Removed the extra spaces at the end of the first few lines when the write_POSCAR function writes the POSCAR file.
Adopted Lattice and Poscar classes from pymatgen for streamlined structure object creation and POSCAR file management.
Offered alternative methods to write POSCAR files, eliminating the need for intermediate file handling.
Modified get_sites_elements function to enable the extraction of fractional coordinates and element symbols from a structure's primitive cell.
Refactored super_cell function's parameters from Atoms to atoms to enforce consistency in naming conventions across the code.
Adjusted the return statement order in super_cell from atoms, elements, lattice to lattice, atoms, elements, aligning with logical structuring of the input parameters order.
Enhanced overall documentation clarity, including the explanation of the RBT acronym in the README.
write_POSCAR
function writes the POSCAR file.Lattice
andPoscar
classes frompymatgen
for streamlined structure object creation and POSCAR file management.get_sites_elements
function to enable the extraction of fractional coordinates and element symbols from a structure's primitive cell.super_cell
function's parameters fromAtoms
toatoms
to enforce consistency in naming conventions across the code.super_cell
fromatoms, elements, lattice
tolattice, atoms, elements
, aligning with logical structuring of the input parameters order.RBT
acronym in the README.