Setting up the tests #2
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Commits on Mar 21, 2023
Commits on Apr 2, 2023
Commits on Apr 5, 2023
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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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 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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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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V2.9 - add to OPES same MPI-related error messages of METAD (plumed#940)
* better doc * METAD-like MPI error
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Commits on May 18, 2023
Commits on May 22, 2023
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I think this remained from previous versions.
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Made plumed calls in regtests more robust
The executable called to inspect the configuration should always be called with the --no-mpi option. This solves the rockylinux problems reported here: plumed#933 (comment)
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# Conflicts: # regtest/scripts/run
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Commits on May 23, 2023
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Merge pull request plumed#943 from invemichele/expanded_overflow
make OPES_EXPANDED robust to overflow
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Merge pull request plumed#944 from invemichele/expanded_overflow
OPES ECV stable algorithm instead of long double
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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
Commits on May 25, 2023
Commits on May 29, 2023
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]>
Commits on Jun 8, 2023
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Merge pull request #3 from plumed/master
merging master in the cmake branch
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Commits on Jun 9, 2023
Commits on Jun 21, 2023
Commits on Jun 22, 2023
Commits on Jun 23, 2023
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Squashed commit of the following: commit 4914b6a0b1b4487a1d81b88d8b05be668e7339b1 Author: Daniele Rapetti <[email protected]> Date: Fri Jun 23 12:04:12 2023 +0200 applied to the modules the new declareModule commit 357813daf0f3d72b31c2bd3056f354bf5ebc5ca4 Author: Daniele Rapetti <[email protected]> Date: Fri Jun 23 11:44:25 2023 +0200 rationalization of module creation interface
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Commits on Aug 3, 2023
Commits on Aug 9, 2023
Commits on Aug 10, 2023
Commits on Aug 11, 2023
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Squashed commit of the following: commit 4846be1 Author: Daniele Rapetti <[email protected]> Date: Fri Aug 11 10:50:40 2023 +0200 more sane approach to config has commit d743cc3 Author: Daniele Rapetti <[email protected]> Date: Fri Aug 11 10:34:03 2023 +0200 more sane approach to config module commit bf34d60 Author: Daniele Rapetti <[email protected]> Date: Thu Aug 10 17:40:36 2023 +0200 now the new config works with python and mpiexec commit 2572b4f Author: Daniele Rapetti <[email protected]> Date: Thu Aug 10 16:51:14 2023 +0200 the new plumed config now shows the options commit 2a78af8 Author: Daniele Rapetti <[email protected]> Date: Thu Aug 10 12:52:53 2023 +0200 added the config cltool
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Commits on Aug 16, 2023
Commits on Aug 17, 2023
Commits on Aug 21, 2023
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now testa can be run as a standalone project
changed case in Plumed2 namespace now test can be run standalone
Commits on Aug 22, 2023
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set up a better installation process, a new mklib
and now plumed can be run without installing
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Commits on Aug 24, 2023
Commits on Aug 25, 2023
Commits on Aug 28, 2023
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Squashed commit of the following:
commit 695ec1c73a7bdd51b75f46e0c0f951e82c58056f Author: Daniele Rapetti <[email protected]> Date: Mon Aug 28 11:37:58 2023 +0200 added the main dirs for the tests commit 93cabc52cea99f7493a92c825440324a1104042a Author: Daniele Rapetti <[email protected]> Date: Mon Aug 28 10:47:58 2023 +0200 added all tests to the ctest interface
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Commits on Aug 29, 2023
Commits on Sep 5, 2023
Commits on Sep 6, 2023
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Changed vimsyntax.sh and CLManual to work also on the CI
* studying where the CI fails VII * set up the CI to work with this branch * Trying to correct vimsyntax.sh * Trying to correct vimsyntax.sh II * Trying to correct vimsyntax.sh II * removing verbosity from the failing CI steps * removing verbosity from the failing CI steps (forgot to commit the CI update) * Changing the order of the CI instruction --------- The manual has been changed to simplify the implementation of vimsyntax.sh Co-authored-by: Daniele Rapetti <[email protected]>
Commits on Sep 7, 2023
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All the test without the feature implemented in cmake work(#23)
* this should make rt32b work in the CI * removed readline from selector.sh * set up boost_serialization in the CI * now run_ctest can copy directories * now ctest copies the dir tree of the test dir * changed the argument of rt-merge-different-dirs to reflect the new test suite * check if updating the LD_PATH is necessary in the test CI * some relative paths to reflect the new test suite --------- Co-authored-by: Daniele Rapetti <[email protected]>
Commits on Sep 29, 2023
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Setting the CI as a matrix, plus restoring pytorch
* starting to add matrix to the CI * trying only release with and without mpi * trying only release with and without mpi II * Updating the matrix, limiting to 4 jobs for make * Updating the matrix, limiting to 4 jobs for makeII * Updating the matrix, limiting to 4 jobs for makeIII * trying to activate intel compiler * small change on the phylosofy of the "extras" * testing clang compiler * testing clang compiler * reverting * trying to solve a small spaghetti merge * now with pytorch and some qol in the CI * added a way to find pytorch * update the mini CI to run on all cmake branches * pytorch now will be installed in non-debug run * added a relaxed option for not found external libraries * removed a repetition in the CI * remving verbosity from wget * small changes to the rt for the LDpath and update to the fortran makes * reactivating the tests (with no fortran) * now pytorch test are not skipped * locally pytorch tests pass * some more cosmetics * deactivate pytorch for intel * Recover a mistake> torch found was not PARENT_SCOPED * removed noise from the CI yml --------- Co-authored-by: Daniele Rapetti <[email protected]> --------- Co-authored-by: Daniele Rapetti <[email protected]>
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Set up the cmake fortran compilaion (#26)
* starting to add the fortran compilation * set up few checks for the future * now the make test works * removed the skip condition from the "should fail tests" * adding some documentation to make things clearer --------- Co-authored-by: Daniele Rapetti <[email protected]>
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Build-only config works, Fortan works in the CI with gcc(#32)
* reactivating the fortran tests * vim dir now is prenset into the build-only configuration * regtest now use the right PLUMED_ROOT also in build-only * also scritpt and pathces dir are into the build-only configuration * also the include dir works now * BONUS: trying to cheat fortran in working in the CI * BONUS: trying to cheat fortran in working in the CI II * also bin behaves ok in build mode --------- Co-authored-by: Daniele Rapetti <[email protected]>
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