- Support for python 3
- New NPT integrator capable of flexible coupling schemes
- Triclinic unit cell support
- MPI domain decomposition
- Snapshot save/restore
- Autotune block sizes at run time
- Improve performance in small simulation boxes
- Improve performance with smaller numbers of particles per GPU
- Full double precision computations on the GPU (compile time option must be enabled, binary builds provided on the download page are single precision)
- Tabulated bond potential bond.table
- Tabulated angle potential angle.table
- Tabulated dihedral potental dihedral.table
- update.box_resize now accepts period=None to trigger an immediate update of the box without creating a periodic updater
- update.box_resize now replaces None arguments with the current box parameters
- init.create_random and init.create_random_polymers can now create random configurations in triclinc and 2D boxes
- init.create_empty can now create triclinic boxes
- particle, bond, angle, dihedral, and impropers types can now be named in init.create_empty
- system.replicate command replicates the simulation box
Download the new version from the HOOMD-blue web page
- Add missing entries to credits page
dist_checkoption to neighbor list. Can be used to force neighbor list builds at a specified frequency (useful in profiling runs with nvvp).
- Fix typos in ubuntu compile documentation
- Add missing header files to hoomd.h
- Add torque to the python particle data access API
- Support boost::filesystem API v3
- Expose name of executing gpu, n_cpu, hoomd version, git sha1, cuda version, and compiler version to python
- Fix a bug where multiple
npt_rigidintegrators didn't work correctly
- Fix missing pages in developer documentation
- Added pair.dpdlj which uses the DPD thermostat and the Lennard-Jones potential. In previous versions, this could be accomplished by using two pair commands but at the cost of reduced performance.
- Additional example scripts are now present in the documentation. The example scripts are cross-linked to the commands that are used in them.
- Most dump commands now accept the form: dump.ext(filename="filename.ext") which immediately writes out filename.ext.
- Added vis parameter to dump.xml which enables output options commonly used in files written for the purposes of visulization. dump.xml also now accepts parameters on the instantiation line. Combined with the previous feature, dump.xml(filename="file.xml", vis=True) is now a convenient short hand for what was previously
xml = dump.xml() xml.set_params(position = True, mass = True, diameter = True, \ type = True, bond = True, angle = True, \ dihedral = True, improper = True, charge = True) xml.write(filename="file.xml")
- Specify rigid bodies in XML input files
- Simulations that contain rigid body constraints applied to groups of particles in BDNVT, NVE, NVT, and NPT ensembles.
- Energy minimization of rigid bodies (integrate.mode_minimize_rigid_fire)
- Existing commands are now rigid-body aware
- NVT integration using the Berendsen thermostat (integrate.berendsen)
- Bonds, angles, dihedrals, and impropers can now be created and deleted with the python data access API.
- Attribution clauses added to the HOOMD-blue license
- The wrap option to dump.dcd has been changed to unwrap_full and its meaning inverted. dump.dcd now offers two options for unwrapping particles, unwrap_full fully unwraps particles into their box image and unwrap_rigid unwraps particles in rigid bodies so that bodies are not broken up across a box boundary.
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