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Plumed now fetches the masses from pw.x correctly (v2.9) #966

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Commits on Mar 8, 2023

  1. version change

    GiovanniBussi committed Mar 8, 2023
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  2. readme

    carlocamilloni committed Mar 8, 2023
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  3. Merge branch 'v2.9'

    carlocamilloni committed Mar 8, 2023
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  4. removed patch for gmx2020

    this is included till plumed 2.9
    carlocamilloni committed Mar 8, 2023
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  5. changelog

    carlocamilloni committed Mar 8, 2023
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Commits on Mar 9, 2023

  1. Merge branch 'v2.9'

    GiovanniBussi committed Mar 9, 2023
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Commits on Mar 13, 2023

  1. Merge branch 'v2.9'

    GiovanniBussi committed Mar 13, 2023
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  2. Merge branch 'v2.8'

    GiovanniBussi committed Mar 13, 2023
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  3. Merge branch 'v2.9'

    GiovanniBussi committed Mar 13, 2023
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  4. Merge branch 'v2.9'

    GiovanniBussi committed Mar 13, 2023
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  5. Merge branch 'v2.9'

    GiovanniBussi committed Mar 13, 2023
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  6. Merge branch 'v2.9'

    GiovanniBussi committed Mar 13, 2023
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Commits on Mar 14, 2023

  1. Update README.md

    carlocamilloni authored Mar 14, 2023
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Commits on Mar 18, 2023

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  2. Merge branch 'v2.9'

    GiovanniBussi committed Mar 18, 2023
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Commits on Apr 22, 2023

  1. DRR: add output of zgrad for debugging and inspecting the spring forces

    Also with some minor cleanups of the code and docs.
    HanatoK committed Apr 22, 2023
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Commits on Apr 24, 2023

  1. Merge branch 'v2.9'

    GiovanniBussi committed Apr 24, 2023
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  3. Merge branch 'v2.9'

    GiovanniBussi committed Apr 24, 2023
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  4. Merge branch 'v2.9'

    GiovanniBussi committed Apr 24, 2023
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Commits on Apr 27, 2023

  1. Merge branch 'v2.9'

    carlocamilloni committed Apr 27, 2023
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  2. Merge branch 'v2.9'

    GiovanniBussi committed Apr 27, 2023
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  3. Merge branch 'v2.9'

    GiovanniBussi committed Apr 27, 2023
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  4. Added -fno-gnu-unique

    This option should solve once for all the problem with gnu unique symbols.
    I am not 100% this option will not introduce troubles linking other C++
    libraries, and thus I leave the possibility to remove it with
    ./configure --disable-no-gnu-unique
    
    However, problems are very unlikely considering that this is the
    same behavior of icpc and clang.
    
    See plumed#549
    GiovanniBussi committed Apr 27, 2023
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  5. Small cppcheck fix

    GiovanniBussi committed Apr 27, 2023
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Commits on May 14, 2023

  1. New warnings for METAD adn WALKERS_MPI (plumed#931)

    * Test with and without MPI
    
    * WALKERS_MPI now throws without MPI initializated
    
    * test and error message now are more clear
    
    * clearer comments in the tests
    
    * added the last newline to the new files
    
    * PlumedHasMPI is now a function
    
    * camelCased plumedHasMPI
    
    * style aligned
    
    * moved files
    
    * created compiledtest type
    
    * compiled tests now support align with the other tests
    
    * Moved the new test in the basic directory
    
    * now the new test is completely aligned with the old ones
    
    * removed compiled test
    
    * updated the reference
    
    ---------
    
    Co-authored-by: Daniele Rapetti <[email protected]>
    Iximiel and Iximiel authored May 14, 2023
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  2. Merge branch 'v2.9'

    carlocamilloni committed May 14, 2023
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Commits on May 16, 2023

  1. Merge branch 'v2.9'

    carlocamilloni committed May 16, 2023
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Commits on May 21, 2023

  1. Merge branch 'v2.9'

    GiovanniBussi committed May 21, 2023
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Commits on May 22, 2023

  1. Merge branch 'v2.9'

    GiovanniBussi committed May 22, 2023
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  2. Merge branch 'v2.9'

    GiovanniBussi committed May 22, 2023
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  3. fedora38 (gcc 13)

    Fix 95cc6eb / 6ac01e2
    also allows me to include this update that was still blocked.
    GiovanniBussi committed May 22, 2023
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Commits on May 23, 2023

  1. Merge branch 'v2.9'

    GiovanniBussi committed May 23, 2023
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  2. Merge branch 'v2.9'

    GiovanniBussi committed May 23, 2023
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  3. Merge branch 'v2.9'

    GiovanniBussi committed May 23, 2023
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Commits on May 24, 2023

  1. added the reusable workflows

    Iximiel committed May 24, 2023
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  2. Merge pull request plumed#945 from Iximiel/addingReusableWorkflows

    added the reusable workflows
    GiovanniBussi authored May 24, 2023
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Commits on May 25, 2023

  1. Merge branch 'v2.9'

    Gareth Aneurin Tribello committed May 25, 2023
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  2. Merge branch 'v2.9'

    GiovanniBussi committed May 25, 2023
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Commits on Jun 3, 2023

  1. Cleaning (?) headers (plumed#941)

    * removed the actionRegister shortcut from bias
    
    * removed the CLTollRegister shortcut from cltools (why that is in core and not in cltools?)
    
