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mkrack

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Commits on Sep 22, 2023

• GCC 13.1.0 -> 13.2.0

  mkrack

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• CMake 3.26.3 -> 3.27.6

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  15eace7

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• Update arch files

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Commits on Sep 14, 2023

• Try an increase of NUM_THREADS: 64 -> 128

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• OpenBLAS 0.3.23 -> 0.3.24

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Commits on Sep 13, 2023

• PLUMED 2.8.2 -> 2.9.0

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Commits on Sep 8, 2023

• Add missing initialisations detected by the Intel compiler

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  113f45f

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• Fix conventions

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Commits on Sep 7, 2023

• Fix forces output with REFTRAJ

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Commits on Sep 5, 2023

• Suppress convention

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Commits on Aug 31, 2023

• Also log the reading of wfn restart files (cp2k#2960)

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Commits on Aug 30, 2023

• Fix target CPU for OpenBLAS build on AMD Zen

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  committed
  a647768

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• Find HDF5 in system paths and prefer static libs (cp2k#2954)

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Commits on Aug 28, 2023

• Add missing libraries

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  committed
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• Turn HDF5 library to a general dependency

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Commits on Aug 25, 2023

• Fix replication of Intel compiler flags

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Commits on Aug 24, 2023

• Make functional selection case insensitive

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Commits on Aug 23, 2023

• Fix for Intel compiler (suppress OpenMP for loop)

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  committed
  992aa92

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• Fix for Intel compiler (suppress OpenMP for loop)

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  committed
  73942e2

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• Fix some INTENT attributes, remove unused variables

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  committed
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Commits on Aug 22, 2023

• Switch to latest oneAPI HPC Toolkit version 2023.2.1

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• Move flag for the selected Intel compiler to compiler command

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  committed
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Commits on Aug 21, 2023

• Fix brackets (cp2k#2935)

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Commits on Aug 17, 2023

• Run checks for new python script

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  committed
  627b89b

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• Apply make pretty

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  committed
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• Extend docs for docker

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  committed
  331bfea

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• Update README.md

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• Add docker files for CP2K production containers

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Commits on Aug 16, 2023

• Avoid compiler warning

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Commits on Aug 15, 2023

• Adjust tolerances

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  229f47c

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Commits on Aug 14, 2023

• Fix typo

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Commits on Aug 11, 2023

• Fix convention: WRITE with hardcoded unit number

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• Use year range in copyright

  

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• Fix keyword list entries with underscores

  

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  a7dbf55

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• Fix typo in variable name

  

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