Convert all FHI-aims stresses to be 3x3 instead of Voigt notation #3476
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Previously used voigt
pymatgen/io/aims/parsers.py
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| @@ -633,7 +639,7 @@ def forces(self) -> list[Vector3D] | None: | |||
| ) | |||
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| @property | |||
| def stresses(self) -> list[Matrix3D] | None: | |||
| def stresses(self) -> Sequence[Matrix3D] | None: | |||
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Better not use sequence here. best to be as generic as possible in arguments and as specific as possible in return values.
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This is fixed now, but I am not sure what caused the CI errors for VASP
Use np array instead of Sequence Signed-off-by: Thomas Purcell <tpurcell90@users.noreply.github.com>
pymatgen/io/aims/parsers.py
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| def voigt_to_full_stress_conv(voigt_stress: Sequence[float]) -> Matrix3D: | ||
| """Transform voigt vector to a full 3x3 matrix.""" | ||
| xx, yy, zz, yz, xz, xy = np.array(voigt_stress).flatten() | ||
| return np.array([[xx, xy, xz], [xy, yy, yz], [xz, yz, zz]]) |
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Can't we use ase.stress.voigt_6_to_full_3x3_stress instead of defining our own?
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We can I was not sure the recommendation was for the use of ASE functions in non-ASE parts since it is an optional dependency
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You were already importing from ase.stress but I just realized that was in a test file. You're right, in a non-test file, we have to wrap in try: import ase except ImportError: ....
Better still though, we already have the Tensor class for this. It has a from_voigt method.
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I converted this to use the Tensor object instead (sorry for the delay I got my new personal computer so can now actually work again)
This should now be more consistent
janosh
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Previously used voigt
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