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Commits on Nov 28, 2024

• Fix JuliaMolSim#1026: Allow GPU arrays in FFTGrid (JuliaMolSim#1029)

  Technici4n

  authored
  6cb2c19

Commits on Oct 28, 2024

• Minor refactoring of the FFTs (JuliaMolSim#996)

  Show description for cc05b51
  

  abussy

  and

  mfherbst

  authored
  cc05b51

Commits on Jun 5, 2024

• Improve performance of stress calculations (JuliaMolSim#978)

  mfherbst

  authored
  f49a97c

Commits on Dec 21, 2023

• Dynamical matrix for local term (JuliaMolSim#752)

  Show description for ecdfa73
  

  epolack

  and

  mfherbst

  authored
  ecdfa73

Commits on Dec 12, 2023

• Refactor bandstructure routines and json results (JuliaMolSim#895)

  mfherbst

  authored
  8fed6ae

Commits on Mar 31, 2023

• More graceful numerical checks (JuliaMolSim#839)

  Show description for 678c8e3
  mfherbst

  authored
  678c8e3

Commits on Feb 9, 2023

• Model update constructor (JuliaMolSim#816)

  mfherbst

  authored
  3c9f1f8

Commits on Dec 20, 2022

• Remove deprecated features (JuliaMolSim#804)

  mfherbst

  authored
  43768c0

Commits on Nov 22, 2022

• Make some computations in DFTK GPU-compatible (JuliaMolSim#712)

  Show description for 9259c96
  

  GVigne

  and

  mfherbst

  authored
  9259c96

Commits on Oct 27, 2022

• More systematic use of named tuples (JuliaMolSim#770)

  Show description for f494687
  

  epolack

  and

  mfherbst

  authored
  f494687

Commits on Sep 16, 2022

• Real FFT (JuliaMolSim#722)

  epolack

  authored
  3448b53

Commits on Sep 13, 2022

• putting braces on (JuliaMolSim#726)

  Show description for ca3be55
  

  epolack

  and

  mfherbst

  authored
  ca3be55

Commits on Sep 12, 2022

• Changing naming convention for FFT (JuliaMolSim#721)

  epolack

  authored
  b83c3cc

Commits on Jun 25, 2022

• Performance optimizations (JuliaMolSim#671)

  Show description for f06b277
  

  antoine-levitt

  and

  mfherbst

  authored
  f06b277

Commits on Jun 13, 2022

• Refactor Pairwise term to precompute summation bounds (JuliaMolSim#663)

  niklasschmitz

  authored
  7256a35

Commits on May 13, 2022

• Filter rgrid symmetries (JuliaMolSim#642)

  antoine-levitt

  authored
  58bf881

Commits on Apr 7, 2022

• Add and use cis2pi functions (JuliaMolSim#641)

  kvnoct

  authored
  f01ddcc

Commits on Mar 4, 2022

• Refactoring diagonalize_all_kblocks (JuliaMolSim#617)

  antoine-levitt

  authored
  2f8aeef

• Small optimizations (JuliaMolSim#615)

  antoine-levitt

  authored
  09bd6a6

Commits on Feb 25, 2022

• Use Val(true) in G_to_r to help const-prop (JuliaMolSim#605)

  antoine-levitt

  authored
  8eadc55

Commits on Feb 14, 2022

• Remove a forwarddiff workaround (JuliaMolSim#590)

  antoine-levitt

  authored
  74190d1

Commits on Jan 28, 2022

• Replace @timing_seq by thread-local timers (JuliaMolSim#574)

  mfherbst

  authored
  5305484

Commits on Jan 25, 2022

• Implement meta-GGA functionals (JuliaMolSim#571)

  mfherbst

  authored
  29afa4b

Commits on Dec 6, 2021

• Remove model backreference from Kpoint structure (JuliaMolSim#552)

  mfherbst

  authored
  9fd77d2

Commits on Oct 11, 2021

• homogenize k-points in docs and comments (JuliaMolSim#531)

  Show description for 2e684f0
  

  thazhemadam

  and

  mfherbst

  authored
  2e684f0

Commits on Oct 10, 2021

• Improved printing with Base.show (JuliaMolSim#524)

  mfherbst

  authored
  4e5309d

Commits on Aug 28, 2021

• Implement kgrid_from_minimal_kpoints (JuliaMolSim#523)

  mfherbst

  authored
  db98143

Commits on Jul 17, 2021

• Pwbasis refactor (JuliaMolSim#486)

  antoine-levitt

  authored
  e1cae96

Commits on Jun 29, 2021

• Workaround reorganization (JuliaMolSim#463)

  Show description for 24fd97f
  

  antoine-levitt

  and

  mfherbst

  authored
  24fd97f

Commits on Dec 4, 2020

• Make pwbasis constructor less of a mess (hopefully) (JuliaMolSim#386)

  Show description for d2c1163
  

  antoine-levitt

  and

  mfherbst

  authored
  d2c1163

Commits on Nov 7, 2020

• Harmonise and prepend compute_ for exported names (JuliaMolSim#363)

  mfherbst

  authored
  50c791b

Commits on Nov 4, 2020

• Use unnormalized FFT plans in Hamiltonian applies (JuliaMolSim#356)

  Show description for 9541fae
  

  antoine-levitt

  and

  mfherbst

  authored
  9541fae

Commits on Sep 23, 2020

• More precise FFT grid computation and FFT-related renaming (JuliaMolSim#274)

  Show description for 9b3ab66
  

  antoine-levitt

  and

  mfherbst

  authored
  9b3ab66

Commits on Apr 28, 2020

• uk->us (JuliaMolSim#212)

  antoine-levitt

  authored
  4d54626

Commits on Mar 16, 2020

• Load generic FFT fallbacks in FourierTransforms only optionally

  mfherbst

  committed
  cacb5b0

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