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Fixup 3b236d5: add progress option to B2R2
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qstack/qml/b2r2.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -133,7 +133,7 @@ def get_b2r2_l_molecular(ncharges, coords, elements,
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return twobodyrep
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136-
def get_b2r2(reactions, variant='l', rcut=defaults.rcut, gridspace=defaults.gridspace):
136+
def get_b2r2(reactions, variant='l', progress=False, rcut=defaults.rcut, gridspace=defaults.gridspace):
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if variant=='l':
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get_b2r2_molecular=get_b2r2_l_molecular
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combine = lambda r,p: p-r
@@ -145,7 +145,7 @@ def get_b2r2(reactions, variant='l', rcut=defaults.rcut, gridspace=defaults.grid
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combine = lambda r,p: np.hstack((r,p))
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else:
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raise RuntimeError(f'Unknown B2R2 {variant=}')
148-
return get_b2r2_inner(reactions, rcut=rcut, gridspace=gridspace,
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return get_b2r2_inner(reactions, progress=progress, rcut=rcut, gridspace=gridspace,
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get_b2r2_molecular=get_b2r2_molecular, combine=combine)
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