epfl-theos/koopmans

Issues

• Unintuitive behavior of `SettingsDict`

  #222 opened 8 months ago by GeigerJ2
  2

• kcp.x error

  #219 opened 9 months ago by similt
  3

• pw2wannier90 fails if too many tasks

  #196 opened 2 years ago by nscolonna
  3

• Different allocation of resources for primitive & supercell calculations

  #218 opened 10 months ago by elinscott
  2

• About Metal-doped semiconductor

  #215 opened a year ago by makhlouf
  2

• Error when running koopmans from within a directory that is a symlink

  #214 opened a year ago by similt
  9

• Add version tag to `kwf` files

  #170 opened a year ago by elinscott
  0

• License mismatch

  #191 opened a year ago by elinscott
  0

• Add submodules to releases

  #207 opened a year ago by elinscott
  0

• Add CITATIONS.cff file

  #192 opened 2 years ago by elinscott
  1

• diago_full_acc should be True for NSCF calculations

  #193 opened 2 years ago by elinscott
  0

• More helpful error message when trying to run koopmans with mpirun

  #190 opened 2 years ago by elinscott
  0

• Replace soon-to-be-deprecated distutils

  #172 opened 2 years ago by elinscott
  0

• Make the kcw syntax clearer

  #183 opened 2 years ago by elinscott
  0

• add topics

  #178 opened 2 years ago by Beliavsky
  1

• Simplify installation of submodules

  #164 opened 2 years ago by elinscott
  2

• Unify the plotting of band structures and DOSs

  #119 opened 2 years ago by elinscott
  3

• ibrav detection

  #146 opened 2 years ago by elinscott
  0

• Restructure json input files to improve consistency of Workflow initialization

  #167 opened 2 years ago by elinscott
  2

• Reducing volatile and non-volatile memory usage of `kcp`

  #163 opened 2 years ago by degennar
  3

• Clean way to set `ecutwfc` and other similar settings when initialising a workflow

  #145 opened 2 years ago by elinscott
  0

• Make run_calculator obselete in preference of a modified Calculator.run()

  #160 opened 2 years ago by elinscott
  0

• Standardise/standardize UK vs US spelling

  #92 opened 3 years ago by elinscott
  0

• Warn about anisotropic permittivity

  #137 opened 3 years ago by elinscott
  3

• Turn off warning message on MP when running DFPT workflow

  #142 opened 3 years ago by degennar
  0

• Removing tmp directories

  #144 opened 3 years ago by elinscott
  0

• Make wannierisation test more stable

  #104 opened 3 years ago by elinscott
  0

• Add documentation of the python Workflow classes to the docs using autodoc

  #147 opened 3 years ago by elinscott
  0

• Parse projectability emp/occ from KCP

  #141 opened 3 years ago by degennar
  0

• `gamma_only=true` in JSON still generates `K_POINTS automatic 1 1 1 0 0 0` card

  #118 opened 3 years ago by degennar
  0

• Add a CONTRIBUTING file

  #138 opened 3 years ago by elinscott
  0

• tot_magnetisation when nspin is not provided

  #105 opened 3 years ago by elinscott
  1

• g-vector reordering for strange cells

  #139 opened 3 years ago by elinscott
  0

• Consistency of Hamiltonians in smooth interpolation method

  #100 opened 3 years ago by degennar
  0

• Update to QE official

  #136 opened 3 years ago by elinscott
  0

• Possibility to have PZ orbitals starting from Wannier functions

  #134 opened 3 years ago by degennar
  0

• Extend spin-contamination-fixing to calculators other than kcp calculators

  #93 opened 3 years ago by elinscott
  0

• Add block wannierisation functionality to DFPT

  #117 opened 3 years ago by elinscott
  0

• Add a way for the user to change the resolution of the k path

  #95 opened 3 years ago by elinscott
  0

• Extend `io.write_json` to properly support all possible blocks

  #115 opened 3 years ago by elinscott
  0

• Auto-generation of citation recommendations

  #124 opened 3 years ago by elinscott
  0

• Allow the user to specify a pseudo library rather than the names of individual pseudo files

  #113 opened 3 years ago by elinscott
  0

• Migrate auto-population of variables from `io/_json.py` to `workflows/_generic.py`

  #112 opened 3 years ago by elinscott
  0

• Wannierization with SCDM method (need for projwfc.x)

  #121 opened 3 years ago by degennar
  0

• Make w90 subblocks more flexible

  #120 opened 3 years ago by elinscott
  0

• Bug in Interpolation code?

  #111 opened 3 years ago by nscolonna
  1

• add in the test suite checks on restarts

  #108 opened 3 years ago by degennar
  0

• align PP with QE v7.0

  #99 opened 3 years ago by degennar
  1

• Correct the .uii file

  #98 opened 3 years ago by degennar
  0

• Fix issues with matplotlib backend

  #94 opened 3 years ago by elinscott
  0