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Commits on Sep 26, 2023

• KP-RI-HFX| Minor performance optimization

  abussy

  committed
  c94756d

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• HFX warning for KS sparsity (cp2k#3006)

  Show description for ec59616
  

  BelizSertcan

  and

  Beliz Sertcan

  authored
  ec59616

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Commits on Sep 25, 2023

• Add initializers to post_scf_bandstructure_types.F

  JWilhelm

  authored
  2bd8311

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Commits on Sep 22, 2023

• GCC 13.1.0 -> 13.2.0

  mkrack

  committed
  dfc5650

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• Warning message for shortcut and explicit XC functional usage (cp2k#3001)

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  BelizSertcan

  and

  Beliz Sertcan

  authored
  8e56853

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• CMake 3.26.3 -> 3.27.6

  mkrack

  committed
  15eace7

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• Update arch files

  mkrack

  committed
  37c1559

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Commits on Sep 20, 2023

• high-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC

  JWilhelm

  authored
  6a2264c

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Commits on Sep 19, 2023

• Docker: Make ASE test temp files available as artifacts

  oschuett

  committed
  6636911

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• RI-HFX for K-points (with gradients and ADMM)

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  abussy

  and

  dev-zero

  committed
  e26bbca

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Commits on Sep 15, 2023

• DBM: Fix support for zero sized blocks

  oschuett

  committed
  aacccca

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Commits on Sep 14, 2023

• Try an increase of NUM_THREADS: 64 -> 128

  mkrack

  committed
  00bd377

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• OpenBLAS 0.3.23 -> 0.3.24

  mkrack

  committed
  b6ff973

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Commits on Sep 13, 2023

• PLUMED 2.8.2 -> 2.9.0

  mkrack

  committed
  7e52d8f

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• Honor initial CMAKE_Fortran_FLAGS/FFLAGS

  

  opoplawski

  authored and

  oschuett

  committed
  b3b5e33

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• Fix initialization issue with GCC8 and GCC9.3 (cp2k#2988)

  fstein93

  authored
  92e6ae6

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Commits on Sep 11, 2023

• Docs: Add Github links

  oschuett

  committed
  0473348

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• Docs: Outline methods section

  oschuett

  committed
  1e16acf

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• Docs: Migrate howto:pao-ml from wiki

  oschuett

  committed
  40996b0

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• Manual: Add keyword deprecation notices

  oschuett

  committed
  8e1ea28

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• MD: Refactor REFTRAJ / EVAL_ENERGY_FORCES keyword

  oschuett

  committed
  96b3c5e

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Commits on Sep 8, 2023

• Add missing initialisations detected by the Intel compiler

  mkrack

  committed
  113f45f

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• Fix conventions

  mkrack

  committed
  a7e2fa4

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• Documentations update and user-friendly prints (cp2k#2976)

  glb96

  authored
  e72bf4c

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• Add tests for RTP and especially for VG implementation (cp2k#2977)

  glb96

  authored
  0770867

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• Fix TDDFPT restart (cp2k#2975)

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  fstein93

  authored
  c980ceb

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Commits on Sep 7, 2023

• Fix forces output with REFTRAJ

  mkrack

  committed
  e428996

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• Fix the error that the allocatable attribute globenv%gaussian_rng_stream is not allocated

  

  Tianxiang Wang

  authored and

  mkrack

  committed
  1f99e25

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• Workaround missing findloc function if GCC8 is used (cp2k#2972)

  fstein93

  authored
  de3ba62

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Commits on Sep 5, 2023

• Fix crash when using GW without calculating the spec

  

  miasb

  authored and

  mkrack

  committed
  3bcd6e6

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• Suppress convention

  mkrack

  committed
  a72b41a

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Commits on Sep 4, 2023

• Dashboard: Add README

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  oschuett

  committed
  185b7b6

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• Fix occ nbr

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  glb96

  authored and

  abussy

  committed
  1788578

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Commits on Sep 3, 2023

• Dashboard: Move weekly tests to the bottom

  oschuett

  committed
  b75a783

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• Darwin: libint2 requires -lstdc++ flag (cp2k#2966)

  fxcoudert

  authored
  de3948f

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