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  1. Oct 08, 2018
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  6. Oct 01, 2018
    • Giovanni Bussi's avatar
      Merge branch 'v2.4' into v2.5 · 8138bd93
      Giovanni Bussi authored
      8138bd93
    • Giovanni Bussi's avatar
    • Giovanni Bussi's avatar
    • Giovanni Bussi's avatar
      Merge branch 'v2.4' into v2.5 · 2634b4c3
      Giovanni Bussi authored
      2634b4c3
    • Giovanni Bussi's avatar
      readme · e211b7bb
      Giovanni Bussi authored
      e211b7bb
    • 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
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