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6bf5fc734e
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revert MD5 hash to current value after GitHub reversed its change
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2023-01-31 06:40:15 -05:00 |
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0d8ba92b4d
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update N2P2 library to version 2.2.0
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2023-01-30 14:44:20 -05:00 |
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5c5bc2026d
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compare region extent with box bounds for triclinic
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2023-01-30 12:17:55 -05:00 |
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5a89c69285
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Merge branch 'patch-1' of github.com:RemiLacroix-IDRIS/lammps into collected-small-fixes
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2023-01-30 08:10:34 -05:00 |
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b115229dd2
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Fix QUIP compilation with Intel compilers.
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2023-01-30 13:30:34 +01:00 |
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41e834d27f
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pair style gauss *does* support pair_modify shift
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2023-01-30 06:12:45 -05:00 |
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4637072a26
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simplify
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2023-01-30 00:08:51 -05:00 |
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4f0245d542
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make Kokkos lib compatible with musl-libc
Note: this was adapted from https://github.com/kokkos/kokkos/pull/5678
to be usable without requiring C++17
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2023-01-27 12:21:13 -05:00 |
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34e8a74989
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apply changes suggested by clang-tidy
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2023-01-27 11:49:43 -05:00 |
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e7ea5e8bf5
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enable and (mostly) apply clang-format
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2023-01-26 22:02:12 -05:00 |
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3756520078
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Merge branch 'develop' into collected-small-fixes
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2023-01-26 21:48:42 -05:00 |
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4cb29ce413
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Merge pull request #3608 from rohskopf/msmeam-adr
Multi-state MEAM with Kokkos support
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2023-01-26 21:47:46 -05:00 |
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3bcb59b284
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Minor typo in docs
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2023-01-26 18:24:39 -07:00 |
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3be1dd0488
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update PIMD examples
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2023-01-26 18:48:30 -05:00 |
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ba0d24d028
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must initialize "np" in constructor
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2023-01-26 18:33:48 -05:00 |
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7f810ff59c
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update PIMD example1
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2023-01-26 18:27:58 -05:00 |
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f145e855ec
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initialized pointer
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2023-01-26 18:07:56 -05:00 |
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2f8ba9dd32
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cleanup
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2023-01-26 15:47:22 -07:00 |
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6c8aec1ff4
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whitespace
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2023-01-26 15:35:08 -07:00 |
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3a418290be
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Merge branch 'develop' into collected-small-fixes
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2023-01-26 17:33:08 -05:00 |
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f99853fab8
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Update example with new syntax
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2023-01-26 15:30:12 -07:00 |
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b7dfa3db05
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Whack extra files from #3532
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2023-01-26 15:12:34 -07:00 |
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866cf8ae60
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Merge branch 'develop' of https://github.com/lammps/lammps into msmeam-adr
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2023-01-26 15:10:30 -07:00 |
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a7b357b951
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Rename example
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2023-01-26 15:10:01 -07:00 |
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3e334fe10c
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Remove 'this->' in device code
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2023-01-26 15:03:20 -07:00 |
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1ded632010
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Add new files to Kokkos Install.sh
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2023-01-26 15:02:52 -07:00 |
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b6a9e47494
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update false positives
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2023-01-26 16:22:40 -05:00 |
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b48d483fd6
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Merge branch 'develop' into msmeam-adr
# Conflicts:
# src/MEAM/pair_meam.cpp
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2023-01-26 15:46:34 -05:00 |
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4d27b5480d
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Merge pull request #3612 from yotamfe/develop
Fix PIMD: bugfix in spring energy, and adding virial estimator
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2023-01-26 15:42:28 -05:00 |
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18171af1ea
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add a unit test for MS-MEAM
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2023-01-26 15:28:34 -05:00 |
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b7f2c3feda
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convert "ms" pair style flag for MEAM into meam/ms pair style
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2023-01-26 15:23:31 -05:00 |
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30f459da92
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Merge pull request #3606 from bathmatt/kokkos-mliap-unified
Add MLIAP-KOKKOS version of the Unified model/descriptor
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2023-01-26 13:57:42 -05:00 |
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3713185b37
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must use fmt::format() for universe errors.
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2023-01-26 12:05:51 -05:00 |
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210ec9d164
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reformat
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2023-01-26 11:59:20 -05:00 |
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b905f6a239
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Merge branch 'develop' into yotamfe/develop
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2023-01-26 11:47:32 -05:00 |
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49b639acd0
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Changed author
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2023-01-26 17:01:15 +01:00 |
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469c4e8c7a
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Whitespace
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2023-01-26 08:57:33 -07:00 |
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83fc0f16f5
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rephrasings for output information
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2023-01-26 17:10:45 +02:00 |
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15316f8e5e
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add documentation for the vector values fix_pimd returns, and the rest of the restart, modify etc. section
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2023-01-26 15:57:47 +02:00 |
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5d941da4e9
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check if variable value is a valid number before converting it
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2023-01-26 07:10:20 -05:00 |
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094be08e64
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bugfix in testing of fix_pimd input variables. fmass should be between 0 and np, not 1. check for sp mistakenly was testing fmass again.
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2023-01-26 10:04:25 +02:00 |
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f7725242fa
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Merge pull request #3615 from stanmoore1/kk_small_fixes
Small bugfixes for Kokkos
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2023-01-25 18:18:47 -05:00 |
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d88a4a768d
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Style changes
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2023-01-25 14:52:02 -07:00 |
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2fdf0ae3b3
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Add this
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2023-01-25 14:11:49 -07:00 |
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f58aeecec0
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Use bin neighbor list with Kokkos
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2023-01-25 14:05:55 -07:00 |
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16225acd05
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Use group for Kokkos nvt temp compute
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2023-01-25 14:01:21 -07:00 |
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34a5123e29
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Kokkos fix out-of-bounds access
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2023-01-25 13:56:52 -07:00 |
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624c95b164
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Merge pull request #3617 from lammps/gpu-amoeba-cmake
Only added amoeba_convolution_gpu.* to the list of GPU source files w…
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2023-01-25 15:35:18 -05:00 |
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91ef7c22fa
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reindent
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2023-01-25 15:29:13 -05:00 |
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16354d0262
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fix out-of-bounds access
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2023-01-25 15:28:22 -05:00 |
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