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Commits on Feb 9, 2023

• Model update constructor (JuliaMolSim#816)

  mfherbst

  authored
  3c9f1f8

Commits on Jan 30, 2023

• Increase features supported on CUDA-based GPUs (JuliaMolSim#813)

  mfherbst

  authored
  cd82cbc

Commits on Jan 15, 2023

• Implement more flexible Fermi level algorithm interface (JuliaMolSim#792)

  mfherbst

  authored
  021e17b

Commits on Jan 5, 2023

• Add precompilation (JuliaMolSim#809)

  Show description for 12f61f4
  

  antoine-levitt

  and

  mfherbst

  authored
  12f61f4

Commits on Dec 20, 2022

• Rely on AtomsIO for structure parsing (JuliaMolSim#802)

  mfherbst

  authored
  a9764b4

Commits on Dec 13, 2022

• Switch to density tolerance by default (JuliaMolSim#800)

  Show description for 93e2051
  mfherbst

  authored
  93e2051

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 Nov 11, 2022

• Bugfix for UPF (JuliaMolSim#781)

  epolack

  authored
  d59776b

Commits on Oct 27, 2022

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

  Show description for f494687
  

  epolack

  and

  mfherbst

  authored
  f494687

Commits on Oct 22, 2022

• Bump version: 0.5.11 → 0.5.12

  mfherbst

  committed
  622c862

• Integrate pseudopotential documentation (JuliaMolSim#764)

  mfherbst

  authored
  2e2d433

Commits on Oct 21, 2022

• Support for NC pseudos in UPF format (JuliaMolSim#741)

  Show description for 3b1bfff
  

  3 peopleauthored
  3b1bfff

Commits on Oct 20, 2022

• Added reference for the energy cutoff smearing (JuliaMolSim#754)

  Show description for 8908de4
  

  LaurentVidal95

  and

  mfherbst

  authored
  8908de4

Commits on Oct 10, 2022

• Band structure for non-standard lattice, cleanup (JuliaMolSim#555)

  Show description for 599b2f0
  

  jaemolihm

  and

  mfherbst

  authored
  599b2f0

Commits on Oct 7, 2022

• Update citations (JuliaMolSim#745)

  mfherbst

  authored
  35426bb

Commits on Sep 29, 2022

• Automatically adapt number of bands during SCF (JuliaMolSim#695)

  mfherbst

  authored
  9115382

• Small bugfixes and changes (JuliaMolSim#736)

  mfherbst

  authored
  021160e

Commits on Sep 27, 2022

• Fix computation of Fermi level at zero temperature (JuliaMolSim#728)

  Show description for a96f551
  

  Gaspard Kemlin

  and

  mfherbst

  authored
  a96f551

Commits on Sep 23, 2022

• Misc fixes for the examples (JuliaMolSim#731)

  epolack

  authored
  f1a245e

Commits on Sep 17, 2022

• Smearing cutoff typos

  mfherbst

  committed
  3a720de

• Add blowup functions to Kinetic term for cutoff smearing (JuliaMolSim#696)

  Show description for 40d20bc
  

  LaurentVidal95

  and

  mfherbst

  authored
  40d20bc

Commits on Sep 16, 2022

• Real FFT (JuliaMolSim#722)

  epolack

  authored
  3448b53

Commits on Sep 14, 2022

• Adding ElementGaussian (JuliaMolSim#723)

  epolack

  authored
  c1a355a

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 Aug 27, 2022

• Fix some image links in documentation (JuliaMolSim#713)

  mfherbst

  authored
  bab4975

Commits on Aug 26, 2022

• Add documentation about conducting a convergence study (JuliaMolSim#701)

  Show description for 57e40d7
  

  killah-t-cell

  and

  mfherbst

  authored
  57e40d7

Commits on Jul 25, 2022

• Overhaul docs organisation (JuliaMolSim#684)

  Show description for f7fcc31
  

  antoine-levitt

  and

  mfherbst

  authored
  f7fcc31

Commits on Jul 18, 2022

• Add code for paper by Cazalis on 2D-confined graphene (JuliaMolSim#689)

  antoine-levitt

  authored
  001605a

Commits on Jul 12, 2022

• Graphene band structure (JuliaMolSim#683)

  Show description for a2191e4
  

  antoine-levitt

  and

  mfherbst

  authored
  a2191e4

Commits on Jul 8, 2022

• Handling of extra bands in response calculations (JuliaMolSim#679)

  Show description for 7306c7d
  

  Gaspard Kemlin

  and

  mfherbst

  authored
  7306c7d

Commits on May 25, 2022

• Forwarddiff for metals (JuliaMolSim#638)

  mfherbst

  authored
  3b04b7e

Commits on Apr 11, 2022

• Using Cartesian routine for link with ExternalFromReal (JuliaMolSim#648)

  epolack

  authored
  952894f

Commits on Apr 7, 2022

• Simplify pwbasis constructors (JuliaMolSim#640)

  antoine-levitt

  authored
  d3966a8

Commits on Mar 23, 2022

• Use chemical_formula function from AtomsBase (JuliaMolSim#639)

  mfherbst

  authored
  c183901

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