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  1. Jun 03, 2015
    • Giovanni Bussi's avatar
      Merge branch 'v2.1' · aca1fc6e
      Giovanni Bussi authored
      aca1fc6e
    • Giovanni Bussi's avatar
      -O0 is too slow on travis · 1cb17891
      Giovanni Bussi authored
      1cb17891
    • Giovanni Bussi's avatar
      Merge branch 'v2.1' · d60195df
      Giovanni Bussi authored
      Conflicts:
      	.travis.yml
      d60195df
    • Giovanni Bussi's avatar
      Added cppcheck to travis · 18ebb807
      Giovanni Bussi authored
      cppcheck is installed from its github when needed
      
      Notice that the travis test doing cppcheck also does a normal g++ check.
      I did to avoid too many if's in the travis script, but should be fixed perhaps
      so that the last travis test only does cppcheck
      
      I set this test as "allowed_failures", so that is just gives a warning now
      18ebb807
    • Giovanni Bussi's avatar
      Improved cppcheck script · 7d980700
      Giovanni Bussi authored
      I invoke cppcheck from an external script that makes the reporting better.
      
      In particular, I show "fatal" errors at the end, where "fatal" means
      all reported issues with the exclusion of "style" issues and issues
      in molfile sourcecode.
      7d980700
  2. May 26, 2015
  3. May 25, 2015
    • Davide Branduardi's avatar
      bug in 1d and multivariate · dd1de7b6
      Davide Branduardi authored
      removed condition that seemed to create very large support
      in sum hills calculation and resulting into a very large computational
      time. Credits to Carolyn Phillips from the mailing list.
      dd1de7b6
  4. May 21, 2015
  5. May 20, 2015
  6. May 19, 2015
  7. May 18, 2015
  8. May 17, 2015
    • Giovanni Bussi's avatar
      Simplified virial calculation in GHOST · 15dbc5c0
      Giovanni Bussi authored
      Similarly to what happens in Colvar class, I made
      also for ActionWithVirtualAtom a method setBoxDerivativesNoPbc
      that can be used to set the virial contribution when the Pbc have not
      been used in the calculation of derivatives.
      
      This should make the addition of new vatom actions easier
      15dbc5c0
    • Giovanni Bussi's avatar
      Simplified virial in some colvars · 191d8697
      Giovanni Bussi authored
      For DISTANCE, ANGLE, TORSION and PUCKERING,
      I implemented something similar to GYR, where atoms coordinates
      are first made whole, then the virial is computed assuming them whole.
      
      Notice that modified coordinates are the local ones, so that the
      change does not impact other actions.
      
      Moreover, this required fixing numerical errors in a couple of regtests
      191d8697
    • Giovanni Bussi's avatar
      Fixed changelog · eee77b7b
      Giovanni Bussi authored
      eee77b7b
    • Giovanni Bussi's avatar
      Cleanup doc · 3cbeed5e
      Giovanni Bussi authored
      Only add to the manual RESTART UPDATE_FROM and UPDATE_UNTIL
      in the actions for which this makes sense
      3cbeed5e
    • Giovanni Bussi's avatar
      Merge branch 'v2.1' · 48905cec
      Giovanni Bussi authored
      48905cec
    • Giovanni Bussi's avatar
      Removed static vars from lapack · a94b94b2
      Giovanni Bussi authored
      It seems the lapack routine I took from gromacs are not threadsafe.
      Indeed, routines slasq5 and dlasq5 contained static variables.
      I removed all of them and everything seems to still work correctly.
      This seems to solve the problem that @gtribello
      found in his no-buffer branch.
      a94b94b2
  9. May 14, 2015
  10. May 05, 2015
  11. May 04, 2015
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