For more detailed information about the changes see the history of the repository.
- 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
- 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
- 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
- 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)
- 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
- 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
- csg_fmatch: added support for known forces (--trj-force option)
- fixed head of votca.7 manpage
- 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)
- 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
- 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
- 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)
- 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
- using libtool to build shared libs\
- fixed a bug in error calculation of multi_g_rdf
- 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
- added version string to scripts
- fixed typo in calculation of version string
- added NOTICE and LICENSE to the dist tarball
- initial version