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Proposed change to waveder

Open jmmshn opened this issue 2 years ago • 1 comments

https://github.com/materialsproject/pymatgen/blob/722ea4648bbcd9e792991e51365fed5b78eba3f4/pymatgen/io/vasp/outputs.py#L5509

Currently, there are two Waveder objects basically accomplish the same thing be just have two different constructor methods. They also cannot be serialized since their __init__ requires the filename. Proposed change:

  • Combine the two objects into one Waveder dataclass object with the cder data.
  • Change the two different constructors from_waveder and from_wavederf.

Let me know if this messes with anyone's stuff (especially the original author @migueldiascosta) and I will PR.

Best

jmmshn avatar Sep 20 '22 17:09 jmmshn

I support this proposal. Pls implement and submit a PR. Thanks.

shyuep avatar Sep 20 '22 18:09 shyuep