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103d8cadb9
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add unit tests for dipoles in molecule files
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2024-01-16 13:05:49 -05:00 |
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9312ce0beb
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store and print title line of molecule
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2024-01-16 12:20:02 -05:00 |
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f6f7392595
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make more user friendly
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2024-01-16 12:04:13 -05:00 |
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87297902a3
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Add support for "Dipoles" section in molecule file
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2024-01-16 12:04:00 -05:00 |
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8076d89422
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Merge pull request #4037 from akohlmey/bigint_dof_computation
Make computation of PPPM grid counts and DOFs removed by fixes compatible with large systems
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2024-01-15 09:22:43 -05:00 |
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715b030bd6
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make delete_bonds command code compatible with BPM package not being installed
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2024-01-12 16:26:43 -05:00 |
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02d2509e68
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Merge branch 'develop' into bigint_dof_computation
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2024-01-12 15:25:09 -05:00 |
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df5461c27e
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Merge pull request #4021 from jtclemm/BPM
Bug fixes for BPM package
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2024-01-12 15:24:24 -05:00 |
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92481b546e
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Merge pull request #4036 from akohlmey/collected-kokkos-changes
Collected small KOKKOS changes
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2024-01-12 15:12:56 -05:00 |
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dd7ce5fbaa
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remove one more source of 32-bit integer overflow
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2024-01-12 14:57:26 -05:00 |
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b041ac7454
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backport bugfix for Kokkos with SYCL from upstream
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2024-01-12 13:30:16 -05:00 |
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5ef8e8cf9a
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remove variables that are set but not used
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2024-01-11 18:53:14 -05:00 |
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d4bd385f5e
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remove unused function parameters and corresponding variables
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2024-01-11 18:52:47 -05:00 |
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b5aa04c36a
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remove unused variable
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2024-01-11 18:52:23 -05:00 |
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18d140a96e
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Small tweak
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2024-01-11 15:51:50 -07:00 |
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22d50b32e7
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Fix more warnings and remove deprecated Kokkos code
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2024-01-11 15:40:45 -07:00 |
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b5dbc4ebf6
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Add missing dependency
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2024-01-11 09:29:54 -07:00 |
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4bda4621bb
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check whether total number of replica is too large for 32-bit int
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2024-01-11 11:12:27 -05:00 |
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4d74c62325
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silence some more warnings
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2024-01-10 20:17:17 -05:00 |
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62cf534de0
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whitespace
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2024-01-10 20:07:01 -05:00 |
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c088681bf0
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more large system shake stats fixes
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2024-01-10 20:04:47 -05:00 |
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768163865e
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avoid 32-bit integer overflow for PPPM grid
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2024-01-10 19:54:29 -05:00 |
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f6649762e2
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Moving files to BPM dir, skipping copy lists
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2024-01-10 16:58:29 -07:00 |
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4bc77bc4ab
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Fix potential integer overflow in PPPM
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2024-01-10 16:23:58 -07:00 |
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0cfb6a058c
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make SHAKE stats output 64-bit compatible
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2024-01-10 16:42:21 -05:00 |
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8b89c330e6
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make removed DOF computation large system compatible
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2024-01-10 15:32:02 -05:00 |
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93b7c6e380
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Fix warnings
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2024-01-10 12:21:22 -07:00 |
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db45c23d69
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silence compiler warnings
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2024-01-10 11:52:09 -05:00 |
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bd0c4f3979
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remove dead code and silence compiler warning
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2024-01-10 11:52:08 -05:00 |
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7ca2dcac62
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Merge pull request #4034 from jorge-ramirez-upm/correct-fix-ave-correlate-long
Small correction to fix/ave/correlate/long to show the right output after a restart
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2024-01-08 17:01:22 -05:00 |
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1b6dc1fe8c
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Small correction to fix/ave/correlate/long to show the right output after a restart
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2024-01-07 18:38:47 +01:00 |
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43642a6040
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Kokkos 4 checks for compatible compilers so this is no longer needed.
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2024-01-05 02:51:41 -05:00 |
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1e9eb933be
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Merge pull request #4031 from stanmoore1/kk_pace_opt
Optimize Kokkos PACE pair style for GPUs
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2024-01-05 02:48:45 -05:00 |
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9d95c51b0b
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Merge branch 'develop' into kk_pace_opt
# Conflicts:
# src/ML-PACE/compute_pace.cpp
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2024-01-04 21:08:50 -05:00 |
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0e2a065f6b
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Merge pull request #4003 from stanmoore1/kk_half_thread
Thread over neighbors in addition to atoms when using a half neighlist
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2024-01-04 21:04:31 -05:00 |
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3076f1c5f8
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Merge pull request #4018 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2024-01-04 17:47:23 -05:00 |
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e26a762f88
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improve compatibility of oneapi.cmake preset
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2024-01-04 11:21:38 -05:00 |
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9d7582ec1b
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Small tweak for readability
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2024-01-03 16:59:11 -07:00 |
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55784019f7
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Fix CPU issue
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2024-01-03 16:46:06 -07:00 |
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e00fc992fc
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skip python tests using numpy that fail randomly on macOS
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2024-01-03 15:10:37 -07:00 |
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4fbb913425
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skip python tests using numpy that fail randomly on macOS
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2024-01-03 15:07:41 -07:00 |
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66a5f56682
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whitespace
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2024-01-03 14:13:11 -07:00 |
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377450882e
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Port changes to pair_pace_extrapolation_kokkos, unify code
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2024-01-03 14:10:29 -07:00 |
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5020861cbc
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Fix compiler warnings
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2024-01-03 13:22:52 -07:00 |
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817c7bac18
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Optimize Kokkos PACE pair style for GPUs
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2024-01-03 10:11:30 -07:00 |
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c1446ddd92
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improve error messages
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2024-01-02 11:02:59 -05:00 |
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ded160cd41
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Generalizing fix update/special/bonds for pair hybrid
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2023-12-31 10:49:59 -07:00 |
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9546fd89e5
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adjust heading levels
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2023-12-23 12:16:53 -05:00 |
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05bbb94345
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add graph to show relation between branches and versions of LAMMPS
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2023-12-23 12:06:38 -05:00 |
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5d9f384338
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recreate graphvis images with graphviz 8.1
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2023-12-23 11:58:40 -05:00 |
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