Changes made since 0.7.0 (to be released in 0.7.1)
This is a work in progress
Note: only major changes are listed here. See milestone:0.7.1 or the Timeline for a more exhaustive list.
User visible changes
New features
- Addition of FENE bond potential
Bug/fixes small enhancements
- Performance of the neighbor list has been increased significantly on the GPU
- Profile option added to the run() command
- Warnings are now correctly printed when negative coefficients are given to bond forces
- Simulations no longer fail on G200 cards
Developer visible changes
- Machine arch now added to package name correctly (r1166)
- Fixes for building documentation (#114)
- Numerous changes to the way BinnedNeighborListGPU works to boost performance (#117)
- Code changes to all GPU computations to implement an initial version of a multi-GPU capable HOOMD (#125)
- Added data structures for virial calculations to force computes. (#113)
Changes made since 0.6.0
Note: only major changes are listed here. See milestone:0.7 or the Timeline for a more exhaustive list.
- Stability and performance improvements.
- Cleaned up the hoomd_xml file format.
- Improved detection of errors in hoomd_xml files significantly.
- Users no longer need to manually specify HOOMD_ROOT, unless their installation is non-standard
- Particle charge can now be read in from a hoomd_xml file
- Consistency changes in the hoomd_xml file format: HOOMD 0.6.0 XML files are not compatible. No more compatibility breaking changes are planned after 0.7.0
- Enabled parallel builds in MSVC for faster compilation times on multicore systems
- Numerous small bug fixes
- New force compute for implementing walls
- Documentation updates
- Support for CUDA 2.0
- Bug fixed allowing simulations with no integrator
- Support for boost 1.35.0
- Cleaned up GPU code interface
- NVT integrator now uses tau (period) instead of Q (the mass of the extra degree of freedom).
- Added option to NVE integration to limit the distance a particle moves in a single time step
- Added code to dump system snapshots in the DCD file format
- Particle types can be named by strings
- A snapshot of the initial configuration can now be written in the .mol2 file format
- The default build settings now enable most of the optional features
- Separated the user and developer documentation
- Mixed polymer systems can now be generated inside HOOMD
- Support for CMake 2.6.0
- Wrote the user documentation
- GPU selection from the command line
- Implementation of the job scripting system
- GPU can now handle neighbor lists that overflow
- Energies are now calculated
- Added a logger for logging energies during a simulation run
- Code now actually compiles on Mac OS X
- Benchmark and demo scripts now use the new scripting system
- Consistent error message format that is more visible.
- Multiple types of bonds each with the own coefficients are now supported
- Added python scripts to convert from HOOMD's XML file format to LAMMPS input and dump files
- Fixed a bug where empty xml nodes in input files resulted in an error message
- Fixed a bug where HOOMD seg faulted when a particle left the simulation box
