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530e5d5c14
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Remove NEWTON_OFF
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2022-06-30 12:56:08 -06:00 |
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d7c4a495ca
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Force lambda = 0 if threebody_flag is false
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2022-06-30 12:10:17 -06:00 |
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025d465ab7
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more debugging on dipole induce
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2022-06-30 11:44:31 -06:00 |
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d1d51636a7
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fix typo
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2022-06-30 11:19:38 -06:00 |
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8f524cde33
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Merge branch 'fix-mdi-aimd-enhance' of github.com:lammps/lammps into fix-mdi-aimd-enhance
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2022-06-30 11:17:19 -06:00 |
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aebf53679e
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add Python/MDI info the examples/mdi/README
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2022-06-30 11:17:13 -06:00 |
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d327a4c512
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whitespace
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2022-06-30 05:57:52 -04:00 |
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0ae6f1c30e
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Merge pull request #3322 from akohlmey/collected-small-fixes
Collected small fixes
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2022-06-29 18:03:08 -04:00 |
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7546955046
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optimizations to input class for reading very long lines
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2022-06-29 15:10:03 -06:00 |
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533a56404a
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add more unit tests for boolean expressions
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2022-06-29 16:45:28 -04:00 |
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8d8f7983fb
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fix bug in recent bugfix
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2022-06-29 16:45:11 -04:00 |
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bb3cd71e77
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Merge branch 'develop' into collected-small-fixes
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2022-06-29 16:43:47 -04:00 |
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0156efc70f
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Merge pull request #3319 from lammps/boolean-bug
Boolean bug fix
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2022-06-29 15:26:11 -04:00 |
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f273a28a2a
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whitespace
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2022-06-29 12:26:16 -04:00 |
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646fe885c2
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Merge branch 'develop' into boolean-bug
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2022-06-29 12:25:44 -04:00 |
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137dc6243e
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whitespace
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2022-06-29 12:25:15 -04:00 |
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793069d8eb
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update and expand unit tests for if() command boolean evaluation
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2022-06-29 12:24:43 -04:00 |
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1fabd5a56b
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change boolean = single string to an error
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2022-06-29 07:49:22 -06:00 |
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6a37a75bcf
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add compute_pace_atom.rst
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2022-06-29 15:18:39 +02:00 |
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f8ddeb033c
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change default is_dump_extrapolative_structures=false
add pair_pace.rst
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2022-06-29 14:38:37 +02:00 |
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8d272db37a
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whitespace
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2022-06-29 05:14:04 -04:00 |
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7317c5de38
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Merge branch 'develop' into collected-small-fixes
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2022-06-29 05:13:24 -04:00 |
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7af48c3156
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Merge pull request #3317 from stanmoore1/bugfixes
KOKKOS Bugfixes
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2022-06-29 05:09:23 -04:00 |
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9a05cd3e98
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Fix gramatical errors
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2022-06-28 16:59:32 -06:00 |
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4db7f91c48
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Use utils::logical() to parse arguments.
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2022-06-28 16:52:57 -06:00 |
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1dc71ef3e3
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better error strings
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2022-06-28 16:38:51 -06:00 |
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e4e9b2e49a
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more consistency checks
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2022-06-28 16:37:04 -06:00 |
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e8c2dcc693
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Fix doc example and doc note.
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2022-06-28 16:25:35 -06:00 |
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4a2182ae84
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Rename threebody_on to threebody_flag
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2022-06-28 16:22:25 -06:00 |
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ae235b1ef5
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Boolean expression corner case
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2022-06-28 16:19:06 -06:00 |
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1fe7fdc7d6
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Add more missing Kokkos data movement
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2022-06-28 15:04:10 -06:00 |
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6549ba16bf
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debugging of dipole iterations
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2022-06-28 13:35:49 -06:00 |
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373c719f4f
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make compilation settings consistent with CMake
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2022-06-28 15:22:54 -04:00 |
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56e1207024
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Add missing GPU <--> CPU data transfer in minimize Kokkos
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2022-06-28 12:03:34 -06:00 |
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03962ba0f4
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fix spelling in MDI docs
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2022-06-28 13:58:42 -04:00 |
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56cb2f3077
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update external library version and md5sum
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2022-06-28 13:44:41 -04:00 |
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141d09ab9b
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Merge branch 'develop' into fix-mdi-aimd-enhance
# Conflicts:
# doc/src/fix_mdi_aimd.rst
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2022-06-28 13:38:43 -04:00 |
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7aabbba7ff
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whitespace
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2022-06-28 13:37:33 -04:00 |
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ae1a33aa5a
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update unit test
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2022-06-28 13:36:49 -04:00 |
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a279ab3860
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Prevent view bounds error when a proc has no atoms
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2022-06-28 11:32:48 -06:00 |
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f497afa763
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Small tweaks
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2022-06-28 08:51:42 -06:00 |
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192c80826b
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Fix small memory leak in SNAP
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2022-06-28 08:51:23 -06:00 |
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9bc1968e36
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Add missing grow to Kokkos unpack_exchange
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2022-06-28 08:51:07 -06:00 |
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f65bc76326
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Merge pull request #3305 from athomps/compute-grid-new
Compute grid for ML-SNAP
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2022-06-28 09:00:38 -04:00 |
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a9f3108f29
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whitespace
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2022-06-28 08:39:20 -04:00 |
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b165c2ca08
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add files to .gitignore after move to package
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2022-06-28 08:39:12 -04:00 |
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4097d295ce
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Skip three-body in OpenMP version
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2022-06-28 01:37:39 -06:00 |
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1d3f865d1b
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Initial changes to the doc
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2022-06-28 00:00:15 -06:00 |
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b1b580cc04
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Final tidying up
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2022-06-27 17:03:02 -06:00 |
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a8ba6db961
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Make the threebody loop optional
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2022-06-27 17:02:39 -06:00 |
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