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c091515427
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changed syntax for virial tallying in standard package fixes
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2021-01-21 15:12:16 -07:00 |
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b5525a19bc
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changes to files with THERMO_ENERGY mask in standard packages
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2021-01-21 13:56:50 -07:00 |
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dbb923e1b2
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Merge branch 'thermo-energy' of git+ssh://singsing.sandia.gov/~/lammps/git into thermo-energy
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2021-01-21 12:18:21 -07:00 |
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9decb3b37a
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more changes
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2021-01-21 12:17:53 -07:00 |
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20650dc7ce
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more changes
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2021-01-21 12:16:39 -07:00 |
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2c1b6adce3
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change virial_atom to virial_peratom
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2021-01-21 12:00:16 -07:00 |
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6e3b9307a4
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remove ecouple variable from Fix
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2021-01-21 11:56:33 -07:00 |
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182eb35f1a
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changes to fixes that use THERMO_ENERGY
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2021-01-21 11:32:11 -07:00 |
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f54fd8fa72
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intial refactoring of THERMO_ENERGY mask
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2021-01-21 10:31:53 -07:00 |
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364727acdd
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Merge pull request #2559 from jrgissing/bond/react-reaction-constraints-bugfix
bond/react: reaction constraints bugfix
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2021-01-18 16:59:40 -05:00 |
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7b87f45d1a
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Merge pull request #2554 from akohlmey/accelerator-introspection
Add accelerator introspection functionality
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2021-01-18 11:59:00 -05:00 |
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f65ea359ac
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Merge pull request #2558 from akohlmey/use-math-extra
Replace redundant 3-vector function definitions in pair styles with MathExtra functions
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2021-01-18 10:42:24 -05:00 |
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06f70723af
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Merge pull request #2557 from akohlmey/collected-small-changes
Collected small changes and updates
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2021-01-18 10:26:50 -05:00 |
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e88d42f596
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correct indentation
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2021-01-17 16:06:08 -05:00 |
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a2d7d47cac
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add unittest for python interface of accelerator config introspection
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2021-01-16 17:12:29 -05:00 |
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d4a0006388
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silence compiler warnings and remove dead code
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2021-01-16 15:46:42 -05:00 |
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847ad67fb6
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silence compiler warning
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2021-01-16 15:38:55 -05:00 |
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7c3cd30ef7
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replace non-ASCII character with ASCII equivalent
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2021-01-16 01:22:38 -05:00 |
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1cdce9233e
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identify offloading to Xeon Phi accelerator coprocessors
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2021-01-16 01:07:44 -05:00 |
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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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acbcf44437
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remove math_vector.h and math_complex.h
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2021-01-15 17:52:21 -05:00 |
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37cd54bd57
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convert ewald disp to use MathExtra and copy features from math_complex.h and math_vector.h not available
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2021-01-15 17:52:10 -05:00 |
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49bc05aa1b
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replace use of math_vector.h with math_extra.h in some more pair styles
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2021-01-15 17:25:44 -05:00 |
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a7c02bb6b8
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Update fix_bond_react.cpp
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2021-01-15 16:58:18 -05:00 |
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303156848b
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remove use of math_vector.h from /sphere integrator fixes
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2021-01-15 16:55:23 -05:00 |
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3269f6a2e3
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bond/react: reaction constraints bugfix
bug could occur if subsequent reaction has fewer constraints than previous
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2021-01-15 16:52:39 -05:00 |
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be1fb12bfa
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convert use of per-style vec3_*() functions to use MathExtra:: functions
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2021-01-15 16:13:13 -05:00 |
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33a0c30cfe
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add const for better optimization, add overload for scaleadd3()
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2021-01-15 16:12:14 -05:00 |
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675256f72d
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replace vec3_*() functions in Tersoff class with equivalent from MathExtra::
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2021-01-15 15:21:07 -05:00 |
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f2c2876f8f
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add second version of scale3 with alternate argument list to match MANYBODY inlines
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2021-01-15 15:20:14 -05:00 |
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8407145e71
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remove obsolete makefiles from lib/gpu based on info from @ndtrung81
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2021-01-15 14:51:29 -05:00 |
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fdb34f52d7
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Merge branch 'master' into collected-small-changes
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2021-01-15 14:45:16 -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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