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@github-actions github-actions released this 03 Dec 13:10
· 14 commits to trunk-patch since this release
v5.0.0
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Fixed

  • Ensure that users set unique seeds on all partitions when performing Gibbs ensemble simulations (#1925)
  • Mesh potentials return only one volume or area when ignore_type == True (#1928)
  • Ensure correct methods are used by hoomd.mpcd.fill.VirtualParticleFiller for certain geometries, improving performance on the GPU in these cases (#1934).
  • Correctly apply HPMCIntegrator.external_potentials in hoomd.hpmc.update.MuVT (#1941).
  • Ensure GPU autotuners for MPCD methods are included in hoomd.Operations.is_tuning_complete and hoomd.Operations.tune_kernel_parameters through hoomd.mpcd.Integrator (#1951).
  • Read after write hazard in the GPU implementation of Dipole, ALJ, and all Patchy potentials in hoomd.md.pair.ansiso (#1944).
  • Read after write hazard in the GPU implementation of hoomd.md.mesh.conservation.Volume (#1953).
  • hoomd.hpmc.pair.Pair.energy now computes the correct energy when there are multiple pair potentials with different r_cut values (#1955).
  • Initializing large numbers (~100+ million) of MPCD particles with domain decomposition no longer causes a segmentation fault (#1897).

Added

  • mpcd.geometry.ConcentricCylinders (#1894).
  • kT parameter to all HPMC integrators. All HPMC-related operations respect the set kT (#1869).
  • P property of hoomd.hpmc.compute.SDF (#1869).
  • MPCD supports non-cubic collision cells, including both orthorhombic and triclinic cell shapes. The cell size is controlled by the number of cells along each lattice vector that defines the simulation box (#1950).

Changed

  • betaP is replaced by P in hoomd.hpmc.update.BoxMC (#1869)
  • hoomd.update.Clusters is now hoomd.update.GCA (#1926)
  • hoomd.hpmc.external.wall.WallPotential is now hoomd.hpmc.external.WallPotential and can be added to IntegratorHPMC.external_potentials (#1941)
  • hoomd.hpmc.external.field.Harmonic is now hoomd.hpmc.external.Harmonic and can be added to IntegratorHPMC.external_potentials (#1941).
  • Document one class per html page and show inherited members in class documentation (#1952).

Removed

  • _InternalCustomUpdater.update. (#1699).
  • _InternalCustomTuner.tune. (#1699).
  • _InternalCustomWriter.write. (#1699).
  • HDF5Log.write. (#1699).
  • hoomd.util.GPUNotAvailableError (#1708).
  • Snapshot.from_gsd_snapshot (#1888).
  • box1, box2, and variant arguments to hoomd.update.BoxResize (#1888).
  • hpmc.pair.user.CPPPotentialBase, hpmc.pair.user.CPPPotential, hpmc.pair.user.CPPPotentialUnion, and hpmc.integrate.HPMCIntegrator.pair_potential (#1888).
  • hoomd.hpmc.external.user.CPPExternalPotential (#1888).
  • Implicit depletants from HPMC. (#1931).
  • Device.num_cpu_threads. (#1932).
  • Device.gpu_ids and the single-process multi-GPU feature (#1936).
  • [c++] GlobalArray and GlobalVector (#1938).
  • IntegratorHPMC.external_potential (#1941).
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