Christopher Pashartis

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icon company IMEC icon location Belgium icon location A Materials Scientist / Physicist passionate about efficient, consistent, testable and useful code.

Results 6 comments of Christopher Pashartis

Improve local stress tensor

@juerghutter I would be interested in helping with this. This implementation would greatly help my current research, although I would probably need some overhead discussion.

Improve local stress tensor

I'm still looking at helping you with this, I simply have to finish a few items first. Thanks.

PhononWork -> generating too many DFPT calculations

As an FYI, I noticed the 24 comes from the number of perturbations required on directions and atoms: ``` The list of irreducible perturbations for this q vector is: 1)...

PhononWork -> generating too many DFPT calculations

Yes so I see, now. It is a different direction for the response functions. So the odd thing and I guess why I was confused: the input files are the...

PhononWork -> generating too many DFPT calculations

Okay, cool. Thanks for helping out!

Import error with pymatgen 2022.5.19

For my research group, there are quite a few changes happening in pymatgen with the API in the past year so we tend to keep copies that we know work...