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923caf6281
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Update CMake
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2022-10-04 14:14:45 -06:00 |
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f9f9e44f2d
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Update Kokkos library in LAMMPS to v3.7.0
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2022-10-04 14:04:40 -06:00 |
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dd072f7e08
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Merge pull request #3473 from TerrySuun/develop
Added quartic function for explicit pair interaction in pair_style list.
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2022-10-04 13:27:36 -04:00 |
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3ff203b705
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add unit test for pair style list comparing it to pair lj/cut + harmonic/morse bonds
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2022-10-04 07:03:13 -04:00 |
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f2b3d8e8c3
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use morse interaction energy from bond style morse not pair style morse
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2022-10-04 07:02:44 -04:00 |
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4a06559da5
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update docs
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2022-10-04 05:18:42 -04:00 |
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74d5893dd9
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enable and apply clang-format
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2022-10-04 05:06:31 -04:00 |
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6a97ca2468
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better error checking and reporting
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2022-10-04 05:02:46 -04:00 |
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a3c676015b
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store squared cutoff as documented
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2022-10-04 04:13:42 -04:00 |
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5508c7f25e
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Bug fix for pair_style list quartic.
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2022-10-04 13:27:32 +08:00 |
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ed8e317ef6
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Added quartic function for explicit pair interaction in pair_style list.
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2022-10-04 10:40:32 +08:00 |
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2970a2140f
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Merge pull request #3468 from akohlmey/collected-small-changes
Collected small changes
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2022-10-03 09:37:29 -04:00 |
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d7ff6337ed
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refactor fix ave/time to use array of struct
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2022-10-02 14:48:53 -04:00 |
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39ff5c5722
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remove unused enums
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2022-10-02 14:48:17 -04:00 |
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c777434b72
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use kcal consistently
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2022-10-01 21:05:16 -04:00 |
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39ea6ef30e
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make \AA macro available in :math: for HTML and PDF
use the (newly redefined) \AA macro for Angstrom symbol throughout
instead of either \mathring{A} or AA
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2022-10-01 20:58:48 -04:00 |
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69ca7105ef
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provide some more details about typesetting special characters and math
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2022-10-01 20:41:48 -04:00 |
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aac61cbabb
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test more /chunk computes
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2022-10-01 18:01:17 -04:00 |
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1eedec11df
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Merge branch 'test-compute-chunk' into collected-small-changes
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2022-10-01 15:05:59 -04:00 |
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3980344b67
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add tests for compute property/chunk angmom/chunk ,com/chunk, dipole/chunk
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2022-10-01 15:05:33 -04:00 |
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eeff6aa06c
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make sure to always look up the region to avoid null pointer dereference
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2022-10-01 13:35:02 -04:00 |
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b9cc150f44
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add unit test for chunks
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2022-10-01 10:39:23 -04:00 |
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27d9e313f5
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convert compute chunk/spread/atom
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2022-09-30 21:42:04 -04:00 |
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bbc08bbf1f
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make capitalization consistent
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2022-09-30 19:53:11 -04:00 |
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c61b356a71
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clarify LJ energy function component of the quartic bond style
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2022-09-30 19:48:56 -04:00 |
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f136bcbef7
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Merge pull request #3465 from weinbe2/feature/snap-packed-idx
Packed Clebsch-Gordon look-up tables for SNAP/Kokkos
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2022-09-30 17:35:10 -04:00 |
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2538929d76
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update tests for recent changes and with more death tests.
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2022-09-30 15:06:46 -04:00 |
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cbe83701c1
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better checking for valid data for format style variables
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2022-09-30 15:06:25 -04:00 |
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b48868d70b
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better document format style variable behavior
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2022-09-30 15:05:56 -04:00 |
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172106717d
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must match the entire string
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2022-09-30 15:05:41 -04:00 |
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a9701f54cb
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HIP tuning
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2022-09-30 14:53:37 -04:00 |
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6669b493a4
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Merge branch 'develop' of https://github.com/lammps/lammps into feature/snap-packed-idx
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2022-09-30 13:18:27 -04:00 |
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08acd321f1
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add more dedicated tests for format style variables
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2022-09-30 09:58:05 -04:00 |
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ec0bc5aa5e
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improve detection of invalid format strings. allow to replace format style variables
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2022-09-30 09:57:42 -04:00 |
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fce0877cac
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update and remove obsolete parts
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2022-09-30 09:49:57 -04:00 |
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038ad3a038
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portability improvement
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2022-09-30 09:02:14 -04:00 |
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afc35aa7b0
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Merge pull request #3462 from akohlmey/pdlammps-howto
Add peridynamics howto document
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2022-09-29 14:33:46 -04:00 |
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09948f11be
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make equation references explicit since .. math:: + 🏷️ does not work with latex
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2022-09-29 13:54:09 -04:00 |
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6962b43e70
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Pack idxcg_block in with idxz
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2022-09-29 09:56:20 -07:00 |
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60f73b33bf
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Merge branch 'develop' into feature/snap-packed-idx
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2022-09-29 09:50:33 -07:00 |
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c6eb6d858b
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implement numbered equations and equation references
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2022-09-29 12:04:43 -04:00 |
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96c0d39be2
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Merge branch 'develop' into pdlammps-howto
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2022-09-29 10:42:34 -04:00 |
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f78c350fa8
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Merge pull request #3459 from akohlmey/collected-small-changes
Collected small changes and updates
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2022-09-29 10:39:17 -04:00 |
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c068c226cc
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consolidate fortran test keeper modules into a single module
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2022-09-29 09:47:40 -04:00 |
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494821725e
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Merge pull request #3463 from wmbrownIntel/gpu_timer_hostview_fix
GPU Package - OpenCL Timer Fix and Unnecessary Device Allocation Fix
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2022-09-29 08:56:48 -04:00 |
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8e073c3335
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reference the Howto from the rest of the manual. Spelling fixes.
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2022-09-29 07:43:01 -04:00 |
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777a074744
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Convert PDLAMMPS user doc from latex to sphinx
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2022-09-29 06:57:52 -04:00 |
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fb675028b9
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whitespace
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2022-09-29 02:42:11 -04:00 |
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71464d8314
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GPU Package: Fixing logic in OpenCL backend that could result in unnecessary device allocations.
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2022-09-28 22:30:09 -07:00 |
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6e34d21b24
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GPU Package: Switching back to timer disabling with multiple MPI tasks per GPU. Logic added to prevent mem leak.
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2022-09-28 21:02:16 -07:00 |
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