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Commits on Nov 30, 2024

• Use PseudoPotentialData.jl instead of Artifacts (JuliaMolSim#1020)

  mfherbst

  authored
  ce14127

Commits on Nov 23, 2024

• Refinement of density and forces (JuliaMolSim#1016)

  Show description for c52f525
  

  3 peopleauthored
  c52f525

Commits on Nov 22, 2024

• Speed up AtomicLocal forces (JuliaMolSim#1024)

  Show description for 4040702
  

  abussy

  and

  mfherbst

  authored
  4040702

Commits on Nov 20, 2024

• Fix Fermi-Dirac occupation overflow and remove custom ForwardDiff rule (JuliaMolSim#514) (JuliaMolSim#1022)

  Show description for 07f6de2
  niklasschmitz

  authored
  07f6de2

Commits on Nov 5, 2024

• ForwardDiff for response derivatives with PspUpf pseudopotentials (JuliaMolSim#1013)

  Show description for 3129cb2
  

  niklasschmitz

  and

  mfherbst

  authored
  3129cb2

Commits on Oct 31, 2024

• Enhance user experience with MPI (JuliaMolSim#997)

  abussy

  authored
  ea0ffe4

Commits on Sep 9, 2024

• fix

  mfherbst

  committed
  e36a13e

Commits on Aug 17, 2024

• Drop deprecated features and a round of docs updating (JuliaMolSim#994)

  mfherbst

  authored
  d132f17

Commits on Aug 8, 2024

• Yet another test fix

  mfherbst

  committed
  93496a2

• Less brittle test

  mfherbst

  committed
  b24192c

Commits on Aug 5, 2024

• Adaptive-depth anderson (JuliaMolSim#939)

  mfherbst

  authored
  f54b370

• Change internal fixed-point API to (x, info) = f(x, info) to simplify SCF metadata tracking (JuliaMolSim#811)

  Show description for 4f3c4bb
  

  epolack

  and

  niklasschmitz

  authored
  4f3c4bb

Commits on Jul 29, 2024

• Update to AtomsCalculator v0.2 (JuliaMolSim#961)

  Show description for 929519e
  

  CedricTravelletti

  and

  mfherbst

  authored
  929519e

Commits on Jul 24, 2024

• Updating TestItemRunner (JuliaMolSim#989)

  epolack

  authored
  6782c6e

Commits on Jun 5, 2024

• Improve performance of stress calculations (JuliaMolSim#978)

  mfherbst

  authored
  f49a97c

Commits on May 16, 2024

• Virial interface for AtomsCalculator (JuliaMolSim#959)

  Show description for 69db367
  

  CedricTravelletti

  and

  mfherbst

  authored
  69db367

Commits on May 9, 2024

• Fix MPI tests

  mfherbst

  committed
  4d0886b

Commits on Mar 27, 2024

• fixing typos (JuliaMolSim#969)

  epolack

  authored
  e5ea629

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

• Phonons docs (JuliaMolSim#953)

  antoine-levitt

  authored
  28a0212

Commits on Feb 2, 2024

• Fix CG test

  antoine-levitt

  committed
  27a96a5

Commits on Jan 25, 2024

• 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

• Inline equations fix (JuliaMolSim#947)

  Show description for c92b59a
  

  epolack

  and

  mfherbst

  authored
  c92b59a

Commits on Jan 15, 2024

• 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 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

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

  mfherbst

  authored
  5664081

Commits on Dec 21, 2023

• Dynamical matrix for local term (JuliaMolSim#752)

  Show description for ecdfa73
  

  epolack

  and

  mfherbst

  authored
  ecdfa73

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

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

  mfherbst

  authored
  8fed6ae

Commits on Dec 8, 2023

• Consistency and documentation fixes (JuliaMolSim#920)

  epolack

  authored
  2e0c645

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