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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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3a8abecd68
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fix typo
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2022-10-16 16:56:29 -04:00 |
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bf8a9d07a7
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simplify
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2022-10-16 16:37:39 -04:00 |
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299281b0e2
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whitespace
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2022-10-16 11:53:55 -04:00 |
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46a72f685c
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address portability issues to the flang LLVM Fortran 2018 compiler
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2022-10-16 11:48:18 -04:00 |
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ec121ab812
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convert fix ave/correlate and fix ave/correlate/long
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2022-10-16 11:47:11 -04:00 |
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26468eccca
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silence compiler warnings
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2022-10-16 11:46:38 -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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8ebad9ecd8
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convert fix ave/atom and fix ave/chunk
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2022-10-15 09:34:47 -04:00 |
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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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b3557b81c1
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convert fix ave/histo and fix ave/histo/weight
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2022-10-14 17:49:56 -04:00 |
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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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c206cbf6d1
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KOKKOS_ARCH output is always empty, so no need to print it
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2022-10-14 16:16:08 -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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6087217bd9
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update wording and fix typo
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2022-10-14 10:21:48 -04:00 |
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aa0bd180d1
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apply clang-format
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2022-10-14 09:24:49 -04:00 |
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9a52019b69
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update remarks on neighbor list settings
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2022-10-14 09:08:16 -04:00 |
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7d9076de4d
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Merge remote-tracking branch 'github/develop' into refactor-testing
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2022-10-14 07:29:38 -04:00 |
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c312bf97ae
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convert fix store/state
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2022-10-14 07:29:04 -04:00 |
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68482ffe14
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convert compute slice
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2022-10-14 07:29:04 -04:00 |
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0fc8475383
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refactor compute reduce and compute reduce/region
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2022-10-14 07:29:04 -04:00 |
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0124cc4194
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fix bug in thermo_modify format column check
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2022-10-14 07:29:04 -04:00 |
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cf4e133a2c
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refactor compute reduce/chunk
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2022-10-14 07:29:04 -04:00 |
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2bc0825e4a
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refactor compute global/atom to use array of struct
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2022-10-14 07:29:04 -04:00 |
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874e1522e7
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add test for compute reduce/chunk
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2022-10-14 07:29:03 -04:00 |
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72e859acf8
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New pair-style ylz added to ASPHERE package
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2022-10-14 18:52:34 +08:00 |
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c47b16c358
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cosmetic
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2022-10-14 05:08:24 -04:00 |
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7c5128881e
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fix bug in thermo_modify format column check
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2022-10-14 04:49:08 -04:00 |
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fbc0e02cb2
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cosmetic
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2022-10-14 04:48:54 -04:00 |
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453bd97ecd
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improve error messages
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2022-10-14 04:48:39 -04:00 |
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24379d009c
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flag lammps.has_package() python method as new
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2022-10-14 04:48:08 -04:00 |
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2d236b07ce
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need to skip tests if MOLECULE package is missing
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2022-10-14 04:47:41 -04:00 |
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