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b51c50294e
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implemented create_atoms and encode_image_flags and unit tests for them; added IMGMASK and friends to extract_setting and unit tests for them; wrote documentation for them
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2022-10-19 18:40:12 -05:00 |
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7ac70cedd9
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Merge pull request #3488 from weinbe2/feature/tersoff-tune
Improving stability of the performance of Tersoff/Kokkos across compiler and Kokkos versions
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2022-10-17 21:26:55 -04:00 |
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598e8cc488
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Port changes to other Tersoff styles
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2022-10-17 15:31:34 -06:00 |
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ad048a20d7
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Remove unused variables
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2022-10-17 14:42:09 -06:00 |
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57dad8dc39
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Host path needs RangePolicy
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2022-10-17 11:25:01 -06:00 |
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c8aea98b20
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Merge branch 'develop' into ml-pace-include-refactor
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2022-10-15 15:05:16 -04:00 |
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adb93d92ec
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Merge branch 'lammps:develop' into feature/tersoff-tune
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2022-10-14 10:47:08 -04:00 |
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e37672e7de
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Abstracted Tersoff potential calculation into a stand-alone function; used it to create MDRangePolicy and TeamPolicy versions of Tersoff with more tunable -> higher performance
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2022-10-14 10:45:59 -04:00 |
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77740c4f07
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Merge pull request #3482 from stanmoore1/slabcorr
Fix issue with KSpace slab correction energy with non-neutral systems
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2022-10-11 21:12:38 -04:00 |
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1e6321a1e9
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Update INTEL package
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2022-10-11 11:17:03 -06:00 |
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955b615e1e
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Fix undef var
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2022-10-11 10:36:22 -06:00 |
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01c022f83d
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Fix variable definition
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2022-10-11 10:10:27 -06:00 |
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877f4e7e29
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Fix issue with KSpace slab correction energy with non-neutral systems
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2022-10-11 09:43:18 -06:00 |
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18f91bc565
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Merge pull request #3480 from aliehlen/dielectic-doc-updates
Documentation updates for DIELECTRIC package
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2022-10-10 19:38:16 -04:00 |
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26f05b336f
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Merge pull request #3477 from stanmoore1/kk_bugfixes
Fix several minor issues
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2022-10-10 17:27:47 -04:00 |
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5c82c8a8a3
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improve error messages
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2022-10-10 16:37:20 -04:00 |
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185639f077
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must use utils::inumeric() for parsing integers
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2022-10-10 16:37:04 -04:00 |
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281a05277b
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use updated pace library and update include statements accordingly
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2022-10-10 15:04:35 -04:00 |
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0f33ff1fc1
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Avoid using a host pointer in device code
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2022-10-10 12:08:31 -06:00 |
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d834d5cc15
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make sure gmres and icc have same kspace flag behavior
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2022-10-10 11:04:04 -05:00 |
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b56df94b34
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first attempt at adding a default kspaceflag to gmres
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2022-10-10 11:04:04 -05:00 |
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e661297838
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move pointer initialization to initializer list. modernize error messages.
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2022-10-08 11:33:38 -04:00 |
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90b590dd3b
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synchronize intel compiler flag tweaks with cmake, turn off one more warning
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2022-10-08 10:54:33 -04:00 |
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5582dbc3d3
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handle the case of using -pk pair/only on
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2022-10-08 10:33:08 -04:00 |
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7551c0a3ca
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GPU Package: Documenting some additional preprocessor flags, updating oneapi Makefile.
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2022-10-07 22:44:21 -07:00 |
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4ce966e500
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Prevent segfault from wild pointer
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2022-10-07 15:50:31 -07:00 |
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f70ac64c5d
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Fix obscure bug in Kokkos neigh list build
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2022-10-07 16:25:38 -06:00 |
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079351e081
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Don't unnecessarily reissue package command in post_create() via suffix
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2022-10-06 21:30:54 -07:00 |
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967c84cb69
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Merge pull request #3470 from hammondkd/fortran-further-tinkering
Further extending the Fortran interface
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2022-10-05 21:20:06 -04:00 |
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7157643fdd
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Merge pull request #3315 from yury-lysogorskiy/feature/pace-al
ML_PACE with extrapolation grade / active learning
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2022-10-05 20:16:13 -04:00 |
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723255bf7e
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Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
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2022-10-05 10:52:36 -04:00 |
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7fa020e574
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Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
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2022-10-04 14:35:35 -05:00 |
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8fd19fe7fe
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Fixed a typo in library.cpp (documentation) and adjusted spacing to be consistent
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2022-10-04 14:35:24 -05:00 |
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8be7634b5f
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Merge branch 'collected-small-changes' into pair-zero-full
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2022-10-04 14:36:02 -04:00 |
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017ea1ace9
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Merge branch 'develop' into collected-small-changes
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2022-10-04 14:34:24 -04:00 |
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f2b3d8e8c3
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use morse interaction energy from bond style morse not pair style morse
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2022-10-04 07:02:44 -04:00 |
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74d5893dd9
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enable and apply clang-format
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2022-10-04 05:06:31 -04:00 |
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6a97ca2468
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better error checking and reporting
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2022-10-04 05:02:46 -04:00 |
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a3c676015b
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store squared cutoff as documented
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2022-10-04 04:13:42 -04:00 |
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5508c7f25e
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Bug fix for pair_style list quartic.
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2022-10-04 13:27:32 +08:00 |
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bca8e6b85a
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store squared cutoff as documented
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2022-10-04 00:14:06 -04:00 |
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3374435281
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add note that integer sizes can be queried without a LAMMPS handle
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2022-10-03 23:19:05 -04:00 |
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ed8e317ef6
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Added quartic function for explicit pair interaction in pair_style list.
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2022-10-04 10:40:32 +08:00 |
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bb6a118006
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refactor for simpler flow of control. apply clang-format.
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2022-10-03 16:31:23 -04:00 |
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21aded5e4e
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silence compiler warning
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2022-10-03 15:14:54 -04:00 |
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82bf23401f
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Fix whitespace
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2022-10-03 12:45:18 -06:00 |
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ba27ecf610
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Add optional full flag to pair_zero
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2022-10-03 11:53:41 -06:00 |
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ccdcae0a99
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fix_pair.h/cpp: remove modify_param(int, char **)
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2022-10-03 19:47:02 +02:00 |
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d711a51657
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Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
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2022-10-03 09:37:52 -04:00 |
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2970a2140f
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Merge pull request #3468 from akohlmey/collected-small-changes
Collected small changes
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2022-10-03 09:37:29 -04:00 |
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