[Code scan] Read LATTICE_PARAMETER blocks consistently in STRU parsers

[njzjz]

This issue is a result of a Codex global repository scan.

Several Python STRU parsers check for a LATTICE_PARAMETER block but then read blocks['LATTICE_PARAMETERS'] with an extra S. STRU files that use LATTICE_PARAMETER instead of LATTICE_VECTORS therefore raise KeyError instead of being parsed.

ASE interface parser:

abacus-develop/interfaces/ASE_interface/abacuslite/io/generalio.py

Lines 464 to 470 in 84ca04b

	stru['lat'] = {'const': float(blocks['LATTICE_CONSTANT'][0])}
	if 'LATTICE_VECTORS' in blocks:
	stru['lat']['vec'] = [[float(x) for x in line.split()]
	for line in blocks['LATTICE_VECTORS']]
	elif 'LATTICE_PARAMETER' in blocks:
	stru['lat']['param'] = [float(x)
	for x in blocks['LATTICE_PARAMETERS'].split()]

Multiwfn interface parser:

abacus-develop/interfaces/Multiwfn_interface/molden.py

Lines 840 to 844 in 84ca04b

	stru['lat'] = {'const': float(blocks['LATTICE_CONSTANT'][0])}
	if 'LATTICE_VECTORS' in blocks:
	stru['lat']['vec'] = [[float(x) for x in line.split()] for line in blocks['LATTICE_VECTORS']]
	elif 'LATTICE_PARAMETER' in blocks:
	stru['lat']['param'] = [float(x) for x in blocks['LATTICE_PARAMETERS'].split()]

PyABACUS parser:

abacus-develop/python/pyabacus/src/pyabacus/io/stru.py

Lines 131 to 137 in 84ca04b

	stru['lat'] = {'const': float(blocks['LATTICE_CONSTANT'][0])}
	if 'LATTICE_VECTORS' in blocks:
	stru['lat']['vec'] = [[float(x) for x in line.split()]
	for line in blocks['LATTICE_VECTORS']]
	elif 'LATTICE_PARAMETER' in blocks:
	stru['lat']['param'] = [float(x)
	for x in blocks['LATTICE_PARAMETERS'].split()]

Relevant pattern:

elif 'LATTICE_PARAMETER' in blocks:
    stru['lat']['param'] = [float(x)
                            for x in blocks['LATTICE_PARAMETERS'].split()]

Suggested fix:

Read from blocks['LATTICE_PARAMETER'] and account for the fact that block values are stored as a list of lines, for example blocks['LATTICE_PARAMETER'][0].split(). Add coverage for STRU files that contain LATTICE_PARAMETER without LATTICE_VECTORS.

[kirk0830]

@njzjz hi, thanks for pointing out this issue. @QuantumMisaka has some update on abacuslite, after his PR I will check again if this issue can be closed.

Regards,
Yike