Lucy Whalley
Lucy Whalley
It would be nice if multiple modes could be animated simultaneously, like [this example](https://www.youtube.com/watch?v=dGVaU3o3Ve4). There is a primitive implementation (which reads from the phonopy mesh.yaml and vasp POSCAR) in Julia...
Hi Jarvist, I'd like to assess which phonon modes contribute to a given atomic displacement. It should be relatively straight forward for JuliaPhonons to read in two POSCARs, calculate the...
I'd like to use JuliaPhonons to do a similar analysis as found in part V of [this paper](https://aip.scitation.org/doi/10.1063/1.4984833). The inner product between the eigenvectors of a defect cell and a...
Implement through Github Actions, using pylint. Also consider Black. Can follow the workflow used for ThermoPot (https://github.com/NU-CEM/ThermoPot).
Currently warning messages are printed to the user using `print` statements. There is a better way to do this, which would also allow users to suppress warnings if, for example,...
The label placements in the bandstructure plots are _ugly_. In some cases they obscure the axes. It would be nice to find a more attractive and sensible way to label...
The `extrema` module is feeling pretty clunky! An improvement might be to create a new `Bandstructure` class within `extrema.py`, with each of the functions in the module mapped to `Bandstructure`...
Have Effmass interface with pymatgen. This should enable effmass to work with the various codes that pymatgen can parse (which doesn't include Castep, hence separate issue #24). I think this...
The documentation has a basic tutorial workflow. However there should be some FAQs added: - how to adjust the fermi level and update CBM/VBM (especially useful when there is no...
(From Issue #27, @cai-xiaomeng) Hi! Does Effmass support supercell band data (band folding) processing? I already do the band unfolding of supercell by using BandUp program, now how to use...