18a8745cca888495 100644 --- a/wien2kparser/wien2k_parser_in2.py +++ b/wien2kparser/wien2k_parser_in2.py @@ -56,10 +56,10 @@ def buildIn2Matchers(): 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_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_in2_switch>[A-Z]+)\s*.*"), + SM(r"\s*(?P<x_wien2k_in2_emin>[-+0-9.]+)\s*(?P<x_wien2k_in2_ne>[-+0-9.]+)\s*(?P<x_wien2k_in2_espermin>[-+0-9.]+)\s*(?P<x_wien2k_in2_esper0>[-+0-9.]+)\s*.*"), SM(r"\s*(?P<x_wien2k_smearing_kind>[A-Z]+)\s*\s*(?P<smearing_width__rydberg>[-+0-9.]+)\s*.*"), - SM(r"\s*(?P<x_wien2k_in2c_gmax>[-+0-9.]+)\s*GMAX") + SM(r"\s*(?P<x_wien2k_in2_gmax>[-+0-9.]+)\s*GMAX") ])