All pull requests

Pull requests

• Bump compiler toolchains

  #5467·jngrad opened Nov 4, 2026Member·

  ·

• Use heFFTe's last pencil stage as P3M k-space boxes

  #5466·RudolfWeeber opened Nov 3, 2026Contributor·

  ·

• Parallelize the P3M mesh glue and align its thread partitions

  #5465·RudolfWeeber opened Nov 3, 2026Contributor·

  ·

• Improve p3m and skin tuning

  #5464·RudolfWeeber opened Nov 3, 2026Contributor·

  ·

• Perf/ghost comm

  #5463·RudolfWeeber opened Nov 3, 2026Contributor·

  ·

• Zero the per-thread force and charge replicas while reducing them

  #5462·RudolfWeeber opened Nov 3, 2026Contributor·

  ·

• Balance the red/black cell pairing at periodic boundaries

  #5461·RudolfWeeber opened Nov 3, 2026Contributor·

  ·

• WIP: Elc kokkos

  #5455·RudolfWeeber opened Oct 27, 2026Contributor·

  ·

• WIP: Voxelized porous geometry as shape

  #5454·RudolfWeeber opened Oct 26, 2026Contributor·

  ·

• Allow free rotation of virtual sites, expose default propagation

  #5429·RudolfWeeber opened Sep 16, 2026Contributor·

  ·

  · ESPResSo 5.1
  1

• Fix Propagation enum printing as raw int

  #5428·RudolfWeeber opened Sep 16, 2026Contributor·

  ·

  · ESPResSo 5.0.2
  2

• A non-singular implementation for dihedral potential (Fixes #5401)

  #5425·1234somesh opened Sep 7, 2026Contributor·

  ·
  1

• Storeing bond list on all particles

  #5423·hidekb opened Sep 4, 2026Contributor·

  ·
  1

• 5.0.2rc

  #5414·jngrad opened Aug 10, 2026Member·

  ·

• Add Gay-Berne interaction with tunable radial width

  #5396·abhispace27 opened Jul 10, 2026·

  ·

• Built new custom gaussian potential which is anisotropic

  #5395·abhispace27 opened Jul 9, 2026·

  ·
  2

• WIP: particel storage using Kokkos views

  #5393·RudolfWeeber opened Jul 6, 2026Contributor·

  ·

  · ESPResSo 5.2

• Integrate Exscalicos

  New Feature
  #5392·rhalver opened Jul 6, 2026·

  ·

  · ESPResSo 5.2
  2

  

• shapes: fix SimplePore side-sign at lower pore mouth (bug-sweep #13)

  #5387·RudolfWeeber opened Jun 16, 2026Contributor·

  ·

  · ESPResSo 5.0.2

• core/immersed_boundary: fix Tribend concave reference angle (bug-sweep #5)

  #5385·RudolfWeeber opened Jun 16, 2026Contributor·

  ·

  · ESPResSo 5.0.2
  1

• walberla: fix LB VTK writers exporting last block's data on multi-block ranks (bug-sweep #14)

  #5381·RudolfWeeber opened Jun 16, 2026Contributor·

  ·

  · ESPResSo 5.0.2
  1

• galilei: fix out-of-bounds access for duplicate ComFixed types (bug-sweep #27)

  #5361·RudolfWeeber opened Jun 16, 2026Contributor·

  ·

  · ESPResSo 5.0.2
  1

• core: guard null central particle in bond breakage angle branch (bug-sweep #26)

  #5360·RudolfWeeber opened Jun 16, 2026Contributor·

  ·

  · ESPResSo 5.0.2
  1

• observables: reject nonexistent particle ids (bug-sweep #23)

  #5357·RudolfWeeber opened Jun 16, 2026Contributor·

  ·

  · ESPResSo 5.0.2

• integrators: register NpT barostat as a readable parameter (bug-sweep #8)

  #5351·RudolfWeeber opened Jun 13, 2026Contributor·

  ·

  · ESPResSo 5.0.2