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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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9a732ba513
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Fortran implementation of create_atoms + unittests
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2022-10-19 09:56:54 -05:00 |
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b44e353d4a
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Merge pull request #3489 from hammondkd/doc-fixes
Doc fixes (round 4)
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2022-10-17 22:36:55 -04:00 |
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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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637810515a
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make compute rigid/local consistent with other "possible attributes" docs
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2022-10-17 14:51:10 -05:00 |
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c03f5a42e6
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Merge pull request #3490 from yury-lysogorskiy/upd/refactor-includes
ML-PACE: upd/refactor includes
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2022-10-17 14:12:46 -04:00 |
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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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fc8d9207c6
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update Makefile.lammps, too.
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2022-10-17 12:22:28 -04:00 |
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a981843686
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forgot updated Makefile
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2022-10-17 11:51:50 -04:00 |
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677997699d
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more consistency
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2022-10-15 15:35:29 -04:00 |
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9f20347375
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update PACE library for conventional build
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2022-10-15 15:10:01 -04:00 |
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ed59ee6cad
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Merge branch 'ml-pace-include-refactor' into upd/refactor-includes
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2022-10-15 15:07:55 -04:00 |
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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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4bf1339950
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update pair_pace.cpp / pair_pace_extrapolation.cpp
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2022-10-15 18:23:59 +02:00 |
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2f60db4aba
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Merge remote-tracking branch 'upstream/develop' into upd/refactor-includes
# Conflicts:
# cmake/Modules/Packages/ML-PACE.cmake
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2022-10-15 18:07:07 +02:00 |
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33681b5d84
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WIP: update ML-PACE.cmake
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2022-10-15 18:06:07 +02:00 |
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9e43e9792c
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Fixed a couple more mathbf->boldsymbol errors in fix brownian doc
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2022-10-15 10:47:33 -05:00 |
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09a14d558d
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explicitly select Times New Roman for \textrm, Helvetica for \textsf and Times New Roman for math as well
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2022-10-14 21:27:55 -04:00 |
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2b18f6a3d3
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replace tab
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2022-10-14 21:27:00 -04:00 |
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b586b72ddd
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removed an extra space
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2022-10-14 18:27:21 -05:00 |
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77958b5ef1
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Missed one I->i edit
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2022-10-14 18:04:49 -05:00 |
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e346151271
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Updated docs for fixes bond/break, bond/create, and bond/react for math/etc.
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2022-10-14 17:40:22 -05:00 |
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3d0a7d774a
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Updated docs for fix bocs to match source code and include math
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2022-10-14 16:04:07 -05:00 |
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7550fdc862
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Sphinx conf edit so PDF ToC entries w/ subsections >= 100 work
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2022-10-14 15:28:55 -05:00 |
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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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e3c78b70ed
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Fixed remaining discrepancies between lists of keywords and doc of them
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2022-10-13 23:00:13 -05:00 |
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edcdedc574
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made keyword lists and descriptions consistent for all fix styles
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2022-10-13 19:20:08 -05:00 |
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70fd789b4c
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missing format keyword in fix ave/time doc
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2022-10-13 14:51:30 -05:00 |
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3703af9887
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Missing keyword in fix_ave_histo doc
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2022-10-13 14:48:26 -05:00 |
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3607fd766b
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Missing key word in fix/ave/chunk docs, edits to bond_coeff docs
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2022-10-13 14:42:10 -05:00 |
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8027e02cbb
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Merge branch 'lammps:develop' into doc-fixes
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2022-10-13 09:00:07 -05:00 |
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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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d499c2f61b
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Merge pull request #3474 from stanmoore1/kk_update_3.7
Update Kokkos library in LAMMPS to v3.7.0
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2022-10-11 16:30:19 -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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3e1acfc500
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Update Kokkos Arch in docs
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2022-10-10 16:29:55 -06:00 |
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11111d1b88
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.7
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2022-10-10 15:41:43 -06:00 |
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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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1bc16d8a78
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fix spelling and table format issues. re-wrap paragraphs in doc sources.
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2022-10-10 17:26:13 -04:00 |
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a38054cf32
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change area_per_patch to area/patch
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2022-10-10 16:03:09 -05:00 |
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c113253e2d
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.7
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2022-10-10 13:44:02 -07:00 |
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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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aea3421311
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whitespace fixes
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2022-10-10 15:26:40 -04:00 |
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