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131 Commits

Author SHA1 Message Date
Andrew Schultz 87e6fda820 Merge remote-tracking branch 'upstream/master' 2019-06-19 18:52:47 -04:00
Andrew Schultz 622cfd5718 Add single2nd_enable flag for Pair 2019-06-14 14:12:09 -04:00
Andrew Schultz db3de8a31b rename Pair::single to single2nd 2019-06-14 13:48:31 -04:00
Andrew Schultz 8858846e39 Unbreak pair.h 2019-06-10 17:13:16 -04:00
julient31 a696b26301 Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin 
Conflicts:
	src/SPIN/pair_spin_exchange.cpp
	src/atom.cpp
	src/pair.cpp
 2019-04-19 15:02:25 -06:00
Andrew Schultz 26c40a262d Merge remote-tracking branch 'upstream/master' 2019-03-29 11:46:28 -04:00
Axel Kohlmeyer 2fa6e913ef
Merge branch 'master' into gran_mods 2019-03-28 11:46:44 -04:00
Steve Plimpton 5210c4c3a4 cosmetic reformatting of new GRANULAR files 2019-03-27 16:58:14 -06:00
Andrew Schultz de893c8cdd Merge remote-tracking branch 'upstream/master' 
Conflicts:
	doc/src/compute.txt
 2019-03-27 10:05:04 -04:00
Axel Kohlmeyer b2a7205abe
re-order ev_init() and ev_setup() so that 'init' comes before 'setup' as requested by @sjplimp 2019-03-25 11:31:23 -04:00
Sebastian Hütter 06a57dd659 use ev_unset for all pair styles 2019-03-13 17:49:16 +01:00
Dan Stefan Bolintineanu 29dcdec875 Separated templated pair granular from pair granular/multi 2019-01-10 16:53:50 -07:00
Axel Kohlmeyer b34dac41c2 port documentation spelling fixes to comments or strings in source code. 2018-11-19 16:15:24 -05:00
Andrew Schultz 3367a408b2 Add single2 method to Pair that can compute and return the Hessian matrix 2018-11-08 12:03:24 -05:00
Michael Brown c37deebffa Adding full hybrid support to USER-INTEL package and fixing bug with EAM parameter initialization. 2018-10-11 05:12:00 -07:00
julient31 cf1d421e10 Commit JT 082318 
- corrected memory errors in pppm_dipole and pppm_dipole_spin
- created fm_long in atom_vec_spin
- fm_long added to fm in initial_integrate (in ComputeInteractionsSpin)
 2018-08-23 15:18:30 -06:00
julient31 5e287033f7 Commit1 JT 081618 
- converted pppm_spin for long range spin-spin interactions
- modified kspace, pair,and pair_hybrid to add spinflag
 2018-08-16 10:13:18 -06:00
Axel Kohlmeyer cf3095e938 document restartinfo bug message, add check to Pair::write_restart as well 2018-05-31 19:02:03 -04:00
Axel Kohlmeyer 6226ec8831 import enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER} from pair.h 2018-05-10 01:32:57 -04:00
Steven J. Plimpton 5221ac2d55 add placeholders to include files for error messges 2018-04-03 17:48:31 -06:00
Axel Kohlmeyer 5cdc6097f4 abort with an error when a pair style incorrectly advertises a restart ability 2018-03-19 18:25:18 -04:00
Axel Kohlmeyer ee862d8bf5 replace leading tabs 2018-03-16 12:34:33 -04:00
Stan Moore 31f2ca1e4c Use multiple inheritance to remove accelerator_kokkos.h out of pair.h 2017-12-01 09:51:40 -07:00
Steve Plimpton 0966e14e73 more changes to rRESPA neighbor lists 2017-10-17 17:33:01 -06:00
Stan Moore da0dcbe0bb Updating to master 2017-06-19 10:56:24 -06:00
Axel Kohlmeyer 31a734b03d sbmask function should be flagged as const indicating no side effects 2017-06-07 17:10:33 -04:00
Stan Moore 2cf83d9fca Updating from master to 19May17 2017-05-25 11:21:10 -06:00
Axel Kohlmeyer f0681f7e12 add support for USER-TALLY to pair styles hybrid and hybrid/overlay 2017-04-20 14:42:01 -04:00
Stan Moore 0ce5dc0234 Merge remote branch 'stanmoore1/ev_setup_kk' into USER-DPD_kokkos_ev_setup_bugfix 2017-03-08 13:05:15 -07:00
Stan Moore 683023d820 Adding alloc flag to ev_setup 2017-03-08 12:36:23 -07:00
Tim Mattox 83988a1026 Merge branch 'master' into USER-DPD_kokkos as of patch 21Feb17 2017-02-22 11:29:01 -05:00
Steve Plimpton 1cd4c48ccc new SNAP potential for W 2017-02-21 15:49:21 -07:00
Dan Ibanez 5dcbbba4ce lots of work towards compiling 2017-01-11 13:15:01 -07:00
Steve Plimpton c46be7db62 changes to imbalance weight factors 2016-10-05 10:33:39 -06:00
sjplimp efa508d905 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15345 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-07-21 23:18:48 +00:00
sjplimp 568c530bfe git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15287 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-07-12 22:36:00 +00:00
sjplimp ee6f9b9621 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15276 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-07-09 20:41:38 +00:00
sjplimp 33ae48afa5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15263 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-07-06 14:54:13 +00:00
sjplimp f70a764d5c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14860 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-04-22 15:55:54 +00:00
stamoor 3e4ce842ff Adding set method in pair for Kokkos 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14825 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2016-04-14 17:51:39 +00:00
sjplimp 70aa37e4c8 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14589 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 15:26:57 +00:00
sjplimp 9e20448834 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14582 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-08 16:18:20 +00:00
stamoor cf77d882eb Adding error checks for Kokkos-incompatible features 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14517 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2016-01-28 23:32:16 +00:00
sjplimp 5d99bf664e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14479 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-01-23 00:49:10 +00:00
sjplimp c2db79391f git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14318 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-09 17:45:02 +00:00
sjplimp 354e20f431 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-30 20:04:06 +00:00
sjplimp 448b9f66f0 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14058 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-09-24 20:18:19 +00:00
sjplimp 4e247c3b8c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13951 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-28 23:36:43 +00:00
sjplimp c85a42ab6d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13905 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-19 15:11:20 +00:00
sjplimp 25b928b276 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13282 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-03-24 15:34:07 +00:00