esta.qeBag.poscar_from_qe_input1
¶
QE_to_POSCAR_Robust.py Final robust converter: QE pw.x → VASP POSCAR Fixes: - Correct unit detection for ATOMIC_POSITIONS (angstrom, alat, bohr, crystal) - Correct CELL_PARAMETERS unit handling (angstrom, bohr, alat) - Full Fortran comment support (! and #) - Flexible card order
clean_line(line)
¶
Remove Fortran-style comments (! or #) and strip.
parse_qe_input(filename)
¶
Robust QE input parser with accurate unit detection.
generate_lattice_vectors(data)
¶
Full ibrav support with proper unit handling.
write_poscar(data, output_file='POSCAR')
¶
Write POSCAR respecting units.