================= = ESPRESSO NEWS = ================= NOTEWORTHY CHANGES SINCE v2.2.0b ================================ User-visible changes -------------------- * The Lattice-Boltzmann implementation in ESPResSo has been significantly overhauled and it has been documented for the first time. * A CUDA implementation for NVIDIA GPUs of the Lattice-Boltzmann algorithm is included. * The Maggs algorithm (or Maxwell Equation Molecular Dynamics, MEMD) for computing electrostatic interactions has been included and documented. The algorithm is a fast and scalable alternative for P3M or other such algorithms. * The P3M algorithm for electrostatic and dipolar (magnetostatic) interactions has been extended. * Electrostatic P3M allows for non-cubic boxes. * The electrostatic P3M pressure tensor is computed correctly now. * Dipolar P3M has been parallelized (electrostatics P3M was parallelized already!) * The MDLC method (magnetic dipolar layer correction) has been parallelized. * The virtual sites feature has been significantly extended and documented. Virtual sites are particles that can interact with other particles but whose positions are not integrated via the normal integrator. Instead, the positions are determined by the positions of other, "real" particles. Virtual sites can either be set into the center of mass of a set of real particles (feature VIRTUAL_SITES_COM), or it can be set to an arbitrary location relative to another particle (VIRTUAL_SITES_RELATIVE). This allows to create rigid structures within ESPResSo. * The User's Guide has been significantly updated and extended. * Some constraints can now be made penetrable and reflecting. * "Espresso" is now the actual binary instead of a wrapper shell script that automatically calls MPI. This means that it is necessary to call "mpiexec" or "mpirun" youself to run ESPResSo in an MPI environment. * The directory where the scripts are installed is now compiled into the binary, i.e. it is not necessary anymore to set the environment variable ESPRESSO_SCRIPTS. Still, it will heed the environment variable if it is set. * The build system has been overhauled and simplified. * Running "make check" will run the testsuite with a single number of processors, which gives a significant speedup. "configure" will try to determine the available number of CPUs/cores. If it can't, it will use 1 by default. * MPI recognition has changed. The build system first needs to find out how to compile an MPI binary. If it doesn't find out automatically, you can help it by setting the variable MPICC or LDFLAGS correctly. Furthermore, it needs to know how to run an MPI binary. If "mpiexec" is available, everything is fine. If it is not, you can provide a script "mympiexec.sh" that behaves like mpiexec. * So far, when you built in the source directory, all files ended up in a subdirectory "obj.XXX", where XXX was some description of the processor you used. This non-standard behavior has been removed. Instead, the files are generated directly in the source directory when compiling there. If you want to compile several binaries from a single source directory, you can use build directories as described in the User's Guide. * A number of functions have been deprecated, as they are not maintained anymore. Plase do not use them in your code and replace them with appropriate alternatives if you use them in your code! The following functions are deprecated: checkpoint_*, polyBlock*, calcOb*, calcObs*, plot*, polyConf* * FFTW2 is no longer supported. Organizational changes ---------------------- * The home page of ESPReSso has been relocated to http://espressomd.org * The mailing list and source code repository have been moved to GNU Savannah. Furthermore, we have a bugtracker now. The development homepage is https://savannah.nongnu.org/projects/espressomd * The maintenance of ESPResSo has been relocated from Torsten Stühn from the Max-Planck-Institute for Polymer Research at Mainz to Olaf Lenz from the Institute for Computational Physics at Stuttgart University. * The old "ESPResSo license" was removed, as it was not really a license, but only contained additions that were either non-binding or already contained in the GPL. * The license was upgraded to GPLv3. * The package was adapted to GNU standards. RELEASE_NOTES was moved aside to old/RELEASE_NOTES, instead, we will have the files ChangeLog and NEWS. NEWS will contain a description of the most noteworthy changes since the last release. Changes visible for developers ------------------------------ * The source code repository has been moved from CVS to git, and it has moved to GNU Savannah (see above) and github. The main development code repository is https://github.com/espressomd/espresso * We have an automated build server (Jenkins) at http://espressomd.org/jenkins/ that automatically builds and checks the ESPResSo package whenever new code is pushed to the main development repository. Every night, a number of additional tests are performed * The .c/.h/.cu source files have been moved to the subdirectory src/. The Espresso binary is still placed in the top-level build directory. myconfig.h may be placed eitther in the src/ or top-level dirs. * The automatically generated files configure and Makefile.in are not part of the repository anymore. A developer can generate them using the command "bootstrap.sh", which requires the GNU autotools (autoconf and automake). * All functions that represent the interface to Tcl should follow the same naming conventions. These are described here: git log 3d4d6f31655a8d96e47c8f80e10f27f6b764f8df * Adding a new MPI function to communication.c has been significantly simplified. It is enough to add the function in the C file at a single location. ======================================================================== For older changes to ESPResSo, see ./old/RELEASE_NOTES. ======================================================================== Copyright (C) 2010,2011 The ESPResSo project Copying and distribution of this file, with or without modification, are permitted in any medium without royalty provided the copyright notice and this notice are preserved. This file is offered as-is, without any warranty.