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  1. Jun 03, 2019
  2. May 30, 2019
  3. May 27, 2019
  4. Apr 02, 2019
  5. Mar 19, 2019
  6. Dec 18, 2018
  7. Dec 17, 2018
  8. Nov 19, 2018
  9. Nov 18, 2018
  10. Nov 13, 2018
    • Giovanni Bussi's avatar
      Small consistency fix in wrapper · 164eb8d3
      Giovanni Bussi authored
      I changed Plumed::invalid() to Plumed::makeInvalid() and added a new function
      Plumed::makeValid(). These names are more inline with stdlib names
      (e.g. make_shared), though with our conventions for capitalization.
      
      Hopefully there's no code yet using this (beta) interface.
      
      In addition, I made it possible to use a macro to change the behavior
      of the default constructor to makeInvalid(). This might be
      useful in python wrappers to avoid opening the library twice
      (python objects always use the "nullary" - default - constructor first).
      164eb8d3
  11. Oct 15, 2018
  12. Oct 02, 2018
  13. Sep 27, 2018
    • Giovanni Bussi's avatar
      Allow remapping exceptions. · 38a4763a
      Giovanni Bussi authored
      When using the C++ interface, this change remaps exception within plumed
      to a class that inherits from std::runtime_error.
      This allows them to be catched also from an MD code linked to
      a different C++ library.
      
      I also removed some cpp options, I think it is better to enforce
      exceptions to be managed in this way.
      38a4763a
  14. Sep 25, 2018
    • Giovanni Bussi's avatar
      Fixed some fortran functions for consistency · 11536eaf
      Giovanni Bussi authored
      Returned argument should be last.
      11536eaf
    • Giovanni Bussi's avatar
      small fix · 32be5221
      Giovanni Bussi authored
      32be5221
    • Vojtech Spiwok's avatar
      Flying Gaussian (#388) · 6f5bb865
      Vojtech Spiwok authored
      * flying Gaussian added
      
      * Update MetaD.cpp
      
      Making plumedcheck happy
      
      * Update MetaD.cpp
      
      Making plumedcheck happy again
      
      * Update MetaD.cpp
      
      Making plumedcheck finally happy
      
      * regtest for flying Gaussian
      
      * Update MetaD.cpp
      
      Adding flying Gaussian with parallel tempering.
      
      * Update MetaD.cpp
      
      * Flying Gaussian with Parallel tempering
      
      * Added PT to FG
      
      * PT for FG
      
      * PT for FG
      
      * PT for FG
      
      * pokus
      
      * Making patch to know from plumed.dat
      
      * Make patch know from plumed.dat
      
      * Make patch know from plumed.dat
      
      * Make patch to know from plumed.dat
      
      * Update GREX.cpp
      
      * Update GREX.cpp
      
      * Update PlumedMain.h
      
      * Update GREX.cpp
      
      * Update GREX.cpp
      
      * Update GREX.cpp
      
      * Update repl_ex.cpp
      
      * PTFG
      
      * oprava
      
      * blbost
      
      * blbost2
      
      * flying gaussian with parallel tempering
      
      * PTFG
      
      * just Flying Gaussian without PT
      
      * just Flying Gaussian without PT 2
      6f5bb865
  15. Sep 21, 2018
  16. Sep 18, 2018
  17. Sep 16, 2018
  18. Sep 11, 2018
  19. Sep 10, 2018
  20. Sep 07, 2018
  21. Sep 02, 2018
  22. Aug 27, 2018
  23. Aug 02, 2018
    • Omar Valsson's avatar
      FaMetaD (#373) · 0e82e3d1
      Omar Valsson authored
      * copying and adapting the FaMetaD code from the old version, still need to be tested
      
      * forgot keywords
      
      * fixed a few things in the FaMetaD
      
      * improved parsing, error msg, and log printing
      
      * moved updating of pace to update()
      
      * astyle fix
      
      * made FaMetaD work with current acc cacluations
      
      * regtest for FaMetaD
      
      * added printout of reading in of acc value
      
      * fixed a newline error in acc printout
      
      * added manual info for FaMetaD
      
      * astyle fix
      
      * removed not needed values from colvar file in rt
      
      * fixed a problem with restarting of FaMetaD
      
      * added rt for restarting of FaMetaD
      
      * add notes to the manual on restarting and acc factor
      
      * fix for restart regtest for fametad
      
      * added warning if restarting and not reading in acc from file
      
      * astyle fixes
      
      * Added a check to make sure that combing FaMetaD and MPI mwalkers is not allowed
      
      * changed error call to be consistent
      0e82e3d1
  24. Jul 26, 2018
  25. Jul 12, 2018
  26. Jul 11, 2018
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