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4d7d3a5d53
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Switched algorithm for compute_yi to one based on zlist ordering
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2019-06-13 15:56:18 -06:00 |
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65b87fa278
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Updated SNAP in KOKKOS package so it compiles and runs
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2019-06-13 09:54:56 -06:00 |
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c5c03230cb
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Not part of this pull request
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2019-06-12 17:05:47 -06:00 |
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f8e257d219
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Not part of this pull request
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2019-06-12 17:04:05 -06:00 |
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a973700295
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Completed back-porting of Zombie SNAP improvements, particularly noteworthy is reduction in memory footprint, elimination of most multidimensional arrays, elimination of diagonal_style, elimination of Z array in force calculation.
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2019-06-12 16:42:28 -06:00 |
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0559e155f2
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Implemented lists instead of multidim arrays
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2019-06-11 18:24:02 -06:00 |
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960a975e2a
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Added compact arrays, removed unused openmp stuff
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2019-06-03 19:50:40 -06:00 |
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803e0631c5
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Added bispectrum compute
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2019-05-16 22:11:06 -06:00 |
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51a6bfd579
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Added bispectrum compute
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2019-05-16 22:01:45 -06:00 |
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5b71b3fc57
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Added bispectrum compute
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2019-05-16 21:51:24 -06:00 |
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98d9c45ad9
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compute_bispectrum
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2019-05-15 17:18:24 -06:00 |
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e13c661f77
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Added placeholder for neural network SNAP potential
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2019-05-11 12:54:18 -06:00 |
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a1f421cd54
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Moved compute_beta outside of main force loop
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2019-05-11 12:41:54 -06:00 |
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6d84bd6138
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Added compute_beta()
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2019-05-10 10:34:01 -06:00 |
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a243be2dc9
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Added bare-bones yarray algorithm, 2x speedup
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2019-04-21 22:10:03 -06:00 |
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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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fa7e02ea71
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Removed redundant element list from pair_coeff snap syntax
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2018-12-03 20:28:01 -07:00 |
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c142288eb3
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Fixed a segfault introduced by memory-leak fix
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2018-10-10 17:24:14 -06:00 |
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e9ed95c2db
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Merge pull request #1108 from akohlmey/fix-sprintf-buffer-overflows
Avoid more buffer overflows due to using snprintf() on fixed size buffers
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2018-09-18 16:57:10 -04:00 |
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d753c51c45
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The sna*/atom computes were not destroying SNA objects. Fixed.
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2018-09-17 19:44:32 -06:00 |
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9c27548a5c
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more replacing of sprintf() with snprintf()
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2018-09-06 10:45:48 -04:00 |
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38a998c03c
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Fix misc. warnings (#1076)
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2018-08-24 14:58:28 -06:00 |
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92a4dc25b1
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Fix unused params in packages (#1076)
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2018-08-24 10:42:08 -06:00 |
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18c6d7f289
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Fix possible MPI deadlock in pair_snap
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2018-05-24 15:31:49 -06:00 |
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1b4068b575
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Restore workaround for compiler bug in pair_snap.h
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2018-05-24 15:31:22 -06:00 |
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654fec164d
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Merge pull request #881 from akohlmey/cplus-plus-style-includes
Replace C-style include files with their C++ equivalents
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2018-05-03 11:25:51 -06:00 |
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07a15a719f
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whitespace cleanup
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2018-05-03 12:38:24 -04:00 |
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75cffc78c5
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updates to quadratic form of SNAP potential
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2018-05-03 10:23:50 -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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5221ac2d55
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add placeholders to include files for error messges
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2018-04-03 17:48:31 -06:00 |
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59dbb49cf9
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remove trailing whitespace
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2018-03-16 12:37:27 -04:00 |
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ee862d8bf5
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replace leading tabs
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2018-03-16 12:34:33 -04:00 |
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4a875dc67d
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Workaround for compiler bug in gcc v4.9.3, manifest in KOKKOS SNAP
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2018-02-23 09:01:34 -07:00 |
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7a78875911
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Fix issues in Kokkos pair snap and zbl
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2018-01-13 21:31:11 -07:00 |
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2047ae76e3
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Move compute_bi outside of j-loop
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2018-01-09 17:05:57 -07:00 |
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4adbb882b3
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Temper SNAP output
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2018-01-09 17:05:34 -07:00 |
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275c08453f
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Add Kokkos versions of pair_style snap and zbl
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2018-01-09 17:03:49 -07:00 |
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d0cc1dfbb8
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changes to SNAP virial from Aidan
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2017-07-13 11:19:35 -06:00 |
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22fdb1fc14
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SNAP changes by Aidan
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2017-05-30 10:21:07 -06:00 |
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addd87c0f7
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new Section package and start doc pages and build scripts
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2017-05-04 11:22:20 -06:00 |
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44841f6891
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fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
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2017-03-23 15:31:27 -06:00 |
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920641bbff
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Merge pull request #399 from rbberger/docs_spelling_fixes
Correct spelling errors in documentation
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2017-03-07 09:47:22 -07:00 |
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efaa4c6710
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new neigh_modify exclude option, other SNAP changes
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2017-03-07 09:31:12 -07:00 |
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7dd60f9737
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Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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fb3ac9afba
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Initialize pointers in SNAP and SRD
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2016-11-07 20:30:38 +01:00 |
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876b033ea8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-05-31 16:33:07 +00:00 |
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9ae8b64f9a
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Cleaned up sna factorial table
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14286 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-12-05 03:31:39 +00:00 |
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f496b51d56
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Changed the factorial table to static member
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14261 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-11-17 23:10:26 +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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56ee1b670b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14088 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 15:13:56 +00:00 |
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