search

materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
https://pymatgen.org
Other
1.52k stars 867 forks source link

pymatgen.io.pwscf add symmetry #3558

Open enssow opened 10 months ago

enssow commented 10 months ago

Feature Requested

Hi! When would the pymatgen.io.pwscf support for symmetry be added? It would greatly reduce the computational complexity of the input files generated.

Proposed Solution

Implementing a function to read symmetrised CIFs, and using the crystal_sg tag in quantum espresso

Relevant Information

No response

deecadance commented 10 months ago

I am not a pymatgen developer, but I am working on a class that does basically this.

My two cents are that I would discourage crystal_sg as the amount of handpicked information you need to correctly provide the coordinates in terms of Wyckoff positions to QE is too large, and also you don't get the information back in terms of Wyckoff positions when you relax the structure. I have a prototype version that determines the right ibrav from the space group and gives the atomic coordinates in crystal coordinates. The symmetry is then used anyway.

I cannot estimate when I could polish this enough to directly push it to pymatgen on my own, but I am happy to share what I have done so far if a developer wants to build on it.

janosh commented 9 months ago

I cannot estimate when I could polish this enough to directly push it to pymatgen on my own, but I am happy to share what I have done

sounds good! if you can provide a good unit tests, i can take care of polishing