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72e859acf8
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New pair-style ylz added to ASPHERE package
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2022-10-14 18:52:34 +08:00 |
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0b17654bee
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New pair-style ylz added to ASPHERE package
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2022-10-13 13:45:09 +08:00 |
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77740c4f07
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Merge pull request #3482 from stanmoore1/slabcorr
Fix issue with KSpace slab correction energy with non-neutral systems
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2022-10-11 21:12:38 -04:00 |
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d499c2f61b
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Merge pull request #3474 from stanmoore1/kk_update_3.7
Update Kokkos library in LAMMPS to v3.7.0
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2022-10-11 16:30:19 -04:00 |
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1e6321a1e9
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Update INTEL package
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2022-10-11 11:17:03 -06:00 |
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955b615e1e
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Fix undef var
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2022-10-11 10:36:22 -06:00 |
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01c022f83d
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Fix variable definition
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2022-10-11 10:10:27 -06:00 |
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877f4e7e29
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Fix issue with KSpace slab correction energy with non-neutral systems
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2022-10-11 09:43:18 -06:00 |
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18f91bc565
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Merge pull request #3480 from aliehlen/dielectic-doc-updates
Documentation updates for DIELECTRIC package
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2022-10-10 19:38:16 -04:00 |
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3e1acfc500
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Update Kokkos Arch in docs
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2022-10-10 16:29:55 -06:00 |
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11111d1b88
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.7
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2022-10-10 15:41:43 -06:00 |
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26f05b336f
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Merge pull request #3477 from stanmoore1/kk_bugfixes
Fix several minor issues
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2022-10-10 17:27:47 -04:00 |
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1bc16d8a78
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fix spelling and table format issues. re-wrap paragraphs in doc sources.
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2022-10-10 17:26:13 -04:00 |
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a38054cf32
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change area_per_patch to area/patch
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2022-10-10 16:03:09 -05:00 |
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c113253e2d
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.7
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2022-10-10 13:44:02 -07:00 |
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5c82c8a8a3
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improve error messages
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2022-10-10 16:37:20 -04:00 |
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185639f077
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must use utils::inumeric() for parsing integers
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2022-10-10 16:37:04 -04:00 |
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aea3421311
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whitespace fixes
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2022-10-10 15:26:40 -04:00 |
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1fb07387b9
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Merge pull request #3479 from yury-lysogorskiy/feature/pace-al
BUGFIX: address issue with compilation KOKKOS + pace/extrapolation
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2022-10-10 14:57:13 -04:00 |
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0f33ff1fc1
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Avoid using a host pointer in device code
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2022-10-10 12:08:31 -06:00 |
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ba45678528
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DIELECTRIC package doc and example updates
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2022-10-10 11:04:04 -05:00 |
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d834d5cc15
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make sure gmres and icc have same kspace flag behavior
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2022-10-10 11:04:04 -05:00 |
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b56df94b34
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first attempt at adding a default kspaceflag to gmres
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2022-10-10 11:04:04 -05:00 |
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be208f037d
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quick doc updates
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2022-10-10 11:04:04 -05:00 |
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b3fa2b7c4f
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update of DIELECTRIC package documentation and examples
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2022-10-10 11:03:52 -05:00 |
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341bb57555
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Update Install.py
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2022-10-10 08:45:33 -07:00 |
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c7560a63e3
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BUGFIX: address issue with compilation KOKKOS + pace/extrapolation (in wigner_3j.hpp) by moving #include "wigner_3j.hpp" from ace_clebsch_gordan.h to .cpp
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2022-10-10 14:14:09 +02:00 |
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1e1311cf40
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Merge pull request #3478 from wmbrownIntel/gpu_init_fix
GPU Package Initialization Fixes
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2022-10-09 17:57:12 -04:00 |
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0998888947
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Merge pull request #3456 from akohlmey/fix-cmake-python-install
Update "make install" for CMake to use pip for building/installing the LAMMPS python module
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2022-10-08 17:21:24 -04:00 |
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50263021b6
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must check for DESTDIR environment variable during "make install" NOT during configuring
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2022-10-08 16:17:57 -04:00 |
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878c56da69
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revert to using --prefix, but only use --root when DESTDIR is set
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2022-10-08 15:39:03 -04:00 |
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e661297838
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move pointer initialization to initializer list. modernize error messages.
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2022-10-08 11:33:38 -04:00 |
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90b590dd3b
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synchronize intel compiler flag tweaks with cmake, turn off one more warning
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2022-10-08 10:54:33 -04:00 |
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5582dbc3d3
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handle the case of using -pk pair/only on
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2022-10-08 10:33:08 -04:00 |
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7c9666798e
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whitespace
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2022-10-08 09:34:20 -04:00 |
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7551c0a3ca
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GPU Package: Documenting some additional preprocessor flags, updating oneapi Makefile.
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2022-10-07 22:44:21 -07:00 |
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4ce966e500
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Prevent segfault from wild pointer
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2022-10-07 15:50:31 -07:00 |
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f70ac64c5d
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Fix obscure bug in Kokkos neigh list build
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2022-10-07 16:25:38 -06:00 |
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60c12540db
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Merge branch 'develop' into fix-cmake-python-install
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2022-10-07 17:04:29 -04:00 |
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5a98a38e24
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GPU Package: Switching to parallel GPU initialization / JIT compilation.
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2022-10-07 13:25:14 -07:00 |
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f715f174bb
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GPU Package: Print OCL platform name to screen when multiple platforms
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2022-10-06 21:40:42 -07:00 |
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079351e081
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Don't unnecessarily reissue package command in post_create() via suffix
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2022-10-06 21:30:54 -07:00 |
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a6a39d47e1
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Fixing potential issues with automatic splitting of accelerators for NUMA.
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2022-10-06 20:48:02 -07:00 |
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e9f39f85d2
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Fixing issue where shared main memory property only set for NVIDIA devices.
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2022-10-06 20:05:33 -07:00 |
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967c84cb69
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Merge pull request #3470 from hammondkd/fortran-further-tinkering
Further extending the Fortran interface
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2022-10-05 21:20:06 -04:00 |
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7157643fdd
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Merge pull request #3315 from yury-lysogorskiy/feature/pace-al
ML_PACE with extrapolation grade / active learning
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2022-10-05 20:16:13 -04:00 |
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3a4d4b0756
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Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
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2022-10-05 14:30:30 -05:00 |
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e3b5514b62
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I just learned that FORALL is obsolescent in Fortran 2018; removed
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2022-10-05 14:30:02 -05:00 |
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723255bf7e
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Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
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2022-10-05 10:52:36 -04:00 |
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80da4c307c
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silence compiler warnings, avoid integer or buffer overflows
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2022-10-05 10:52:17 -04:00 |
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