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735f9ad592
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address logic error with check for KOKKOS version of hybrid styles
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2020-07-03 09:01:59 -04:00 |
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f598ae7ebf
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update/add error message for using hybrid pair styles with KOKKOS
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2020-07-02 16:40:47 -04:00 |
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06a0b3331a
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may only flag having restart info if all substyles support it
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2020-06-23 09:25:25 -04:00 |
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8285e068da
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single_enable and respa_enable may only be set if *all* styles support it.
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2020-06-23 09:19:08 -04:00 |
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549ffda4d8
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implement better pair style name detection in pair style hybrid arguments
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2020-05-29 20:52:21 -04:00 |
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bc3a1187ae
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make behavior of comparing cutoff and long-range coulomb independent of order
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2020-04-27 08:06:20 -04:00 |
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68e5a18070
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must try suffixes when recreating pair hybrid substyles from a restart
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2020-03-11 08:45:35 -04:00 |
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0613790b6b
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support having the keyword special multiple times after pair in pair_modify
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2020-01-29 17:23:11 -05:00 |
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d0eb41b61e
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disallow per substyle special bond factors with certain suffix styles
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2020-01-10 16:58:39 -05:00 |
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d806ee5d7e
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Fixes misleading indentation
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2019-11-26 17:25:51 -05:00 |
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b5c6647992
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prevent pair hybrid from needlessly allocating vatom when only cvatom is needed
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2019-11-13 18:42:34 +09:00 |
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6b94126f67
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change flag name in pair.h: cntratmstressflag -> centroidstressflag
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2019-11-13 18:37:48 +09:00 |
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a782245179
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support for par-atom centroid virial in pair hybrid
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2019-11-11 19:39:01 +09:00 |
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fe20490891
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more use of utils::sfread()
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2019-10-17 17:06:12 -04:00 |
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1e0cd0b202
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separate out svector handling to new virtual functions, so it can be handled differently for pair styles hybrid and hybrid/overlay
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2019-09-12 12:30:22 -04:00 |
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bb0225c02e
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clear svector for every invocation. document changes
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2019-09-05 14:29:10 -04:00 |
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41d9dbff33
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append all svector entries instead of copying over each other
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2019-09-05 14:08:26 -04:00 |
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cffe43c96c
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bugfix for copying svector data with hybrid pair styles
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2019-09-05 12:11:32 -04:00 |
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256531a29a
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put implementation header first for all remaining main folder source files
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2019-07-03 19:34:13 -04:00 |
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11708c8f96
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continue cleaning up include files based on IWYU
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2019-07-02 15:10:52 -04:00 |
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a36d2573cf
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make certain, we are not mixing cutoff and long-range coulomb when looking cutoffs
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2019-06-24 09:10:00 -04:00 |
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3e93881e44
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store compute_tally array in restart and read it back. fix memory leak.
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2019-06-24 05:28:54 -04:00 |
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a696b26301
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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
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2019-04-19 15:02:25 -06:00 |
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2f20581b29
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Merge pull request #1374 from akohlmey/collected-small-fixes
Collected small changes for the next patch release
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2019-03-25 13:15:45 -04:00 |
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75d63df4e0
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fix small memory leak in pair style hybrid when reading restarts
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2019-03-22 05:41:32 -04:00 |
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06a57dd659
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use ev_unset for all pair styles
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2019-03-13 17:49:16 +01:00 |
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c3abf13af1
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don't allow hybrid/overlay as hybrid substyle as well
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2018-10-04 12:18:01 +02:00 |
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e9bc939098
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Fix more unused parameter warnings (#1076)
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2018-08-23 12:22:44 -06:00 |
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5e287033f7
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Commit1 JT 081618
- converted pppm_spin for long range spin-spin interactions
- modified kspace, pair,and pair_hybrid to add spinflag
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2018-08-16 10:13:18 -06:00 |
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e4071d7f46
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replace C-style include files with their C++ equivalents
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2018-04-27 18:00:24 -04:00 |
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1e16fed9ab
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Error out if using pair hybrid with Kokkos, but not pair hybrid/overlay
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2017-08-25 15:16:19 -06:00 |
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5c985946d5
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Merge branch 'master' into USER-DPD_kokkos
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2017-08-22 13:50:19 -06:00 |
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27553283c3
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fix bug with pair_modify <style> compute not triggering the correct global change
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2017-08-11 08:28:37 -04:00 |
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2cf83d9fca
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Updating from master to 19May17
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2017-05-25 11:21:10 -06:00 |
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4e411364ff
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add support to pair_modify to selectively disable compute/tally callbacks in sub-styles for pair hybrid and hybrid/overlay
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2017-04-21 14:01:38 -04:00 |
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f0681f7e12
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add support for USER-TALLY to pair styles hybrid and hybrid/overlay
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2017-04-20 14:42:01 -04:00 |
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83988a1026
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Merge branch 'master' into USER-DPD_kokkos as of patch 21Feb17
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2017-02-22 11:29:01 -05:00 |
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1cd4c48ccc
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new SNAP potential for W
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2017-02-21 15:49:21 -07:00 |
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3f1f51c1c7
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Changes necessary for runtime testing of Kokkos styles
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2016-12-19 13:31:09 -07:00 |
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45f2e86dd6
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NULLed ptrs in files
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2016-11-07 16:07:37 +01:00 |
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35753b8f08
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add error location propagation to force->bounds() and force->boundsbig()
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2016-10-26 15:53:02 -04:00 |
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cf2aa231f5
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15390 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-07-28 18:09:57 +00:00 |
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ee6f9b9621
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15276 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-07-09 20:41:38 +00:00 |
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70aa37e4c8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14589 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-02-15 15:26:57 +00:00 |
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cf77d882eb
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Adding error checks for Kokkos-incompatible features
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14517 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-01-28 23:32:16 +00:00 |
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28d6cef697
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14475 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-01-23 00:47:38 +00:00 |
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354e20f431
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 20:04:06 +00:00 |
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448b9f66f0
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14058 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-09-24 20:18:19 +00:00 |
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3841dd58ca
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13931 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-21 22:55:12 +00:00 |
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adabfc38a6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13890 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-18 21:50:30 +00:00 |
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