Plumed now fetches the masses from pw.x correctly (v2.9) #966
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this is included till plumed 2.9
Also with some minor cleanups of the code and docs.
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
* 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]>
Proposal for mklib.sh modification
small changes in the openMP settings
Co-authored-by: Mattia Utichi <[email protected]>
* 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
adding a comment to explain the new piece of code corrected F90 error and patched the wanted version of qe
@Iximiel I removed unrelated changes
@maxbonomi you need to add an example otherwise the CI test fails. I temporarily add a placeholder
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I wanted to trigger the CI, but I syncronized the branch with master |
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Description
The modifications from #962 but rebased on the v2.9, the modification passes the tests with qe7.0
Target release
I would like my code to appear in release 2.9
Type of contribution
Copyright
COPYRIGHTfile with the correct license information. Code should be released under an open source license. I also used the commandcd src && ./header.sh mymodulenamein order to make sure the headers of the module are correct.Tests