JuliaMolSim/DFTK.jl

Issues

• Multi-threading multiplication with Hamiltonian blocks yields wrong results

  #1017 opened a month ago by jonas-pueschel
  2

• Typo in `self_consistent_field` documentation

  #1003 opened a month ago by Technici4n
  1

• Setting a >1 threading preference will trigger a recompilation and make it fail

  #1012 opened 2 months ago by Technici4n
  2

• Store form factors

  #1009 opened 2 months ago by antoine-levitt
  0

• Should `Model` directly subtype `AbstractSystem`?

  #1007 opened 2 months ago by rkurchin
  3

• Incompatible with TestItemRunner 1.0

  #988 opened 5 months ago by mfherbst
  1

• PAW

  #987 opened 5 months ago by antoine-levitt
  0

• Fast Bessel transform?

  #986 opened 5 months ago by antoine-levitt
  0

• Stresses need an unreasonable amount of memory and runtime

  #893 opened 7 months ago by mfherbst
  0

• Eigensolver not converged

  #979 opened 7 months ago by mfherbst
  1

• Threading + MPI

  #974 opened 7 months ago by antoine-levitt
  6

• `compute_bands` doesn't work for a non-atomic system in 3D.

  #976 opened 7 months ago by JaydevSR
  2

• GPU broken

  #966 opened 7 months ago by mfherbst
  6

• Custom pseudopotential identifier fails on irrfbz_path

  #968 opened 9 months ago by niklasschmitz
  1

• Check normalization of pseudo wave functions

  #967 opened 9 months ago by antoine-levitt
  0

• Change of dimension in last kpoint when using non-converging scf

  #963 opened 9 months ago by jonas-pueschel
  4

• Document symmetries differences wrt other codes

  #952 opened a year ago by antoine-levitt
  2

• Exact exchange status

  #943 opened a year ago by mfherbst
  0

• Maybe plot non-converged bands differently

  #938 opened a year ago by Technici4n
  8

• Gpu CI Failure

  #934 opened a year ago by mfherbst
  2

• Some characters in `https://docs.dftk.org/dev/developer/symmetries/#Crystal-symmetries` are not rendered

  #871 opened a year ago by singularitti
  11

• Use BenchmarkCI to automatically detect major runtime regressions

  #923 opened a year ago by mfherbst
  3

• Include `Manifest.toml` in the repo?

  #922 opened a year ago by Technici4n
  2

• Make sure guess_density returns something with correct total charge

  #917 opened a year ago by antoine-levitt
  0

• Fix phase when possible

  #904 opened a year ago by antoine-levitt
  2

• Use TestItemRunner.jl for managing tests

  #866 opened a year ago by mfherbst
  0

• Space group numbers and symmetries

  #896 opened a year ago by mfherbst
  0

• ExtXYZ segfault

  #889 opened a year ago by epolack
  1

• Elastic constants

  #884 opened a year ago by antoine-levitt
  7

• Unexpected error when using Crystallographic Information Framework (CIF) File Input

  #863 opened a year ago by aritraroy24
  5

• Initial guess density currently broken on GPU

  #841 opened 2 years ago by mfherbst
  0

• Minus sign in Fourier transform of projectors

  #855 opened 2 years ago by qiaojunfeng
  6

• Multicomponent

  #849 opened 2 years ago by antoine-levitt
  4

• unit and equation of calculated force

  #847 opened 2 years ago by s-zorrieh
  2

• how to customize/define an xc functional

  #848 opened 2 years ago by MuhammadAlijad
  2

• Precompilation causes warning

  #843 opened 2 years ago by antoine-levitt
  1

• Mixed Reduced and Cartesian coords in apply_symop ?

  #837 opened 2 years ago by LaurentVidal95
  2

• Rounding issues cause bad wannier interface

  #844 opened 2 years ago by antoine-levitt
  4

• GPU-friendly G-vector optimizations and de-duplication of form factor calculation

  #825 opened 2 years ago by azadoks
  10

• construct_value

  #818 opened 2 years ago by antoine-levitt
  1

• Usage Support: Adding DFTK.jl to Matsci Discourse Community

  #833 opened 2 years ago by stefanbringuier
  3

• Julia Nightly tests failing

  #826 opened 2 years ago by epolack
  1

• Integrate with PseudoPotentialIO

  #823 opened 2 years ago by azadoks
  0

• Support ARM / aarch64 / "Apple silicon" M-series processors

  #820 opened 2 years ago by azadoks
  6

• AD wrong with symmetries

  #817 opened 2 years ago by epolack
  2

• Blochpocalypse

  #810 opened 2 years ago by antoine-levitt
  7

• crash with PyPlot

  #807 opened 2 years ago by epolack
  12

• Crash with PyPlot

  #808 opened 2 years ago by epolack
  1

• Run GPU CI only after activation

  #803 opened 2 years ago by mfherbst
  1

• Split up tests for Mac and Windows

  #799 opened 2 years ago by mfherbst
  0