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Plumed now fetches the masses from pw.x correctly (v2.9) #966
Commits on Mar 8, 2023
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Commits on Mar 9, 2023
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Commits on Mar 13, 2023
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Commits on Mar 14, 2023
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Commits on Mar 18, 2023
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Commits on Apr 22, 2023
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DRR: add output of zgrad for debugging and inspecting the spring forces
Also with some minor cleanups of the code and docs.
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Commits on Apr 24, 2023
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Commits on Apr 27, 2023
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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
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Commits on May 14, 2023
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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]>
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Commits on May 16, 2023
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Commits on May 21, 2023
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Commits on May 22, 2023
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Commits on May 23, 2023
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Commits on May 24, 2023
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Merge pull request plumed#945 from Iximiel/addingReusableWorkflows
added the reusable workflows
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Commits on May 25, 2023
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Gareth Aneurin Tribello committed
May 25, 2023 1Configuration menu - View commit details
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Commits on Jun 3, 2023
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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]>
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Commits on Jun 7, 2023
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Commits on Jun 8, 2023
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Commits on Jun 14, 2023
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Commits on Jun 16, 2023
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Commits on Jun 17, 2023
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Commits on Jun 18, 2023
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Commits on Jun 19, 2023
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Commits on Jun 21, 2023
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Merge pull request plumed#949 from Iximiel/warningToMklib
Proposal for mklib.sh modification
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Commits on Jun 23, 2023
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Commits on Jun 26, 2023
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Commits on Jun 28, 2023
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Commits on Jun 29, 2023
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Commits on Jul 5, 2023
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Commits on Jul 10, 2023
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Commits on Jul 11, 2023
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Merge pull request plumed#955 from Iximiel/ompNS
small changes in the openMP settings
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Commits on Jul 16, 2023
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added regtest for XDistances (plumed#964)
Co-authored-by: Mattia Utichi <[email protected]>
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Commits on Jul 25, 2023
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general parallel communicator for Shadow simulations
Massimiliano Bonomi committedJul 25, 2023 Configuration menu - View commit details
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Commits on Jul 26, 2023
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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
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Commits on Aug 2, 2023
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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
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Commits on Aug 3, 2023
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@maxbonomi you need to add an example otherwise the CI test fails. I temporarily add a placeholder
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