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epolack

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Commits on Aug 5, 2024

• 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 24, 2024

• Updating TestItemRunner (JuliaMolSim#989)

  epolack

  authored
  6782c6e

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 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

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 12, 2023

• Removing reference to removed functions from docs (JuliaMolSim#927)

  epolack

  authored
  b93b849

Commits on Dec 8, 2023

• Consistency and documentation fixes (JuliaMolSim#920)

  epolack

  authored
  2e0c645

Commits on Dec 6, 2023

• Fix caching in CI (JuliaMolSim#915)

  epolack

  authored
  932fcc7

Commits on Nov 22, 2023

• Fix affiliations (JuliaMolSim#910)

  epolack

  authored
  e7b0ce8

Commits on Nov 8, 2023

• Switching to TestItemRunner (JuliaMolSim#888)

  Show description for f3ec0f3
  

  epolack

  and

  mfherbst

  authored
  f3ec0f3

Commits on Nov 7, 2023

• Computation of the Fourier transform of the force constant matrix of Ewald (JuliaMolSim#762)

  Show description for b761be3
  

  epolack

  and

  mfherbst

  authored
  b761be3

Commits on Oct 3, 2023

• fix for documenter 1.1 (JuliaMolSim#882)

  Show description for e119077
  epolack

  authored
  e119077

• Updating SCF doc (JuliaMolSim#886)

  Show description for 097a1ab
  

  epolack

  and

  mfherbst

  authored
  097a1ab

Commits on Sep 18, 2023

• Removing code branch for Julia < 1.7 (JuliaMolSim#883)

  epolack

  authored
  4aeaacc

Commits on Sep 12, 2023

• warning uses unexisting variable (JuliaMolSim#880)

  epolack

  authored
  5be1b81

Commits on Aug 8, 2023

• Fix Ewald routine early return (JuliaMolSim#869)

  epolack

  authored
  fa74cb7

Commits on Jun 21, 2023

• API change for Ewald and pairwise computations (JuliaMolSim#853)

  Show description for 24ee2bd
  epolack

  authored
  24ee2bd

Commits on Apr 3, 2023

• Less ambiguous SymOp doc (JuliaMolSim#840)

  Show description for 112c751
  

  epolack

  and

  LaurentVidal95

  authored
  112c751

Commits on Mar 15, 2023

• Fixing documentation links (JuliaMolSim#832)

  epolack

  authored
  8c1d518

Commits on Mar 13, 2023

• Fix fast test execution (JuliaMolSim#827)

  epolack

  authored
  7ba7f00

Commits on Feb 9, 2023

• Fixing some documentation layouts & duplicate (JuliaMolSim#815)

  Show description for b4fda47
  

  epolack

  and

  mfherbst

  authored
  b4fda47

Commits on Dec 15, 2022

• Bugfix for computations of δψ and supercells (JuliaMolSim#775)

  Show description for a8061f5
  

  epolack

  and

  mfherbst

  authored
  a8061f5

Commits on Dec 12, 2022

• Switch default scf solver to builtin Anderson (JuliaMolSim#791)

  Show description for fa61e5e
  

  epolack

  and

  mfherbst

  authored
  fa61e5e

Commits on Dec 5, 2022

• Correct PW parameterization comment (JuliaMolSim#795)

  epolack

  authored
  0cdcae7

Commits on Nov 21, 2022

• Specialisation for transfer along identical lattices (JuliaMolSim#783)

  Show description for 703e0d0
  

  epolack

  and

  mfherbst

  authored
  703e0d0

Commits on Nov 15, 2022

• Transfer phonon (JuliaMolSim#760)

  epolack

  authored
  d424c48

Commits on Nov 11, 2022

• Bugfix for UPF (JuliaMolSim#781)

  epolack

  authored
  d59776b

Commits on Nov 5, 2022

• Ewald with ForwardDiff and merge (JuliaMolSim#774)

  Show description for 81e3fae
  

  epolack

  and

  mfherbst

  authored
  81e3fae

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 26, 2022

• Computing density with occupation threshold (JuliaMolSim#772)

  epolack

  authored
  d6e7029

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