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Commits on Apr 28, 2022

• Fix conventions

  oschuett

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• Fix HIP on CUDA build

  oschuett

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Commits on Apr 26, 2022

• Docker: Use system gcc except for test_openmpi-psmp

  oschuett

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• Remove arch file

  mkrack

  committed
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Commits on Apr 25, 2022

• Docker: Add workaround for HIP installer

  oschuett

  committed
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• Toolchain: Fix caching in install_elpa.sh

  oschuett

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• PW: Fix filename of gpu kernels

  oschuett

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• Build CUDA and HIP with -Wall -Wextra -Werror

  oschuett

  committed
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Commits on Apr 23, 2022

• Correct the description of whittaker_c0a (cp2k#2078)

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  zc62

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Commits on Apr 22, 2022

• SOS-MP2| Small bug fix + performance opt

  abussy

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Commits on Apr 19, 2022

• Updated section about OpenCL Devices (cp2k#2075)

  hfp

  authored
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• k-points for the GW self-energy (cp2k#2073)

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  JWilhelm

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Commits on Apr 16, 2022

• Generate ARCH-files with OpenCL enabled (cp2k#2065)

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  hfp

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Commits on Apr 15, 2022

• TDDFPT| fix HFX energy and forces

  abussy

  committed
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Commits on Apr 14, 2022

• Basis optimization refactoring (cp2k#2071)

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  juerghutter

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• Update arch files: PLUMED 2.7.2 -> 2.8.0

  mkrack

  committed
  6f2c231

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Commits on Apr 13, 2022

• Toolchain: Upgrade to Plumed 2.8.0

  oschuett

  committed
  c97a8d2

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• Stabilize Fist/regtest-plumed2/water.inp

  oschuett

  committed
  b5e7ecb

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• Refactoring of basis set optimization code (cp2k#2068)

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  juerghutter

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• c11 vs gnu11 drops certain definitions (CLOCK_REALTIME) and function prototypes (cp2k#2066)

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  hfp

  authored
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• Docker: Enable test_cp2k_dcd.py in ASE

  oschuett

  committed
  a1dac8c

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• Related to cp2k#2055: omit include path which can cause wrong MPI.mod with GNU Fortran (cp2k#2064)

  hfp

  authored
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Commits on Apr 8, 2022

• Fix MP2 io

  abussy

  committed
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Commits on Apr 6, 2022

• toolchain: support Intel MPI with GNU Compiler Collection (cp2k#2055)

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  hfp

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Commits on Apr 4, 2022

• Fixed directory path (cp2k#2052)

  hfp

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Commits on Apr 2, 2022

• Select legacy device

  mkrack

  committed
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• Toolchain: MPICH 3.3.2 -> 3.4.3

  mkrack

  committed
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Commits on Apr 1, 2022

• Remove support for libsmm as it was superseded by libxsmm

  oschuett

  committed
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• Toolchain: Remove deprecated libxsmm_generator (thanks zc62)

  oschuett

  committed
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• Toolchain: Fix typo in install_elpa.sh (thanks zc62)

  oschuett

  committed
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• Conventions: Suppress false warnings about uninitialized usage

  oschuett

  committed
  0c53677

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• Adjust tolerances of H2O-meta-combine.inp, CH_grad_admm_none.inp, and N2_t14.inp

  oschuett

  committed
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Commits on Mar 30, 2022

• Fix threshold (cp2k#2042)

  fstein93

  authored
  aa9c8d9

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• RI_HFX| correct small bug in batched contraction

  abussy

  committed
  a8f3eab

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• Fix coding conventions (cp2k#2040)

  fstein93

  authored
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