pyiron_atomistics
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pyiron
PDOS calculations for Sphinx with pyiron
Summary
With pyiron, I noticed that PDOS calculations are supported for VASP, but not for Sphinx . I am very interested to know if similar modules can be integrated for Sphinx calculations.
From what I understood, @freyso did not make it available in the standard SPHInX implementation, but it sounded like he could in principle do it.
There currently is an add-on that does it. I haven't interfaced it to pyiron yet (and it also needs the wavefunction files). However, it might be an alternative idea to give access to the functionality within the main code.
There currently is an add-on that does it. I haven't interfaced it to pyiron yet (and it also needs the wavefunction files). However, it might be an alternative idea to give access to the functionality within the main code.
Many thanks! It would be great if this could be a function in the main code. :-))