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Commits on Mar 27, 2024

• fixing typos (JuliaMolSim#969)

  epolack

  authored
  e5ea629

Commits on Mar 19, 2024

• Fix GPU issue

  antoine-levitt

  committed
  d9792dd

• Fix normalization of wavefunctions (JuliaMolSim#960)

  antoine-levitt

  authored
  a99ef64

• Update version

  mfherbst

  committed
  d608e45

• Sort eigenvalues after LOBPCG (JuliaMolSim#964)

  antoine-levitt

  authored
  e2e39bc

• Update collinear_magnetism.jl (JuliaMolSim#965)

  Show description for de23ab3
  JaydevSR

  authored
  de23ab3

Commits on Mar 11, 2024

• Docfix: Comment on spin index on density ρ (JuliaMolSim#962)

  niklasschmitz

  authored
  ed9dff3

Commits on Mar 2, 2024

• AtomsCalculator interface: Empty state by default (JuliaMolSim#958)

  Show description for 653cfc5
  

  CedricTravelletti

  and

  mfherbst

  authored
  653cfc5

Commits on Feb 25, 2024

• Crude import of some material from DFTK school (JuliaMolSim#941)

  mfherbst

  authored
  00c9c48

Commits on Feb 7, 2024

• Fix mpi test (JuliaMolSim#956)

  Show description for 7f7e5d6
  epolack

  authored
  7f7e5d6

Commits on Feb 6, 2024

• Nonlocal term for dynamical matrix (JuliaMolSim#944)

  epolack

  authored
  4aa68f8

Commits on Feb 5, 2024

• Bump codecov/codecov-action from 3 to 4 (JuliaMolSim#955)

  Show description for d171a27
  dependabot[bot]

  authored
  d171a27

• Phonons docs (JuliaMolSim#953)

  antoine-levitt

  authored
  28a0212

Commits on Feb 2, 2024

• Fix CG test

  antoine-levitt

  committed
  27a96a5

• Fix energies propertyname

  antoine-levitt

  committed
  19834db

Commits on Jan 27, 2024

• Fix outdated database link (JuliaMolSim#950)

  mkrack

  authored
  0b358b2

Commits on Jan 25, 2024

• bump compat for Spglib to 0.9.4 (JuliaMolSim#949)

  Show description for 40aa3fa
  

  github-actions[bot]

  and

  mfherbst

  authored
  40aa3fa

• Option to specify timeout for SCFs (JuliaMolSim#948)

  mfherbst

  authored
  d2b7359

Commits on Jan 24, 2024

• Factorisation of phonon test cases (JuliaMolSim#822)

  epolack

  authored
  5049ffb

• Update some docs

  mfherbst

  committed
  950b26b

• Inline equations fix (JuliaMolSim#947)

  Show description for c92b59a
  

  epolack

  and

  mfherbst

  authored
  c92b59a

Commits on Jan 15, 2024

• Bump version

  mfherbst

  committed
  4250c8a

• Formatting / code improvement (JuliaMolSim#945)

  Show description for 82be51c
  

  epolack

  and

  mfherbst

  authored
  82be51c

• Atoms calculators compatible Calculator (JuliaMolSim#921)

  Show description for 1433bdd
  

  CedricTravelletti

  and

  mfherbst

  authored
  1433bdd

Commits on Jan 14, 2024

• Fix typo

  mfherbst

  committed
  e0481f1

• Running DFTK on clusters documentiation (JuliaMolSim#946)

  mfherbst

  authored
  04480be

Commits on Dec 31, 2023

• Uniform interface for direct minimisation and density interpolation (JuliaMolSim#936)

  mfherbst

  authored
  e41c4cb

Commits on Dec 27, 2023

• Fixes of some edge cases in checkpoint handling (JuliaMolSim#937)

  mfherbst

  authored
  e5fa7b6

Commits on Dec 26, 2023

• Force push on doc deployment

  mfherbst

  committed
  e5e801b

• Improve performance of IO and serialisation (JuliaMolSim#935)

  mfherbst

  authored
  5664081

Commits on Dec 25, 2023

• Fixing gpu CI (JuliaMolSim#933)

  epolack

  authored
  25c64ce

Commits on Dec 21, 2023

• Dynamical matrix for local term (JuliaMolSim#752)

  Show description for ecdfa73
  

  epolack

  and

  mfherbst

  authored
  ecdfa73

Commits on Dec 19, 2023

• Bump actions/upload-artifact from 3 to 4 (JuliaMolSim#932)

  Show description for fd1196b
  dependabot[bot]

  authored
  fd1196b

Commits on Dec 14, 2023

• Move all requires-based optional code to extension modules (JuliaMolSim#930)

  mfherbst

  authored
  584426f

Commits on Dec 12, 2023

• Add basic Wannier.jl integration (JuliaMolSim#899)

  Show description for d48e5ef
  

  3 peopleauthored
  d48e5ef

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