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Merged
jan-janssen merged 2 commits into from
Jan 25, 2026
Merged

Update calculate.py #302

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8e55dfb
Update calculate.py
Atilaac Jan 25, 2026
a32b14d
Update calculate.py
Atilaac Jan 25, 2026
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12 changes: 7 additions & 5 deletions src/pyiron_lammps/compatibility/calculate.py
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Original file line number Diff line number Diff line change
Expand Up @@ -385,6 +385,10 @@ def _pressure_to_lammps(pressure, rotation_matrix, units="metal"):
(float): a single, isotropic pressure to be used with the "iso" option
"""

# in case no rotation matrix is given, assume identity
if rotation_matrix is None:
rotation_matrix = np.eye(3)

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# If pressure is a scalar, only unit conversion is needed.
if np.isscalar(pressure):
return float(pressure) * LAMMPS_UNIT_CONVERSIONS[units]["pressure"]
Expand All @@ -403,11 +407,9 @@ def _pressure_to_lammps(pressure, rotation_matrix, units="metal"):

# If necessary, rotate the pressure tensor to the Lammps coordinate frame.
# Isotropic, hydrostatic pressures are rotation invariant.
if (
rotation_matrix is not None
and not np.isclose(np.matrix.trace(rotation_matrix), 3)
and not _is_isotropic_hydrostatic(pressure)
):
if not np.isclose(
np.matrix.trace(rotation_matrix), 3
) and not _is_isotropic_hydrostatic(pressure):
if any(p is None for p in pressure):
raise ValueError(
"Cells which are not orthorhombic or an upper-triangular cell are incompatible with Lammps "
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