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For more detailed information about the changes see the history of the repository.

Version 1.5-dev

  • dropped support for gmx-5.0

Version 1.4.1 (released 02.09.17)

  • fix pkg-config files
  • fix build with gmx-2017
  • added CSG_MDRUN_OPTS to run_gromacs.sh
  • table_to_tab.pl: fix forces for LAMMPS
  • csg_inverse: warn users of bug #179
  • run_gromacs.sh: check nstxout-compressed
  • tools: fix parallel build with mkl

Version 1.4 SuperKurt (released 29.10.16)

  • added cibi tutorial and manual section
  • install mkl headers if mkl is enabled
  • updated copyright
  • xmltopologyparser: tokenize on \n and \t as well (#195)
  • tools: added support for boost-1.62

Version 1.4_rc1 (released 26.09.16)

  • switch to c++-11
  • dihedral support in csg_fmatch
  • support for tabulated bond in >=gmx-5
  • added full featured XMLTopologyReader
  • added regularization for IMC
  • changed neighborlist from std::list to std::vector
  • added cibi method
  • tools: added support for mkl as gsl replacement
  • lots of reader bug fixes
  • dropped support for gromacs-4 and clean up
  • dropped multi_g_rdf script
  • dropped thermforce iteration method
  • moved h5md reader to hdf5 without c++ api

Version 1.3.1 (released 19.08.16)

  • histogram: use floor() on bin value
  • calculator: fixed namespace
  • VOTCARC: added shebang
  • fixed gromacs detection with >=cmake-3.4

Version 1.3 SuperUzma (released 15.01.16)

  • re-implemented csg_boltzmann --excl
  • added support for upcoming gromacs 2016

Version 1.3_rc1 (released 23.09.15)

  • added new iterative methods: relative entropy, simplex optimization
  • added support for using hoomd-blue, lammps, ESPResSo, ESPResSo++ and dl_poly for iterative methods
  • added pre-simulation feature for GROMACS (e.g. for minimization)
  • added rudimentary support for IBI with bonded interaction
  • made pdb reader work with libgmx
  • added support for h5md, dl_ploy file format
  • added support for numpy in IMC
  • cmake: added BUILD_MANPAGES option, git support minor fixes
  • cmake: dropped internal boost replacement
  • many many many small bug fixes and improvements

Version 1.2.4 (released 31.08.14)

  • support for Gromacs 5.0
  • support for Boost 1.53
  • fixed use of nawk instead of gawk under MacOs
  • fixed python shebang
  • fixed linking issue under Fedora
  • fixed thermforce calculation for xsplit case

Version 1.2.3 (released 14.08.12)

  • improved AIX support
  • fixed install on 64-bit linux systems
  • fixed a bug in histogram class
  • fixed rdf calculation for r_min > 0 (histogram bug)
  • updated documentation

Version 1.2.2 (released 10.01.12)

  • added numpy solver for IMC
  • cmake: updated FindGROMACS.cmake
  • fixed coredump in csg_property (issue 114)
  • fixed namespace in Fedora
  • fixed problem with newlines in csg_property
  • cmake: allow static fftw and gsl
  • added dummy c function for cmake
  • fixed conflicting type headers (real was defined)

Version 1.2.1 (released 25.08.11)

  • csg_inverse: improve initial guess of the potential
  • csg_inverse: fixes for min!=0
  • table_extrapolate.pl: fixed flags and first point
  • fixed tf iteration for multiple components
  • fixed round-off error in grid search and csg_calc
  • csg_inverse: typo fixed and additional checks
  • fixed soname of libs
  • improved cmake checks and error messages
  • fixed pkg-config file

Version 1.2 SuperDoris (released 17.06.11)

  • changed buildsystem to cmake
  • added thermforce iteration method
  • added csg_density
  • a lot of framework clean up
  • added type selector name:*
  • allow long and restart of simulations
  • added database class through sqlite3

Version 1.1.2 (released 04.04.11)

  • csg_fmatch: added support for known forces (--trj-force option)
  • fixed head of votca.7 manpage

Version 1.1.1 (released 01.03.11)

