Commits · 6b19016deb3ef6357bb7b912e24d4d498f79fad0 · multiscale / lammps

Jul 12, 2017
- cmake: initial commit · 6b19016d
  Christoph Junghans authored 7 years ago
  
  6b19016d
Jul 06, 2017
- patch 6Jul17 · 43393799
  Steve Plimpton authored 7 years ago
  
  43393799
- Merge pull request #564 from lammps/fix-external · 87af3b1f
  sjplimp authored 7 years ago
  
  bugfix for fix msst
  87af3b1f
- whitespace cleanup · 04239712
  Axel Kohlmeyer authored 7 years ago
  
  04239712
- remove code without effect · 4ee7c6f5
  Axel Kohlmeyer authored 7 years ago
  
  4ee7c6f5
- correct comment for Fix::ev_setup() · 7f63c096
  Axel Kohlmeyer authored 7 years ago
  
  7f63c096
- fix bug reported by richard berger via... · a5234d7a
  Axel Kohlmeyer authored 7 years ago
  
  fix bug reported by richard berger via https://ci.lammps.org/job/lammps/job/master/job/regression/160/testReport/junit/examples/msst/msst/
  a5234d7a
Jul 05, 2017
- Merge pull request #562 from lammps/fix-external · be8360ac
  sjplimp authored 7 years ago
  
  additional fix external hooks for calling programs
  be8360ac
- make old_velocities allocation safer while retaining the test for nlocal · 4de9cec1
  Axel Kohlmeyer authored 7 years ago
  
  4de9cec1
- remove dead code · 09ad2934
  Axel Kohlmeyer authored 7 years ago
  
  09ad2934
- safer handling of processors w/o local atoms · e625e791
  Axel Kohlmeyer authored 7 years ago
  
  e625e791
- changes requested by @sjplimp · f1088a50
  Axel Kohlmeyer authored 7 years ago
  
  f1088a50
- additional fix external hooks for calling programs · ea4f16bd
  Steve Plimpton authored 7 years ago
  
  ea4f16bd
Jul 03, 2017
- Merge pull request #559 from lammps/fortran3 · d0a397d6
  sjplimp authored 7 years ago
  
  3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
  d0a397d6
- 3rd variant of Fortran wrapper for DFTB+ calling LAMMPS · f670dba3
  Steve Plimpton authored 7 years ago
  
  f670dba3
- Merge pull request #524 from martok/package-meamc · 6fc0a94e
  sjplimp authored 7 years ago
  
  Package USER-MEAMC
  6fc0a94e
- Merge pull request #558 from lammps/intel · 5c0c8bb4
  sjplimp authored 7 years ago
  
  memory allocation bugfix for USER-INTEL pppm from M Brown
  5c0c8bb4
- Merge pull request #544 from akohlmey/tip4p-triclinic · 9eeb97b0
  sjplimp authored 7 years ago
  
  Correct handling of triclinic box support in pppm/tip4p and pppm/tip4p/omp
  9eeb97b0
- add authors tag to pull request template · 9ca9b5e2
  Axel Kohlmeyer authored 7 years ago
  
  9ca9b5e2
- correct example inputs for recent changes to create_bonds command · db73eca2
  Axel Kohlmeyer authored 7 years ago
  
  db73eca2
- make USER-INTEL compilable again with gcc and without OpenMP active · 2d1941ed
  Axel Kohlmeyer authored 7 years ago
  
  2d1941ed
- memory allocation bugfix for USER-INTEL pppm from M Brown · e634c5a2
  Steve Plimpton authored 7 years ago
  
  e634c5a2
Jul 01, 2017
- remove some dead code and prune argument lists accordingly · 22f3db47
  Axel Kohlmeyer authored 7 years ago
  
  22f3db47
- remove unused variables · a1574fc0
  Axel Kohlmeyer authored 7 years ago
  
  a1574fc0
- avoid repeated computation of deltaik and deltajk, calls to pow() · d68fb1cb
  Axel Kohlmeyer authored 7 years ago
  
  d68fb1cb
- another speedup by folding dsij() into meam_force() · 060e3297
  Axel Kohlmeyer authored 7 years ago
  
  060e3297
Jun 30, 2017
- fold screen() function into getscreen() and avoid some repeated operations · a4a15f24
  Axel Kohlmeyer authored 7 years ago
  
  a4a15f24
- Merge pull request #557 from lammps/create-bonds · 883b7aaa
  sjplimp authored 7 years ago
  
  add single options to create_bonds command
  883b7aaa
- update or create example outputs for meam and meam/c · 1fff30af
  Axel Kohlmeyer authored 7 years ago
  
  1fff30af
- add backward compatibility item to pull request template · a490e04d
  Axel Kohlmeyer authored 7 years ago
  
  a490e04d
- spell-check new additions to create_bonds doc page · b445f8ea
  Axel Kohlmeyer authored 7 years ago
  
  b445f8ea
- Merge pull request #554 from jewettaij/master · b79044d4
  sjplimp authored 7 years ago
  
  Have extra/XXX/per/atom set by keyword to the read_data command
  b79044d4
- add single options to create_bonds command · 711afe50
  Steve Plimpton authored 7 years ago
  
  711afe50
- Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump · 3bf2c602
  sjplimp authored 7 years ago
  
  Update to USER-MANIFOLD gaussian bump
  3bf2c602
- Merge pull request #550 from stanmoore1/kokkos_leakfix · d5119b2d
  sjplimp authored 7 years ago
  
  Fix Memory Leak in Kokkos NeighList
  d5119b2d
- Merge pull request #547 from akohlmey/collected-bugfixes · b2b621a2
  sjplimp authored 7 years ago
  
  Collected small bugfixes and updates
  b2b621a2
- Merge pull request #545 from akohlmey/issue-and-pull-request-templates · b5250d11
  sjplimp authored 7 years ago
  
  Add folder .github containing administrative files for use with GitHub
  b5250d11
- performance improvement through moving inlinable functions to header file · 9dad95d1
  Axel Kohlmeyer authored 7 years ago
  
  9dad95d1
- update documentation for nb3/harmonic pair style according to e-mail to lammps-users · f6faad33
  Axel Kohlmeyer authored 7 years ago
  
  f6faad33
- Move stateless functions to separate module, improve style · 55487047
  Sebastian Hütter authored 7 years ago
  
  - use static/const - return instead of ptr-parameter, &ref if more than one return - replace macros from header with inline functions - remove useless/old comments
  55487047