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102 Commits

Author SHA1 Message Date
Axel Kohlmeyer 31aa68db31
remove unused variables and reduce unused parameter warnings 2019-10-14 16:42:21 +02:00
Axel Kohlmeyer 1e0cd0b202
separate out svector handling to new virtual functions, so it can be handled differently for pair styles hybrid and hybrid/overlay 2019-09-12 12:30:22 -04:00
Axel Kohlmeyer bb0225c02e
clear svector for every invocation. document changes 2019-09-05 14:29:10 -04:00
Axel Kohlmeyer 41d9dbff33
append all svector entries instead of copying over each other 2019-09-05 14:08:26 -04:00
Axel Kohlmeyer cffe43c96c
bugfix for copying svector data with hybrid pair styles 2019-09-05 12:11:32 -04:00
Axel Kohlmeyer 256531a29a
put implementation header first for all remaining main folder source files 2019-07-03 19:34:13 -04:00
Axel Kohlmeyer 11708c8f96
continue cleaning up include files based on IWYU 2019-07-02 15:10:52 -04:00
Axel Kohlmeyer a36d2573cf
make certain, we are not mixing cutoff and long-range coulomb when looking cutoffs 2019-06-24 09:10:00 -04:00
Axel Kohlmeyer 3e93881e44
store compute_tally array in restart and read it back. fix memory leak. 2019-06-24 05:28:54 -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
Axel Kohlmeyer 2f20581b29
Merge pull request #1374 from akohlmey/collected-small-fixes 
Collected small changes for the next patch release
 2019-03-25 13:15:45 -04:00
Axel Kohlmeyer 75d63df4e0
fix small memory leak in pair style hybrid when reading restarts 2019-03-22 05:41:32 -04:00
Sebastian Hütter 06a57dd659 use ev_unset for all pair styles 2019-03-13 17:49:16 +01:00
Axel Kohlmeyer c3abf13af1 don't allow hybrid/overlay as hybrid substyle as well 2018-10-04 12:18:01 +02:00
Daniel Schwen e9bc939098 Fix more unused parameter warnings (#1076) 2018-08-23 12:22:44 -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 e4071d7f46 replace C-style include files with their C++ equivalents 2018-04-27 18:00:24 -04:00
Stan Moore 1e16fed9ab Error out if using pair hybrid with Kokkos, but not pair hybrid/overlay 2017-08-25 15:16:19 -06:00
Stan Moore 5c985946d5 Merge branch 'master' into USER-DPD_kokkos 2017-08-22 13:50:19 -06:00
Axel Kohlmeyer 27553283c3 fix bug with pair_modify <style> compute not triggering the correct global change 2017-08-11 08:28:37 -04:00
Stan Moore 2cf83d9fca Updating from master to 19May17 2017-05-25 11:21:10 -06:00
Axel Kohlmeyer 4e411364ff add support to pair_modify to selectively disable compute/tally callbacks in sub-styles for pair hybrid and hybrid/overlay 2017-04-21 14:01:38 -04:00
Axel Kohlmeyer f0681f7e12 add support for USER-TALLY to pair styles hybrid and hybrid/overlay 2017-04-20 14:42:01 -04:00
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
Stan Moore 3f1f51c1c7 Changes necessary for runtime testing of Kokkos styles 2016-12-19 13:31:09 -07:00
Anders Hafreager 45f2e86dd6 NULLed ptrs in files 2016-11-07 16:07:37 +01:00
Axel Kohlmeyer 35753b8f08 add error location propagation to force->bounds() and force->boundsbig() 2016-10-26 15:53:02 -04:00
sjplimp cf2aa231f5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15390 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-07-28 18:09:57 +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 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
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 28d6cef697 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14475 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-01-23 00:47:38 +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 3841dd58ca git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13931 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-21 22:55:12 +00:00
sjplimp adabfc38a6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13890 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-18 21:50:30 +00:00
sjplimp 7eb82ad620 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13810 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-31 20:54:39 +00:00
sjplimp 783fa298aa git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13762 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-28 21:27:28 +00:00
sjplimp 737f6dc86b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13757 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-28 16:04:10 +00:00
sjplimp e72afc5488 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12955 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-01-19 23:38:26 +00:00
sjplimp 9f3c85870b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12651 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-28 19:54:20 +00:00
sjplimp f350cc4ec7 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12637 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-20 21:17:46 +00:00
sjplimp 9b5124c54e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12358 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-08-27 15:23:05 +00:00
sjplimp 18a1c57b56 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12315 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-08-14 19:25:12 +00:00
sjplimp 0f6eb0877e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-08-14 16:30:03 +00:00
sjplimp 5e1d34a23d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11617 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-03-10 15:56:49 +00:00
sjplimp 92d0ee3c32 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11515 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-02-10 20:44:43 +00:00
sjplimp cb7f385d43 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10310 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-07-23 19:01:37 +00:00
sjplimp aa33af4032 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10160 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-06-28 19:00:58 +00:00