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parser-elk
Commit 6e23c6d0 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
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fixed small bug with muffin tin

parent c747ca46
Pipeline #9666 passed with stage
    in 7 minutes and 16 seconds
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    parser/parser-elk/parser_elk.py
    View file @ 6e23c6d0
    ......@@ -203,8 +203,8 @@ mainFileDescription = \
    SM(r"\s*Species\s*:\s*[0-9]\s*\((?P<x_elk_geometry_atom_labels>[-a-zA-Z0-9]+)\)", repeats = True,
    sections = ["x_elk_section_atoms_group"],
    subMatchers = [
    # SM(r"\s*muffin-tin radius\s*:\s*(?P<x_elk_muffin_tin_radius__bohr>[-0-9.]+)"),
    # SM(r"\s*number of radial points in muffin-tin\s*:\s*(?P<x_elk_muffin_tin_points>[-0-9.]+)"),
    SM(r"\s*muffin-tin radius\s*:\s*(?P<x_elk_muffin_tin_radius__bohr>[-0-9.]+)", repeats = True),
    SM(r"\s*number of radial points in muffin-tin\s*:\s*(?P<x_elk_muffin_tin_points>[-0-9.]+)", repeats = True),
    SM(startReStr = r"\s*atomic positions\s*\(lattice\)\, magnetic fields \(Cartesian\)\s*:\s*",
    subMatchers = [
    SM(r"\s*(?P<x_elk_geometry_atom_number>[+0-9]+)\s*:\s*(?P<x_elk_geometry_atom_positions_x__bohr>[-+0-9.]+)\s*(?P<x_elk_geometry_atom_positions_y__bohr>[-+0-9.]+)\s*(?P<x_elk_geometry_atom_positions_z__bohr>[-+0-9.]+)", repeats = True)
    ......
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