Skip to content

Fix rotation matrix is None #300

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
jan-janssen merged 2 commits into from
Jan 24, 2026
Merged

Fix rotation matrix is None #300

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
ef5a9d7
Fix rotation matrix is None
jan-janssen Jan 24, 2026
43263f7
Format black
pyiron-runner Jan 24, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
8 changes: 5 additions & 3 deletions src/pyiron_lammps/compatibility/calculate.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -403,9 +403,11 @@ 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 not np.isclose(
np.matrix.trace(rotation_matrix), 3
) and not _is_isotropic_hydrostatic(pressure):
if (
rotation_matrix is not None
and 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 "
Expand Down
Loading