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Commits on Sep 14, 2022

• Adding ElementGaussian (JuliaMolSim#723)

  epolack

  authored
  c1a355a

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Commits on Sep 13, 2022

• putting braces on (JuliaMolSim#726)

  Show description for ca3be55
  

  epolack

  and

  mfherbst

  authored
  ca3be55

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• Fix definition of erfc (JuliaMolSim#725)

  epolack

  authored
  423f8bd

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Commits on Sep 12, 2022

• Changing naming convention for FFT (JuliaMolSim#721)

  epolack

  authored
  b83c3cc

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• Derivative of complex erfc (JuliaMolSim#720)

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  epolack

  and

  mfherbst

  authored
  84422f2

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Commits on Sep 11, 2022

• Add a few NaN checks in LOBPCG (JuliaMolSim#710)

  GVigne

  authored
  7bd07e3

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Commits on Sep 1, 2022

• Remove advertisement for summer school (JuliaMolSim#716)

  mfherbst

  authored
  d3a2963

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Commits on Aug 31, 2022

• ForwardDiff: Return dual energies in scfres (JuliaMolSim#709)

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  niklasschmitz

  and

  Gaspard Kemlin

  authored
  b146881

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Commits on Aug 30, 2022

• typo

  antoine-levitt

  committed
  8cf0d82

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Commits on Aug 29, 2022

• Bump version: 0.5.6 → 0.5.7

  mfherbst

  committed
  2c04d40

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Commits on Aug 27, 2022

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

  mfherbst

  authored
  bab4975

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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

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Commits on Aug 16, 2022

• Bump version: 0.5.5 → 0.5.6

  mfherbst

  committed
  05cf641

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• fix spglib (JuliaMolSim#707)

  mfherbst

  authored
  88374b7

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Commits on Aug 2, 2022

• Typo in dos.jl (JuliaMolSim#702)

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  Gaspard Kemlin

  authored
  9361cea

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Commits on Jul 29, 2022

• Fix dual handling for parametrised functionals (JuliaMolSim#699)

  mfherbst

  authored
  14e4733

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Commits on Jul 25, 2022

• minor doc fix

  antoine-levitt

  committed
  558bde3

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• minor corrections in docs

  antoine-levitt

  committed
  3a14c3c

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• Overhaul docs organisation (JuliaMolSim#684)

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  antoine-levitt

  and

  mfherbst

  authored
  f7fcc31

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Commits on Jul 22, 2022

• Reduce default number of bands for spin-polarised (JuliaMolSim#693)

  mfherbst

  authored
  80c7452

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Commits on Jul 19, 2022

• Bump version: 0.5.4 → 0.5.5

  mfherbst

  committed
  77fea95

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• Band energy derivatives using ForwardDiff (JuliaMolSim#688)

  mfherbst

  authored
  ad495dd

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Commits on Jul 18, 2022

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

  antoine-levitt

  authored
  001605a

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Commits on Jul 13, 2022

• Fix bug on magnetization in guess_density (JuliaMolSim#687)

  

  Gaspard Kemlin

  authored
  3d470d2

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Commits on Jul 12, 2022

• Graphene band structure (JuliaMolSim#683)

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  antoine-levitt

  and

  mfherbst

  authored
  a2191e4

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• Fixup stylistic aspects raised in JuliaMolSim#633 (JuliaMolSim#686)

  mfherbst

  authored
  4f810fa

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• CompatHelper: bump compat for Interpolations to 0.14, (keep existing compat) (JuliaMolSim#685)

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  github-actions[bot]

  and

  CompatHelper Julia

  authored
  bc3ad91

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Commits on Jul 10, 2022

• Cap tolerance in check on electron count (JuliaMolSim#682)

  mfherbst

  authored
  2b33ef3

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• Integrate with DftFunctionals.jl (JuliaMolSim#633)

  mfherbst

  authored
  2ae4444

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Commits on Jul 8, 2022

• Fix version to 0.5.4

  mfherbst

  committed
  43e59f3

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• Bump version: 0.5.3 → 0.6.0

  mfherbst

  committed
  2b9d32f

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

  Show description for 7306c7d
  

  Gaspard Kemlin

  and

  mfherbst

  authored
  7306c7d

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Commits on Jul 7, 2022

• Store G_vectors and r_vectors in the basis (JuliaMolSim#680)

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  antoine-levitt

  and

  mfherbst

  authored
  d962dc2

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Commits on Jun 28, 2022

• Support for phonons in PairwisePotentials

  epolack

  authored
  e59df0e

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Commits on Jun 25, 2022

• Performance optimizations (JuliaMolSim#671)

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  antoine-levitt

  and

  mfherbst

  authored
  f06b277

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