  • fixed csg_inverse --clean
  • make postupdate pressure work again
  • fixed bug when reading exclusions from tpr
  • end with error in csg_stat if bead type does not exist (issue 77)

Version 1.1 SuperAnn (released 18.02.11)

  • added support for gromacs 5.0
  • csg_dump: can dump exclusion
  • added boundarycondition class
  • added man pages, man7 and man1 for all bins
  • csg_inverse: renamed ibm to ibi
  • csg_inverse: many internal improvements
  • csg_stat: added thread support, read exclusions from tpr file, uses grid search by default
  • csg_inverse: added convergence check, postadd plot, better logging and weaker die
  • csg_resample: added boundary conditions option and akima spline support
  • csg_stat or csg_fmatch give an error if trj not given (issue 29)
  • csg_get_interaction_property knows about defaults
  • fixed segfault in mapping (Fixes issue 27)
  • fixed bug in gromacs writer (frame.bX = true)
  • fixed segfault in gromacs writer (issue 54)
  • added thread class
  • added spline class, with akima spline, linear spline
  • random.cc: avoid calling of exit()
  • added lexical cast class

Version 1.0.1 (released 01.12.10)

  • fixed custom md programs in sim scripts (issue 1)
  • completion file is back from tools
  • issue #21: fixed strange kink when pot.in was provided
  • added --disable-rc-files to configure
  • csg_call/csg_inverse: added installdir as failback for CSGSHARE
  • fixed a bug in VOTCARC.csh for empty LD_LIBRARY_PATH
  • completion file has moved back to csg
  • added --disable-rc-files to configure
  • updated bundled libtool to 2.2.10

Version 1.0 (released 30.09.10)

  • added postupdate script for scaling the update
  • added options to perform analysis without giving a mapping file (--no-map). No need for dummy mapping file in IMC and csg_stat anymore.
  • allow comments in tables
  • fixed bug in pressure correction when p is negative
  • added support for gromacs devel version
  • fixed a bug when compiling with gcc-4.4
  • fixed a bug that pot.cur was change at every step
  • added application class for easy implementation of analysis programs
  • fixed bug if initial potential was given and not used
  • restart points in iterative procedure are not anymore deleted after step finished
  • preliminary reader for ESPResSo Blockfiles and ESPResSo as Simulation program for csg_inverse
  • preliminary reader for LAMMPS dump files (very limited features)
  • allow compling without gromacs
  • a lot new xml optionsfull support for gromacs 4.5
  • added libvotca_expat to allow compiling without expat
  • allow comments in tables
  • added application class to create standardized applications
  • all boost dependecy are now in tools
  • fixes in table format, flags is always last row now
  • allow compling without fftw (needed for csg_boltzmann only)
  • allow compling without gsl (needed for csg_resample and csg_fmatch)

Version 1.0_rc5 (released 16.03.10)

  • fixed --first-frame option (--first-frame 1 before started at second frame)
  • fixed compatibility issue when using gromacs development version
  • updated configure, see --help
  • added multi_g_density
  • CSGRC is replaced by VOTCARC of votca_tools
  • using libexpat instead of libxml2
  • added libvotca_boost to allow compiling without boost
  • using pkg-config to detect package flags
  • compiles under AIX with xlC
  • added VOTCARC to initialize all votca parts
  • updated configure, see --help

Version 1.0_rc4 (released 08.02.10)

  • using libtool to build shared libs\
  • fixed a bug in error calculation of multi_g_rdf

Version 1.0_rc3 (released 29.01.10)

  • added option --wall-time to csg_inverse if run on a queueing system
  • added option for IBI to run in parallel
  • multi_g_rdf, a multiplexed version of g_rdf was added
  • added some options to csg_call
  • csg_resample now also calc derivatives
  • fixed a bug in reading stuff from mpd file
  • corrected bug in tokenizer
  • fixed a bug in calculation of version string
  • some fixes concerning autotools

Version 1.0_rc2 (released 16.12.09)

  • added version string to scripts
  • fixed typo in calculation of version string
  • added NOTICE and LICENSE to the dist tarball

Version 1.0_rc1 (released 11.12.09)

  • initial version