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7824e43339
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Change Update::reset_timestep() API so that rerun can bypass the time depended fix check
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2022-02-27 11:35:34 -05:00 |
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014ad94479
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Fix rare bug in Kokkos with CUDA UVM
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2022-02-25 16:45:58 -07:00 |
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5ba6eb474c
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try to appease coverity scan
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2022-02-25 12:20:08 -05:00 |
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6e74d0a09a
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LAMMPS GridComm patch
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2022-02-25 08:13:16 +00:00 |
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4b7731e831
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update install.py script to build a wheel and install that
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2022-02-25 00:24:16 -05:00 |
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a14a616dc2
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make cythonize detection compatible with /bin/dash on ubuntu
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2022-02-24 21:26:20 -05:00 |
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44f884316b
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when updating ML-IAP due to adding/removing PYTHON we need to delete and re-add cythonize support
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2022-02-24 20:42:26 -05:00 |
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9a1c994a8e
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Merge branch 'develop' into rename_comm_forw_rev
# Conflicts:
# src/KOKKOS/comm_kokkos.cpp
# src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
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2022-02-22 16:45:06 -05:00 |
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04ec741f16
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Merge pull request #3142 from charlessievers/chem_snap
SNAP bik flag
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2022-02-22 16:29:39 -05:00 |
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07d456c8b2
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Merge pull request #3147 from stanmoore1/amd_hip_opt
Improvements from AMD to KOKKOS Package
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2022-02-22 16:06:28 -05:00 |
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b91788bf71
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no need to use default argument
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2022-02-21 22:12:26 -05:00 |
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66d7f55a20
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apply clang-format
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2022-02-21 22:12:13 -05:00 |
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de4a9f268e
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rename reverse communication calls
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2022-02-21 21:18:28 -05:00 |
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4c0192cae1
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rename forward communication functions for pair, fix, compute, and dump
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2022-02-21 21:15:10 -05:00 |
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4d9409dda9
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Whitespace
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2022-02-21 15:45:03 -07:00 |
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70c149805c
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Fix bugs in Kokkos tersoff
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2022-02-21 15:29:01 -07:00 |
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d1decfe15a
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More cleanup
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2022-02-21 14:31:50 -07:00 |
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afbcf5e694
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Remove early exit from blocking BuildLists
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2022-02-21 14:00:31 -07:00 |
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c2cec53701
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Merge branch 'develop' of github.com:lammps/lammps into amd_hip_opt
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2022-02-21 13:23:51 -07:00 |
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4a2dc4f14a
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Cleanup
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2022-02-21 13:11:37 -07:00 |
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e10ebf5236
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Fix typos
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2022-02-21 12:56:58 -07:00 |
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1268c8c6ad
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Update doc page and author contributions
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2022-02-21 12:44:53 -07:00 |
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78775a82f4
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Merge branch 'develop' into collected-small-changes
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2022-02-21 14:26:50 -05:00 |
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850f1a690c
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Tweak default
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2022-02-21 11:45:07 -07:00 |
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c725550fff
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Added in explicit reference column behaviour for bik rows
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2022-02-21 10:08:58 -08:00 |
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2a94d7a9a8
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Remove HIP_OPT defines in pair_reaxff_kokkos
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2022-02-21 11:07:35 -07:00 |
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a9c7d47072
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Found parenthesis error in compute_angles(). Now perfect fit with numdiff.
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2022-02-21 10:59:37 +01:00 |
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1dae118419
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Merged A. Thompson symmetric sheared. Added a bit more explicit comment on virial_addon computation.
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2022-02-21 09:40:22 +01:00 |
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67ffef094d
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Switch shear strain fields to symmetric
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2022-02-20 13:51:14 -07:00 |
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f205567fa6
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add born/matrix support to hybrid pair styles
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2022-02-20 07:15:11 -05:00 |
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e4027ba98a
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update example input files
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2022-02-20 06:35:35 -05:00 |
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c1dfd944af
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turn some warnings into errors and produce better error messages
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2022-02-20 06:07:39 -05:00 |
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60a6747c0e
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must propagate and check born_matrix_enable flag
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2022-02-20 05:51:51 -05:00 |
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bd48c49c2b
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enable and apply clang-format
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2022-02-20 05:51:16 -05:00 |
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7d79a7822b
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Merge branch 'develop' into Elastic_stress
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2022-02-20 05:28:42 -05:00 |
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a3c6d19599
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Merged comments modification in EXTRA-COMPUTE/compute_born_matrix from A. Thompson and G. Clavier.
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2022-02-20 11:22:20 +01:00 |
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c04f4a913f
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Thomas-Fermi
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2022-02-20 07:47:28 +00:00 |
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bc8d1e0f84
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Tweaked one comment
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2022-02-19 20:55:37 -07:00 |
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407df3127b
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Cleaned up source files
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2022-02-19 20:21:02 -07:00 |
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63a4210391
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Fix bug in history
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2022-02-19 08:33:47 -07:00 |
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d619477195
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Merge remote-tracking branch 'upstream/develop' into chem_snap
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2022-02-19 00:23:30 -08:00 |
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36edecd1e7
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Added in ability to keep bispectrum descriptors per atom instead of summed. (Useful for non linear models)
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2022-02-19 00:20:43 -08:00 |
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39f8ccdb42
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Fixing an overlooked merge conflict
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2022-02-18 15:33:26 -07:00 |
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642b1e25f6
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Updating to develop
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2022-02-18 13:58:38 -07:00 |
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0ecb9addb2
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Fix MPI issues
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2022-02-18 10:58:03 -07:00 |
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7087e78138
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Cleanup
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2022-02-18 10:23:34 -07:00 |
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5a95b35fb3
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Adding bondstyle restart and fixing a few labels
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2022-02-18 10:22:08 -07:00 |
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adbbad0c2d
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silence compiler warnings
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2022-02-18 12:13:26 -05:00 |
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c31d79c3a4
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add missing override keywords
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2022-02-18 12:06:06 -05:00 |
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43f5de4dbf
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Give the compiler some help
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2022-02-18 09:57:51 -07:00 |
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