    * Again removed some shortcuts to actionRegister.h
    
    * removed the ActionRegister.h shorcuts
    
    * rectified the style changes due to clang-format
    
    * now compiles
    
    * updated the changelog for developers in the 2.10
    
    ---------
    
    Co-authored-by: Daniele Rapetti <[email protected]>
    Iximiel and Iximiel authored Jun 3, 2023
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Commits on Jun 7, 2023

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Commits on Jun 8, 2023

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  4. mklib refined with mktemp

    Iximiel committed Jun 8, 2023
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Commits on Jun 14, 2023

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Commits on Jun 16, 2023

  1. Merge branch 'v2.9'

    carlocamilloni committed Jun 16, 2023
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  2. Merge branch 'v2.9'

    GiovanniBussi committed Jun 16, 2023
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  3. Merge branch 'v2.9'

    GiovanniBussi committed Jun 16, 2023
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  4. Merge branch 'v2.9'

    GiovanniBussi committed Jun 16, 2023
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  5. Merge branch 'v2.9'

    carlocamilloni committed Jun 16, 2023
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Commits on Jun 17, 2023

  1. Update README.md

    carlocamilloni authored Jun 17, 2023
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  2. Merge branch 'v2.9'

    GiovanniBussi committed Jun 17, 2023
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Commits on Jun 18, 2023

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Commits on Jun 19, 2023

  1. Merge branch 'v2.9'

    GiovanniBussi committed Jun 19, 2023
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Commits on Jun 21, 2023

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  2. sed and mac problems

    Iximiel committed Jun 21, 2023
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  3. Merge pull request plumed#949 from Iximiel/warningToMklib

    Proposal for mklib.sh modification
    GiovanniBussi authored Jun 21, 2023
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Commits on Jun 23, 2023

  1. Merge branch 'v2.9'

    GiovanniBussi committed Jun 23, 2023
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Commits on Jun 26, 2023

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  2. small style refinements

    Iximiel committed Jun 26, 2023
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Commits on Jun 28, 2023

  1. Merge branch 'v2.9'

    carlocamilloni committed Jun 28, 2023
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Commits on Jun 29, 2023

  1. Merge branch 'v2.9'

    carlocamilloni committed Jun 29, 2023
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Commits on Jul 5, 2023

  1. Merge branch 'v2.9'

    carlocamilloni committed Jul 5, 2023
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  2. Merge branch 'v2.9'

    carlocamilloni committed Jul 5, 2023
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Commits on Jul 10, 2023

  1. commented getGoodNumThreads

    Iximiel committed Jul 10, 2023
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Commits on Jul 11, 2023

  1. Merge pull request plumed#955 from Iximiel/ompNS

    small changes in the openMP settings
    GiovanniBussi authored Jul 11, 2023
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Commits on Jul 16, 2023

  1. added regtest for XDistances (plumed#964)

    Co-authored-by: Mattia Utichi <[email protected]>
    mattu90 and Mattia Utichi authored Jul 16, 2023
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Commits on Jul 25, 2023

  1. general parallel communicator for Shadow simulations

    Massimiliano Bonomi committed Jul 25, 2023
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Commits on Jul 26, 2023

  1. patch updated to fix plumed#960 (plumed#961)

    * patch updated to fix plumed#960
    
    @GiovanniBussi the fix works but i do not know if it does
    what you need there
    
    * removed wrong files from patch
    
    * gromacs 2023.2
    
    hrex fix should be closer to previous behavior
    but likely still not functional
    carlocamilloni authored Jul 26, 2023
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  2. astyle

    carlocamilloni committed Jul 26, 2023
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Commits on Aug 2, 2023

  1. pw now should give the correct masses to plumed

    adding a comment to explain the new piece of code
    
    corrected F90 error and patched the wanted version of qe
    Iximiel committed Aug 2, 2023
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Commits on Aug 3, 2023

  1. Merge branch 'v2.9'

    GiovanniBussi committed Aug 3, 2023
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  2. Equivalent to plumed#969

    @Iximiel I removed unrelated changes
    GiovanniBussi committed Aug 3, 2023
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  3. Temporary fix

    @maxbonomi you need to add an example otherwise the CI test fails.
    
    I temporarily add a placeholder
    GiovanniBussi committed Aug 3, 2023
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