REQUIRE
spglib https://spglib.readthedocs.io/en/stable/python-interface.html
VASP output files: vasprun.xml WAVECAR

ERRORS
pao_sym.py
"def open_grid_wrapper(data_controller):"
line 1179: symop_cart = np.zeros_like(symop, dtype=float)
symop_cart originally defined as int array
line 1182: symop_cart[isym] = (inv_a_vectors @ symop[isym] @ a_vectors)
 sometimes become all 0 when dtype=float is not set

do_atwfc_proj.py
"def fft_wfc_R2G(wfc, igwx, mill, omega):"
line 295: wfgc[tmp] = tmp[mill[0,ig],mill[1,ig],mill[2,ig]]
corrected typo; function not used though
wfcg[tmp] = tmp[mill[0,ig],mill[1,ig],mill[2,ig]]

"def build_aewfc_basis(data_controller):"
line 171: label.append(entry.split('/')[-1].split('.')[0])
error; change to
label.append(entry.split('/')[-1].split('.')[0][-2:])

PAOFLOW.py
report_module_time(self)
Time not correct.

adaptive_smearing()
if smearing != 'gauss' and 'smearing' != 'm-p':
corrected to
if smearing != 'gauss' and smearing != 'm-p':

IMPROVEMENTS to do
1. Automatic selection of atomic basis set, with best projectability (not implemented yet)
2. Does PAOFLOW work with Gamma-only calculations?
3. Both QE and VASP's bands are worse reproduced when MP k-grid with shifts are used.
