Skip to content
Snippets Groups Projects
  1. Oct 01, 2018
    • carlocamilloni's avatar
      flying gaussian in CHANGES · 9a290414
      carlocamilloni authored
      9a290414
    • Giovanni Bussi's avatar
      bf4c725b
    • SilvioPipolo's avatar
      piv regtest (#390) · 8854ae34
      SilvioPipolo authored
      * PIV metric coupled with PathCV and added input example for doxygen.
      
      * Line CRYST1 of a PDB file is read and box vectors, axis and angles are
      computed. Functions are added to get box parameters.
      
      * Added function getClosePairAtomNumber to get pairs in AtomNumber format
      for piv construction.
      
      * Added function set_r0 to set the R_0 value from piv class once the
      scaling factor has been defined.
      
      * piv module added
      
      * Added piv module regtests on distance and derivatives/virial
      
      * PIV.cpp Astyled
      
      * Files astyled using plumed astyle
      
      * solved Travis warnings on non-initialized member variables
      
      * Solved the R_0 issue without adding any new function in
      SwitchingFunction.cpp, but by substituting its value in the string read as
      in PIV.cpp.
      
      * Fixed format in reading box parmaters (CRYST1) in pdb.cpp
      
      * Changed the construction of the box vectors from length and angle
      parameters in pdb.cpp
      
      * fixed update_piv
      
      * Better timing part2
      
      * Fixed problems in Makefiles for regtests
      
      * Fixed details from a resolved conflict
      
      * Added Makefile for regtests
      
      * Deleted tmp directories in regtests
      
      * Revert "Deleted tmp directories in regtests"
      
      This reverts commit 1fd981329f510c4a6384586a2e4a8eea9dc63353.
      
      * Revert "Added Makefile for regtests"
      
      This reverts commit 552cb527d4bfbca5e061a158ee7a9863c5cecd33.
      
      * Reverted commit and Makefile added
      
      * using the "serial" path for distance tests. This fixes the MPI errors in
      regtests
      
      * Fixed problems in regtests with debug flags for compiler
      
      * PIV.cpp astyled
      8854ae34
    • Giovanni Bussi's avatar
      Allow code to be passed in error handler. · c942caed
      Giovanni Bussi authored
      Not used yet, but we can use it to throw different exception types.
      c942caed
  2. Sep 28, 2018
  3. 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
  4. 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
    • Giovanni Bussi's avatar
      Fix · 4f1f26ed
      Giovanni Bussi authored
      4f1f26ed
    • Giovanni Bussi's avatar
      fix doc · 782776c7
      Giovanni Bussi authored
      782776c7
    • 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
    • carlocamilloni's avatar
      Caliber: doc · 36b00005
      carlocamilloni authored
      36b00005
    • carlocamilloni's avatar
      Caliber: doc · 80727b62
      carlocamilloni authored
      80727b62
    • carlocamilloni's avatar
      Caliber: fix in docs · 792bbfbd
      carlocamilloni authored
      792bbfbd
  5. Sep 22, 2018
  6. Sep 21, 2018
  7. Sep 20, 2018
  8. Sep 16, 2018
Loading