https://github.com/romerogroup/pyprocar
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Tip revision: 4e4167f6f95df02b4ee35e854a63a6c1891c0c09 authored by lllangWV on 29 March 2024, 18:45:32 UTC
Updated docs
Tip revision: 4e4167f
TODO

Todo:
  ☐ `core.dos`
    ☐ add python typing to the folowing functions @low @Pedram
    ☐ add `__str__` method @low @Pedram
  ☐ `core.ebs`
    ☐ add python typing to the folowing functions @low @Pedram
    ☐ add `__str__` method @low @Pedram
  ☐ `core.elements`
    ✔ needs to move to utils @high @Pedram @done(22-05-14 10:03)
  ✔ `core.isosurface` @done(22-05-15 14:05)
    ✔ add python typing to the folowwing functions @low @Logan @done(22-05-15 14:05)
  ☐ `core.kpath`
    ☐ add python typing to the folowwing functions @low @Pedram
    ☐ add `__str__` method @low @Pedram
  ☐ `core.structure`
    ☐ add python typing to all of the functions @low @Pedram
    ✔ Change the `N_avogadro` to all caps @high @Pedram @done(22-05-14 10:04)
    ☐ add `__str__` method @low @Pedram
  ✔ `core.surface` @done(22-05-15 14:06)
    ✔ add python typing to all of the functions @low @done(22-05-15 14:06)
    ☐ add trimesh @critical @Pedram
    ✔ what is the point of self.test? @low @Logan @done(22-05-15 14:06)
    ✔ uncomment self.polydata and self.mesh @critical @Logan @done(22-05-15 14:06)
    ✔ add an __str__ method @low @Logan @done(22-05-15 14:06)
    ✔ change boolean add method to __add__ method and get rid of try and expect @low @Logan @done(22-05-15 14:06)
  ☐ `fermisurface3d.brillouin_zone`
    ✔ add python typing @low @Pedram @done(22-05-15 14:06)
    ☐ move this module to core @critical @Pedram
    ✔ add python typing @low @Pedram @done(22-05-15 14:07)
    ☐ move this module to plotter @critical @Pedram
    ☐ add default settings @critical @Pedram @Logan
  ☐ `io`
    ☐ remove the directories `abinitparser` @critical @Uthpala
    ✔ remove the directories `bxsfparser` and change it to a `*.py` module @critical @Logan @done(22-05-15 15:52)
    ☐ remove the directories `elkparser` and change it to a `*.py` module @critical @Pedram
    ✔ remove the directories `frmsfparser` and change it to a `*.py` module @critical @Logan @done(22-05-15 15:52)
    ☐ remove the directories `lobsterparser` and change it to a `*.py` module @critical @Logan
    ☐ remove the directories `qeparser` and change it to a `*.py` module @critical @Logan
    ☐ remove the directories `vaspxml` @critical @Pedram
  ✔ `plotter.dos_plot` @done(22-05-15 14:07)
    ✔ add python typing to all of the functions @low @Logan @done(22-05-15 14:07)
    ✔ remove pyprocar.doscarplot module (redundant) @low @Logan @done(22-05-15 14:07)
  ☐ `.`
    ☐ change all n* variables to n_* variable (norbital to n_orbital) @low @Pedram
    ☐ remove importing skimage, pyvista, trimesh, matplotlib, numpy, and seekpath. It is not needed here @low @Pedram
    ☐ create a function in utils that does ProcarFileFilter @critical @Pedram
    ☐ create a directory named _old to move all of the old functionalities there. need to pass all of the old tests @critical @Pedram
☐ organize the imports with the following order
  1. builtin 
  2. external
  3. internal

Todo testing: 
  ☐ add *pytest* to every functionality @critical 
  ☐ vasp 
    ☐ bands non polarized @Pedram
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands polarized @Pedram
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands noncollinear @Pedram
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands unfolding @Pedram
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ dos @Logan 
      ☐ plain 
      ☐ parametric
      ☐ stacked
    ☐ fermi surface @Pedram @Logan
      ☐ plain
      ☐ spin 
      ☐ parametric

  ☐ elk @Pedram
    ☐ bands non polarized 
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands polarized
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands noncollinear
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands unfolding
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
  ☐ QE @Logan
    ☐ bands non polarized 
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands polarized
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands noncollinear
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands unfolding
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
  ☐ Abinit @Utpala
    ☐ bands non polarized 
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands polarized
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands noncollinear
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
    ☐ bands unfolding
      ☐ plain
      ☐ parametric
      ☐ scatter
      ☐ stack orbital
      ☐ stack atoms
              
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