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a43b24781c
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Merge branch 'develop' into mliappy_unified
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2022-05-20 11:26:54 -06:00 |
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9a322b5a2a
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Update Al example script, add ghostneigh example
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2022-05-20 11:09:59 -06:00 |
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2044a9ef97
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Change neigh_modify every to 20
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2022-05-20 11:09:01 -06:00 |
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ac3fc35482
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Update InP example scripts
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2022-05-20 11:08:32 -06:00 |
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0b3c7514fa
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Implement second interaction layer (ghost neighs)
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2022-05-20 11:07:06 -06:00 |
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75df9d4f2c
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Merge pull request #3271 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-05-19 13:27:28 -04:00 |
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7b0c7c04ed
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address sphinx issues and make command list consistently list all min styles
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2022-05-19 12:21:06 -04:00 |
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2138aea01f
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Merge branch 'two-command-tables' into collected-small-changes
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2022-05-19 12:16:37 -04:00 |
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7e75b7bff5
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whitespace
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2022-05-19 12:16:31 -04:00 |
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5990241fbe
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refactor min_style spin doc page
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2022-05-19 09:13:47 -06:00 |
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eb4c1cd14f
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update attempt to hide hwloc pci bus warnings
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2022-05-19 07:28:57 -04:00 |
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361e303177
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fix cut-n-paste error
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2022-05-19 04:14:31 -04:00 |
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898eda794c
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minor updates
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2022-05-19 00:06:11 -04:00 |
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5ac8e5639a
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more information about compiling LAMMPS on windows
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2022-05-19 00:06:00 -04:00 |
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cb2126f313
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2022-05-18 23:21:52 -04:00 |
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0c73c9307f
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Add configurations for Intel Compilers on Windows
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2022-05-18 23:20:57 -04:00 |
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c0a8458d89
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remove unused class members
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2022-05-18 22:06:31 -04:00 |
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b5830aae83
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suppress excessive warnings and undesired aborts with Intel LLVM compiler
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2022-05-18 21:43:09 -04:00 |
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fa6c81849b
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split Command table into two tables
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2022-05-18 16:26:58 -06:00 |
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d323b7817d
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put back some whitespace
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2022-05-18 14:59:15 -04:00 |
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eb3ee96b9c
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also apply 2 atom minimum to balance() and packing atom IDs
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2022-05-18 14:22:43 -04:00 |
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bfd6efcedb
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no need to sort dump if there are less than 2 atoms
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2022-05-18 13:48:06 -04:00 |
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c16f40eb7c
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don't enable OpenMP together with CUDA for KOKKOS by default
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2022-05-18 12:23:38 -04:00 |
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acbeae075a
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no need to suppress nvcc warnings about pragmas with Clang as host compiler
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2022-05-18 12:17:06 -04:00 |
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4f45ae2ef6
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improve support for intel compilers on windows
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2022-05-18 09:14:18 -04:00 |
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5559491d7b
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add missing overrides
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2022-05-18 09:13:52 -04:00 |
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ba0efbef31
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include presets for intel compiler names on windows
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2022-05-18 09:13:37 -04:00 |
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7646592f05
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recognize the new LLVM based intel compiler as intel compiler
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2022-05-18 08:54:26 -04:00 |
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02908f0468
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modernize MKL FFT interface
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2022-05-18 08:42:40 -04:00 |
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6475d4b956
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Skip Fortran unittests if no Fortran MPI support is found
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2022-05-18 07:16:16 -04:00 |
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d54f97736e
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whitespace
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2022-05-18 06:32:52 -04:00 |
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1466620750
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update googletest to the latest github commit
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2022-05-18 06:09:42 -04:00 |
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baa48946e5
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add comment to please CodeQL
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2022-05-18 00:56:10 -04:00 |
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e7b9d03573
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crank up epsilon for tip4p/cut styles some more
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2022-05-18 00:28:42 -04:00 |
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d8b37601a8
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Merge pull request #3262 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-05-18 00:11:05 -04:00 |
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d94bcd043b
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enforce using a single thread with Kokkos and SNAP or PACE
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2022-05-17 23:42:24 -04:00 |
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15a727a7ff
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avoid segfaults with Kokkos threads
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2022-05-17 23:41:46 -04:00 |
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e94275391c
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Merge branch 'develop' into collected-small-changes
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2022-05-17 22:10:15 -04:00 |
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935c9a02d7
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Merge pull request #3267 from athomps/born-rotated
Added Python wrapper that handles rotations to and from LAMMPS frame
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2022-05-17 19:52:52 -04:00 |
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55e0af930b
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Merge pull request #3269 from yury-lysogorskiy/master
Update ML-PACE installation to v.2021.10.25.fix version
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2022-05-17 19:50:49 -04:00 |
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a5171beacd
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make lammps-shell test compatible with MULTI-CONFIG CMake builders
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2022-05-17 18:26:27 -04:00 |
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72209b0617
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Merge pull request #3258 from akohlmey/create-atoms-mesh
Create atoms from STL mesh
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2022-05-17 18:11:41 -04:00 |
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899764c00c
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Merge pull request #3268 from akohlmey/update-kappa-example
Update KAPPA example
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2022-05-17 17:18:45 -04:00 |
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cebbd471cf
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tweak unit test epsilon for portability to MacOS /w ARM
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2022-05-17 17:15:42 -04:00 |
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8ffe2a206c
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Update ML-PACE installation to v.2021.10.25.fix version
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2022-05-17 22:41:43 +02:00 |
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f9efa426a7
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Merge pull request #3256 from lammps/delete-atoms-exact
Delete atoms exactly by fraction or count
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2022-05-17 16:25:21 -04:00 |
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ae979aca4e
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consistently use prefactor instead of pre-factor (the former was more common)
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2022-05-17 16:20:10 -04:00 |
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38d7fcee92
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correct and update create_atoms mesh documentation
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2022-05-17 16:16:32 -04:00 |
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e7d072c593
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add sanity check on radscale value, set radius also for quasi-random mode
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2022-05-17 16:15:46 -04:00 |
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d487ab10e2
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doc page and unittest tweaks
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2022-05-17 12:00:40 -06:00 |
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