Commit e1d9f3cd authored by Daria Tomecka's avatar Daria Tomecka
Browse files

parsing atom positions from struct

parent 2f3cc139
......@@ -31,7 +31,17 @@ def buildStructureMatchers():
sections = ["section_run", "section_system"],
subMatchers = [
SM(name = 'systemName',
startReStr = r"(?P<x_wien2k_system_nameIn>.*)")
startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS:\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"),
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
)
]
)
])
def get_cachingLevelForMetaName(metaInfoEnv, CachingLvl):
......
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