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99ae866973
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add Kokkos introspection. correct package names.
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2021-01-16 00:57:46 -05:00 |
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a647c236d0
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make categories contain lists instead of strings as we may have multiple supported settings
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2021-01-16 00:56:27 -05:00 |
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a644375afa
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make code python2/3 compatible
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2021-01-16 00:23:44 -05:00 |
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efda7559c0
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Merge branch 'master' into accelerator-introspection
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2021-01-16 00:15:07 -05:00 |
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2a508ee976
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Merge pull request #2555 from ndtrung81/gpu-makefiles
Improvements to the GPU library Makefiles
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2021-01-15 14:25:19 -05:00 |
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5e6411ea5a
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Merge pull request #2514 from oywg11/tersoff-shift
Add a shift option to most Tersoff potential variants
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2021-01-15 13:59:56 -05:00 |
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8060a750d4
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Merge pull request #2556 from akohlmey/eam-he-pair-style
Add eam/he pair style for modeling He bubbles in metals
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2021-01-15 12:34:59 -05:00 |
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6d1babfe89
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correct reference for eam/he publication
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2021-01-15 11:59:21 -05:00 |
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d501fd7e29
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simplify description of the HE EAM file format
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2021-01-15 11:43:46 -05:00 |
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ff1a7080a8
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whitespace
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2021-01-14 14:34:00 -05:00 |
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fef1816927
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Merge branch 'whitespace-fix' into eam-he-pair-style
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2021-01-14 14:33:38 -05:00 |
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537019f91f
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Made Nvidia.makefile and Opencl.makefile more compact, stored their older version
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2021-01-13 22:52:01 -06:00 |
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57db3631e5
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Added Makefile.cuda for CUDA and Makefile.opencl for OpenCL, similar to what has been done in Makefile.hip for HIP
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2021-01-13 22:50:32 -06:00 |
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a3d21297bc
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complete integration of eam/he pair style into manual
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2021-01-13 22:37:29 -05:00 |
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59ef2e17ea
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add eam/he pair style to distribution
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2021-01-13 22:24:44 -05:00 |
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84ca5b53e3
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Moved hBN_shift example to ./examples/tersoff and removed ./examples/USER/misc/tersoff_shift
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2021-01-13 19:28:13 -07:00 |
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7bff94910f
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Created new set of tests for Tersoff variants
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2021-01-13 17:05:26 -07:00 |
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b28f6cb8ca
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Removed some tersoff variants from threebody test set
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2021-01-13 16:49:36 -07:00 |
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2c26f9d14d
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Merge branch 'whitespace-fix' into accelerator-introspection
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2021-01-12 20:26:46 -05:00 |
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22bf810b63
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recover current package names. this will become simpler once #2525 is implemented
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2021-01-12 20:23:57 -05:00 |
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702de49f59
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add documentation for added keyword and library interface functions
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2021-01-12 20:11:38 -05:00 |
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3d3590f02d
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add c-library interface and export to python
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2021-01-12 20:10:47 -05:00 |
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9ff011728c
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Merge pull request #2553 from jrgissing/class2_improper_bug
write_data bugfix for nonzero class2 impropers
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2021-01-12 16:40:04 -05:00 |
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2b1a93bd15
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expand accelerator output options
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2021-01-11 23:18:10 -05:00 |
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56909e88b1
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implement accelerator introspection for GPU package
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2021-01-11 17:03:23 -05:00 |
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1f23fd4829
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convert back to degrees when writing class 2 impropers
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2021-01-11 15:39:12 -05:00 |
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c5298c24be
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start creating API for querying accelerator package features
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2021-01-11 11:08:22 -05:00 |
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4758e43a2e
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add support for setting -DLMP_GPU when the GPU package is installed
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2021-01-11 10:18:09 -05:00 |
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1f8faeda5b
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Merge branch 'whitespace-fix' into tersoff-shift
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2021-01-11 09:50:24 -05:00 |
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c779b749b5
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benchmark test for the optimized codes
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2021-01-11 16:26:06 +02:00 |
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cbca189490
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Merge branch 'master' into tersoff-shift
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2021-01-11 04:30:11 -05:00 |
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412d1c1b72
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rebless unit test data for tersoff shift bugfix
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2021-01-11 04:21:23 -05:00 |
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c21ec5f7e8
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attempt to reduce the negative performance impact of adding the shift option
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2021-01-11 04:20:43 -05:00 |
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ab3fdc718d
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pass local tests
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2021-01-11 10:33:26 +02:00 |
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eec0cc4921
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clean the codes
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2021-01-11 08:48:40 +02:00 |
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86264c85a5
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eliminating the discrepancies
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2021-01-11 08:43:15 +02:00 |
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b15bb11334
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remove trailing whitespace
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2021-01-08 12:26:04 -05:00 |
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102a6eba79
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Merge pull request #2506 from lammps/fft-flip-sign
Flip sign convention for FFTs used by KSpace methods
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2021-01-08 12:09:34 -05:00 |
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acb7cab150
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whitespace
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2021-01-07 21:52:09 -07:00 |
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91252176af
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Cleanup
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2021-01-07 21:49:25 -07:00 |
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7abab6dd0f
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Fix bug in Kokkos PPPM per-atom introduced by 985fc86aa3
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2021-01-07 21:36:59 -07:00 |
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99ecefca63
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Don't use the enum in fft3d_kokkos.cpp so as to match fft3d.cpp
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2021-01-07 11:16:57 -07:00 |
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21a0d26c4a
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cuFFT uses reverse notation
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2021-01-07 11:08:48 -07:00 |
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77b19b7ce5
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Merge branch 'master' into fft-flip-sign
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2021-01-07 10:16:26 -07:00 |
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dec574babf
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Flip sign in pppm_kokkos
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2021-01-07 09:52:40 -07:00 |
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21bffd5258
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Fix compile error
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2021-01-07 08:48:41 -07:00 |
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3c36737607
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Merge pull request #2547 from akohlmey/collected-small-changes
Collected small fixes and code formatting updates
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2021-01-06 11:13:49 -05:00 |
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cf841e99c4
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change '){' tp ') {'
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2021-01-05 15:45:52 -05:00 |
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e42845799d
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more consistent formatting for conditionals and loops
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2021-01-05 15:42:35 -05:00 |
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ae3bcff4b6
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Merge branch 'master' into collected-small-changes
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2021-01-05 15:24:00 -05:00 |
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