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12724 Commits

Author SHA1 Message Date
Axel Kohlmeyer fa3c7727e1 contributing guidelines, issue and pull request template are now feature complete 
This is still a draft and in need of editing, proofreading and testing for formatting.
 2017-06-27 00:17:37 -04:00
Stan Moore 9fec8a0470 Remove clean_copy function from pair_vashishta_kokkos 2017-06-26 10:56:03 -06:00
Stan Moore b889776557 Fixing memory leak in Kokkos neighborlist 2017-06-26 10:51:26 -06:00
Sebastian Hütter 8fca667e4b Change indexing of remaining variables and locals 
- Voigt index tables
- local variables
- remove shims from header
 2017-06-26 18:09:11 +02:00
Axel Kohlmeyer f7077d9672 Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collected-bugfixes 2017-06-26 11:27:31 -04:00
Axel Kohlmeyer f89a7266bf make USER-INTEL compilable again with gcc and without OpenMP active 2017-06-25 23:57:42 -04:00
Stefan Paquay 1257955662 Merge branch 'master' of https://www.github.com/lammps/lammps 2017-06-23 19:31:43 -04:00
Steve Plimpton 1370385c8c patch 23Jun17 2017-06-23 17:10:59 -06:00
sjplimp 2240c3d7d3 Merge pull request #548 from lammps/doc-update 
doc page clarifications for CHARMM energy and dipole pre-factors
 2017-06-23 16:48:37 -06:00
Steve Plimpton 4fcbd58d5a doc page clarifications for CHARMM energy and dipole pre-factors 2017-06-23 15:54:14 -06:00
Axel Kohlmeyer c2c6dc1458 remove spurious comment line 2017-06-23 16:24:37 -04:00
Axel Kohlmeyer 18983c307e fix qeq/reax/omp bugfix from metin 2017-06-23 16:24:00 -04:00
sjplimp 25a5d12af3 Merge pull request #541 from lammps/charmm 
use CHARMM energy conversion factor with new CHARMM pair styles
 2017-06-23 09:10:04 -06:00
Axel Kohlmeyer 05fbf93455 skip deleting internal data before setup has been run 2017-06-23 10:37:00 -04:00
Axel Kohlmeyer 73b948dcfc pppm must be fully reinitialized after switching to triclinic box to avoid memory corruption 2017-06-23 10:01:45 -04:00
Axel Kohlmeyer 374eef2b17 add first draft of issue template 2017-06-23 01:13:10 -04:00
Axel Kohlmeyer dc7243838b first draft of a contributor's guide file 2017-06-23 00:54:20 -04:00
Axel Kohlmeyer 57d5cfede3 add first draft of a pull request template 2017-06-22 23:07:09 -04:00
Axel Kohlmeyer feb500b526 reword the kspace_modify fftbench keyword docs to reflect the current state (i.e. off by default) of code 2017-06-22 19:17:41 -04:00
Axel Kohlmeyer a714b57741 make neighbor list reset message for minimization more explicit 2017-06-22 19:07:57 -04:00
Axel Kohlmeyer c5430b0a26 print info messages when changing qqr2e constant in fully CHARMM compatible pair styles 2017-06-22 18:41:44 -04:00
Stefan Paquay c081d383d1 Merge branch 'master' of https://www.github.com/lammps/lammps 2017-06-22 18:37:37 -04:00
Axel Kohlmeyer f8364342c2 port corrected triclinic handling from pppm/tip4p to pppm/tip4p/omp 2017-06-22 18:12:28 -04:00
Axel Kohlmeyer 488d1b7a79 correct find_M() function in pppm/tip4p to properly account for ghost atoms not being in lamda space with triclinic cells 2017-06-22 17:36:18 -04:00
Sebastian Hütter dadd1c8b4d Remove neigh_f2c/c2f, related cleanup 
- neighbour lists now use C indexing
- removed many arr*v() macros
- removed some unneccessary pointers
- minor reformatting
 2017-06-22 19:02:14 +02:00
Steve Plimpton 60c3f3d64c use CHARMM energy conversion factor with new CHARMM pair styles 2017-06-22 09:15:15 -06:00
sjplimp 7a4a569859 Merge pull request #540 from lammps/neighrespa 
fix issue with rRESPA inner/middle neighbor lists
 2017-06-22 07:54:12 -06:00
sjplimp 4fc3f4f7e5 Merge pull request #538 from akohlmey/collected-small-changes 
Collected small changes and bugfixes
 2017-06-22 07:52:21 -06:00
Sebastian Hütter f092da80a9 Fix some shadowing warnings 2017-06-22 13:28:12 +02:00
Axel Kohlmeyer b0ddabbcde update examples for fix filter/corotate to comply with new CHARMM restrictions 2017-06-22 00:19:21 -04:00
Axel Kohlmeyer b9029ada77 fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p 2017-06-22 00:07:59 -04:00
Axel Kohlmeyer de3157f720 document new restrictions to CHARMM compatible dihedral styles 2017-06-21 19:31:40 -04:00
Axel Kohlmeyer 0c6a751751 may check for 1-4 scaling factors in CHARMM dihedral styles only when "weightflag" is set, since they may be used with amber 2017-06-21 19:29:31 -04:00
Axel Kohlmeyer 612b44a895 enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw 2017-06-21 19:15:52 -04:00
Axel Kohlmeyer 684b7334a5 enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair 2017-06-21 19:08:02 -04:00
Steve Plimpton 1fc2eb1e3e fix issue with rRESPA inner/middle neighbor lists 2017-06-21 15:12:51 -06:00
sjplimp e69ef56f10 Merge pull request #539 from lammps/neighsize 
insure compute pair/property local will use a copy of granular neighbor list
 2017-06-21 15:03:12 -06:00
Steve Plimpton 7dc380b113 insure compute pair/property local will use a copy of granular neigh list 2017-06-21 12:44:35 -06:00
Stefan Paquay f47aaa5f3c Merge branch 'master' of https://www.github.com/lammps/lammps 2017-06-21 14:11:12 -04:00
Axel Kohlmeyer 5e165e6782 fix array bounds issue due to typo. spotted by GCC. 2017-06-21 13:33:26 -04:00
Sebastian Hütter 02625b2855 fix typos introduced in original translation: results are correct again 2017-06-21 18:54:21 +02:00
Axel Kohlmeyer 1a77135ed6 whitespace cleanup in docs 2017-06-21 09:38:10 -04:00
Axel Kohlmeyer f45c7e1fb0 update fix ti/spring docs to reflect it is part of USER-MISC 2017-06-21 09:36:30 -04:00
Axel Kohlmeyer 0cfe8980d4 dead code removal 2017-06-20 22:07:40 -04:00
Axel Kohlmeyer 2988508cee correct indexing bug in pair style lj/long/tip4p/long 2017-06-20 17:53:45 -04:00
Axel Kohlmeyer 15c596153a remove dead code 2017-06-20 17:38:28 -04:00
Axel Kohlmeyer e13c94ed4f fix uninitialized variable bug spotted by coverity scan 2017-06-20 17:25:01 -04:00
Axel Kohlmeyer 812f1a8fab remove local variables shadowing global ones in BondsOMP() 2017-06-20 17:20:57 -04:00
Axel Kohlmeyer 218bc92c82 make pre-processor defines for using libc's qsort() consistent 2017-06-20 17:13:42 -04:00
Axel Kohlmeyer ffa906de6f add C++ format identifiers to .h files 2017-06-20 16:18:34 -04:00