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Slight update to mismatching cell warning message
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kavanase committed Jan 15, 2025
1 parent 606d12d commit d00213a
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2 changes: 0 additions & 2 deletions docs/Troubleshooting.rst
Original file line number Diff line number Diff line change
Expand Up @@ -44,8 +44,6 @@ Mis-matching Bulk and Defect Supercells
When parsing defect calculations with ``doped``, if you provide bulk and defect supercells which do not
match, you will see the following warning:

.. code::
Detected atoms far from the defect site (>X Å) with major displacements (>0.5 Å) in the defect
supercell. This likely indicates a mismatch between the bulk and defect supercell definitions or an
unconverged supercell size, both of which could cause errors in parsing. The mean displacement of the
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4 changes: 2 additions & 2 deletions doped/utils/parsing.py
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Expand Up @@ -843,8 +843,8 @@ def check_atom_mapping_far_from_defect(
message = (
f"Detected atoms far from the defect site (>{wigner_seitz_radius:.2f} Å) with major "
f"displacements (>{displacement_tol} Å) in the defect supercell. This likely indicates a "
f"mismatch between the bulk and defect supercell definitions (see troubleshooting docs) or an "
f"unconverged supercell size, both of which could cause errors in parsing. The mean "
f"mismatch between the bulk and defect supercell definitions (-> see troubleshooting docs) or "
f"an unconverged supercell size, both of which could cause errors in parsing. The mean "
f"displacement of the following species, at sites far from the determined defect position, "
f"is >{displacement_tol} Å: {list(far_from_defect_large_disps.keys())}"
)
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