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db61bf609b
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plug memory leaks in couple examples
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2023-01-25 21:48:29 -05:00 |
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015fa4cb0a
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update embedded docs
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2023-01-25 21:44:04 -05:00 |
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62f6f91146
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minor typo and rewording
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2023-01-25 21:42:37 -05:00 |
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e163b0b1d7
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portability improvements for Solaris/OpenIndiana
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2023-01-25 21:40:23 -05:00 |
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169a886898
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cannot test PYTHON package if it is not installed
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2023-01-25 21:37:22 -05:00 |
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cbd276c49d
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correct prototype for documentation
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2023-01-25 21:32:03 -05:00 |
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183c6c06ff
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small tweaks to the "breadcrumbs" part of the theme to avoid double inserting a separation character
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2023-01-25 21:28:18 -05:00 |
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93a46da58e
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add image to the cover page of the PDF version of the manual
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2023-01-25 21:24:27 -05:00 |
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6b6a47bd3c
|
Small tweaks
|
2023-01-25 21:21:08 -05:00 |
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4a0a98a0fd
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Small bugfixes for Kokkos
|
2023-01-25 21:20:59 -05:00 |
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369ea4fd26
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Add this
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2023-01-25 21:17:30 -05:00 |
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d63c002bf5
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Use group for Kokkos nvt temp compute
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2023-01-25 21:17:22 -05:00 |
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0fafe34008
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import updates to library plugin loader from upstream
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2023-01-13 05:21:33 -05:00 |
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812363fb99
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lammpsplugin bugfix from Stan
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2023-01-12 18:24:04 -05:00 |
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b40e0be1c9
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reset to current state of the library interface and remove parts from upstream that have crept in
|
2023-01-12 12:08:00 -05:00 |
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ccef293161
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remove obsolete comment
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2023-01-11 22:11:53 -05:00 |
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4b0de87813
|
silence compiler warning
|
2023-01-11 21:59:35 -05:00 |
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fa22aef31b
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Fix obscure bug in Kokkos neigh list build
|
2023-01-11 21:53:16 -05:00 |
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cb7544a615
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import modernization from upstream
|
2023-01-11 21:41:58 -05:00 |
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a9be4906b7
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import safer ghost cutoff determination for manybody GPU styles from upstream
|
2023-01-11 21:41:43 -05:00 |
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6f36d21a04
|
GPU library updates
|
2023-01-11 21:34:42 -05:00 |
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c55a15c4dc
|
make AWPMD compatible with MSVC and c++-linalg on Windows
|
2023-01-11 21:23:03 -05:00 |
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8f01dad1a9
|
add tools/tabulate
|
2023-01-11 21:21:51 -05:00 |
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3cee69a077
|
correct Kokkos device/arch info ouput in CMake summary
|
2023-01-11 18:15:56 -05:00 |
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69ffe71595
|
update unit tests for code corrections
|
2023-01-11 07:45:50 -05:00 |
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16fa033111
|
fix issues with bundled meam/spline potentials
|
2023-01-11 06:40:54 -05:00 |
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8e494aa771
|
updates and bugfixes for liblammpsplugin plugin loader for LAMMPS shared lib
|
2023-01-11 06:11:46 -05:00 |
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f8de1b1a75
|
use official API for utils::logmesg(), stricter/consistent checking for integer and floats
|
2023-01-11 05:54:35 -05:00 |
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de89a25a25
|
final CMake sync with upstream
|
2023-01-11 05:03:00 -05:00 |
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293d0cdb58
|
fix typo
|
2023-01-11 01:26:54 -05:00 |
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|
|
011f2651ee
|
update
|
2023-01-11 01:26:48 -05:00 |
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|
a8d3c43a77
|
update version
|
2023-01-11 01:26:35 -05:00 |
|
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|
c19641f8b3
|
synchronize CMake scripting with upstream
|
2023-01-11 01:04:32 -05:00 |
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6596b343ff
|
sync docs with fire minimizer code features
|
2023-01-10 21:55:56 -05:00 |
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b6dbb0330c
|
update list of commands in pygments LAMMPS lexer
|
2023-01-10 21:55:56 -05:00 |
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|
0dd138666a
|
update for accelerated versions
|
2023-01-10 21:55:56 -05:00 |
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|
33b9fec150
|
synchronize sphinx configuration with upstream
|
2023-01-10 21:55:56 -05:00 |
|
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|
32b020a165
|
Increase communication cutoff for TIP4P pair styles, if needed
This avoids error of H atom not found when the O atom is a ghost.
|
2023-01-10 21:55:56 -05:00 |
|
|
|
c1db230331
|
Fix bug in Kokkos ReaxFF on GPUs
|
2023-01-10 21:55:56 -05:00 |
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|
|
254c052ecc
|
Fix GPU tag issues in other Kokkos styles
|
2023-01-10 21:55:56 -05:00 |
|
|
|
8e889dfa7c
|
offset is not used (by construction of the potential)
|
2023-01-10 21:55:55 -05:00 |
|
|
|
5b6a52a646
|
correct suffix handling with compute fep
|
2023-01-10 21:55:55 -05:00 |
|
|
|
55f56deb63
|
bugfix for minimization with KOKKOS when using fix box/relax
|
2023-01-10 21:55:55 -05:00 |
|
|
|
bfe127a720
|
cosmetic
|
2023-01-10 21:55:55 -05:00 |
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|
|
d95c8911a3
|
tweak intel compiler settings
|
2023-01-10 21:55:55 -05:00 |
|
|
|
0380f9d854
|
consistently prefix deep_copy() with Kokkos::
|
2023-01-10 21:55:55 -05:00 |
|
|
|
71b1d60363
|
bugfix for gaussian bond/angle styles to avoid premature truncation of potential
|
2023-01-10 21:55:55 -05:00 |
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|
|
8b1f92fabd
|
better error handling when reading table files
|
2023-01-10 21:55:55 -05:00 |
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|
419af0cf28
|
dead code removal
|
2023-01-10 21:55:45 -05:00 |
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|
9030c59932
|
bugfix for nm/cut argument parsing
|
2023-01-10 21:55:21 -05:00 |
|
