Stress can not be read from a siesta out file: si.io.siesta.stdoutSileSiesta

[mbrandbyge]

The "Voigt" reads ok, but the standard stress returns nothing.

[zerothi]

What did you try? What table of the stress wasn't read? There are some tests for these things, so I am wondering if you called it wrongly, or the output had other flags?

[mbrandbyge]

[mbrandbyge]

Calling without key does not return anything either.

[zerothi]

It's because that MD simulations has the stress tensor duplicated. So you should add read_stress(skip_final=False) to force it to return the last one.

Perhaps the sile should figure out if this is an MD simulation, or not, then return it if nothing is valued

[mbrandbyge]

Ah, ok. In principle, it would be nice if there was a reader for out files for MD returning values for each step in the out.

[zerothi]

Ah, ok. In principle, it would be nice if there was a reader for out files for MD returning values for each step in the out.

There already is:

stdout = sisl.get_sile(...)
stdout.read_stress[:10]()

will read the first 10 stresses.

[zerothi]

@mbrandbyge could you share the file? I am trying to streamline the process, and I think I have the solution, just need the output to test it on!