release-notes.txt

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Release notes for LIGGGHTS-INL, version 4.0.0 

 Andreas Aigner implemented a version of create_atoms that works with particletemplates. 
 Arno Mayrhofer fixed a bug reported by user tjleps that would use the wrong seed when using create_atom with the random keyword. 
 Arno Mayrhofer added the fix_modify keyword shift to the mesh module stress to shift meshes instantaneously. 
 Josef Kerbl added the quantity_max, temp_max keyword to limit temperature rises above the specified value 
 Josef Kerbl added a flag to prepare LIGGGHTS and CFDEMcoupling to communicate the particle types for type specific coarsegraining 
 Christoph Kloss fixed bug for bond insertion where insertion could be made outside of bounding box for insertion neighbor list 
 Alice Hager added function and output for the change of the angle of a 6dof object 
 Alice Hager added the region types cone and wedge for liggghts in workbench mode 
 Alice Hager added omega as input value for fix_modify for 6dof objects 
 Improvements to Makefile.auto added by Arno Mayrhofer to allow compilation with Intel compiler, allow compilation with VTK 9, add several debug outputs and error checks as well as a fix of a bug related to compilation with MPICH 
 Several memory leaks were fixed by Arno Mayrhofer 
 Arno Mayrhofer added the shape keyword to fix heat/gran/conduction to distinguish between circular and square contact areas 
 Arno Mayrhofer added the capability to write all warnings into a dedicated files so that the user can find identify them easily 
 Arno Mayrhofer set the compute_modify of the thermo_temp object as deprecated 
 Arno Mayrhofer fixed a severe bug in multisphere parallel communication 
 Arno Mayrhofer changed the requirements for fix multisphere/break trigger fixes, they now need to be specified before the multisphere/break fix 
 Arno Mayrhofer rewrote the parallelization of meshes and multispheres for increased code sanity and extensibility 
 Arno Mayrhofer rewrote the vtm dumps so that they now write in parallel by default. Additionally, all vtk style dumps now write in binary mode by default. Hint for users: It is strongly advisable to not use the *.vtk file ending but instead use the appropriate xml vtk file format (for dump custom/vtk this would be *.vtp or *.pvtp) 
 Arno Mayrhofer removed the old style whitelist generation with a minimal whitelist 
 Arno Mayrhofer improved the usability of several contact models and fixed an error in wall-particle interaction if the area_ratio keyword was used 
 Arno Mayrhofer changed the seeds requirements for random processes. It is now possible to use any number as seed. Internally, these numbers are mapped to large primes to avoid numerical artifacts 
 Arno Mayrhofer fixed a bug when reading binary STL files 
 Arno Mayrhofer added the capability for region block to have variable size 
 Arno Mayrhofer fixed a bug in the dump of mesh temperature 
 Arno Mayrhofer improved dump decomposition/vtk to show the number of particles per processors as well as the proc id 
 Arno Mayrhofer added the region keyword to compute/surface 
 Arno Mayrhofer added a feature to allow for energy conservation in wall-particle interactions 
 Arno Mayrhofer added the shift keyword to the fix_modify of the mesh module stress 
 Philippe Seil added a sign() function to the variable command 
 Philippe Seil added a warn_out_of_bounds flag to fix property/global lookup 
 Andreas Aigner implemented area correction for the heat transfer of superquadrics and convex particles. Both for particle-particle and particle-wall contact 
 Andreas Aigner implemented the possiblity to use fix_modify to change the temperature of walls. 
 Andreas Aigner updated the CMake build routine for Superquadrics and Convex. 
 Andreas Aigner implemented 'riggle' for prescribed particle motion 
 Andreas Aigner fixed the restart functionality of the particle counter 
 Andreas Aigner extended the functionality for the new create_particles command 
 Andreas Aigner implemented set_property_vector for insertion commands. 
 Andreas Aigner fixed several compiler warning 
 Andreas Aigner implemented parallel write of restart files for meshes and multispheres 
 Andreas Aigner implemented an automatic change of the default surface models for superquadrics and convex particles 
 Andreas Aigner rewrote the internal structure for compute pair/gran/local. This avoid expensive recalculation of per-contact informations and provides a new interface for future developments. 
 Andreas Aigner restructured the implementation for conductive heattransfer. This removed several code duplications and extended the area correction options for stl-meshes. 
 Andreas Aigner added a '-version' command line option 
 Christoph Kloss added a restriction of bond distance: contactDistanceFactor is now bounded to 10 for neighbor list efficiency 
 Christoph Kloss fixed a bug with triclinic boxes. Thanks to Francois Guillard (U Sydney for the note) 
 Josef Kerbl removed the integration part from the fix 
 Alexander Podlozhnyuk wrote a new integrator (fix nve/nonspherical) that can handle convex, concave, superquadric and multispheres in one fix style 
 Josef Kerbl and Alexander Podlozhnyuk rewrote the integrators for implicit CFDEMcoupling drag handling - now there is a new fix nve/cfd/cn/sphere 
 Josef Kerbl and Alexander Podlozhnyuk made code refactoring 
 Christoph Kloss added a keyword "fiber_insert" to fix insert/pack that eases fiber insertion in parallel 
 Josef Kerbl removed the CAddRhoFluid keyword and added support to read it from fix cfd/coupling/force