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49b07a2360
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Keep original chunksize value set by user in case atom count changes
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2020-02-26 09:42:59 -07:00 |
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1b7a8d8875
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Make Kokkos pair_snap chunksize user-settable
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2020-02-24 12:53:01 -07:00 |
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7233c3fedf
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Fixed error in compute snap for quadratic and add log files for regression testing
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2019-12-02 18:30:38 -07:00 |
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dfcb4edca7
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Fix trailing whitespace
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2019-12-01 15:42:46 -05:00 |
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b092a9fffa
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Added code to create pressure compute snap_press behind the scenes
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2019-11-19 00:00:04 -07:00 |
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59af51ca91
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Added code to create pressure compute snap_press behind the scenes
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2019-11-18 23:51:08 -07:00 |
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11961084ce
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Made compute snap fully parallel
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2019-11-18 21:35:32 -07:00 |
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c504d93e3c
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Found an error in energy row that only affected ntypes > 1
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2019-11-17 19:23:14 -07:00 |
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7cfd5ce634
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Fixed another problem with typeoffsets
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2019-11-17 17:01:12 -07:00 |
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2fea49741f
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Fixed some problems with type offsets
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2019-11-17 16:50:16 -07:00 |
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3861b3cbbb
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ComputeSnap is working with, matching results FitSNAP3 A matrix
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2019-11-16 18:20:08 -07:00 |
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ffc443c957
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Started on ComputeSnap
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2019-11-15 18:34:44 -07:00 |
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58bbbc3d8b
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Started on ComputeSnap
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2019-11-15 18:00:25 -07:00 |
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b6b022b610
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whitespace cleanup: remove trailing blanks
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2019-11-03 11:03:39 -05:00 |
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4e5520ced6
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remove some dead code and reduce compiler warnings in SNAP package
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2019-10-18 16:05:39 +02:00 |
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346b3c53ee
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Added comm->me check
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2019-10-11 11:07:02 -06:00 |
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a1c49159a4
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Added invisible helper function to check values of Clebsch-Gordan coefficients
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2019-10-10 18:32:16 -06:00 |
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06dcc9e283
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Merge branch 'master' into improve-include-consistency
# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
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2019-07-09 14:50:00 -04:00 |
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416911aa7e
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more rearranging of include file order to put implementation headers first
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2019-07-03 21:57:39 -04:00 |
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fc1d8f2cbf
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more cleanup of include file handling. starting to work on files in packages
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2019-07-02 05:15:30 -04:00 |
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559c187964
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Update SNA::memory_usage()
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2019-07-01 08:20:48 -06:00 |
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a8d4ac74fa
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Remove temporary ulist variable
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2019-07-01 08:13:53 -06:00 |
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d918432047
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Fix issue with compute_duarray
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2019-06-28 09:54:24 -06:00 |
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73968f10d5
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Merge branch 'kk_snap' of ssh://github.com/stanmoore1/lammps into kk_snap
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2019-06-28 09:44:36 -06:00 |
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1e2aeed2ac
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Remove no-op
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2019-06-27 08:53:58 -06:00 |
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60adaa24cb
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Remove redundant computation
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2019-06-27 08:52:34 -06:00 |
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c460d05bc6
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Added NULL initialization for snaptr
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2019-06-21 00:26:44 -06:00 |
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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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