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Fix ASE STRU parser KeyError on LATTICE_PARAMETER block #8019

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Merged
mohanchen merged 1 commit into from
Sep 25, 2026
Merged

Fix ASE STRU parser KeyError on LATTICE_PARAMETER block #8019

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34 changes: 33 additions & 1 deletion interfaces/ASE_interface/abacuslite/io/generalio.py
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Original file line number Diff line number Diff line change
Expand Up @@ -495,7 +495,7 @@ def _trim(line):
for line in blocks['LATTICE_VECTORS']]
elif 'LATTICE_PARAMETER' in blocks:
stru['lat']['param'] = [float(x)
for x in blocks['LATTICE_PARAMETERS'].split()]
for x in blocks['LATTICE_PARAMETER'][0].split()]

#============ ATOMIC_SPECIES ============
stru['species'] = [dict(zip(['symbol', 'mass', 'pp_file', 'pp_type'],
Expand Down Expand Up @@ -731,6 +731,38 @@ def test_stru_io(self):
self.assertEqual(stru_['species'][0]['orb_file'], 'Na_gga_6au_100Ry_2s2p1d.orb')
self.assertEqual(stru_['species'][1]['orb_file'], 'Cl_gga_6au_100Ry_2s2p1d.orb')

def test_read_stru_with_lattice_parameter(self):
# STRU that uses LATTICE_PARAMETER instead of LATTICE_VECTORS
# (issue #7555: previously raised KeyError on 'LATTICE_PARAMETERS')
content = (
"ATOMIC_SPECIES\n"
"Si 28.085 Si.upf\n"
"\n"
"LATTICE_CONSTANT\n"
"10.2\n"
"\n"
"LATTICE_PARAMETER\n"
"5.43 5.43 5.43 90 90 90\n"
"\n"
"ATOMIC_POSITIONS\n"
"Direct\n"
"\n"
"Si\n"
"0.0\n"
"2\n"
"0.0 0.0 0.0 1 1 1\n"
"0.25 0.25 0.25 1 1 1\n"
)
with tempfile.TemporaryDirectory() as tmpdir:
fn = Path(tmpdir) / 'STRU'
fn.write_text(content)
stru = read_stru(fn)
self.assertEqual(stru['lat']['const'], 10.2)
self.assertNotIn('vec', stru['lat'])
self.assertEqual(stru['lat']['param'], [5.43, 5.43, 5.43, 90.0, 90.0, 90.0])
self.assertEqual(stru['species'][0]['symbol'], 'Si')
self.assertEqual(stru['species'][0]['natom'], 2)

def test_write_stru_preserves_first_occurrence_species_order(self):
atoms = Atoms(
symbols=['C', 'C', 'Pt', 'H', 'H'],
Expand Down
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