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120662c438
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correct citation info
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2022-01-26 10:45:30 -05:00 |
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3297ed7c5f
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Refactor some declarations in KOKKOS package
Adds C++11 template helpers to shrink larger declarations.
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2022-01-25 14:29:00 -05:00 |
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75a00f4d11
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minor cleanup
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2022-01-25 08:52:53 -07:00 |
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64dbce26dc
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Cannot shrink buf
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2022-01-25 08:45:13 -07:00 |
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35dbabd471
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alternate fix for tag caching issue in INTEL package
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2022-01-25 07:39:37 -05:00 |
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67af170929
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Sorting is not required for balancing
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2022-01-24 16:22:55 -07:00 |
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cb9ba8c0a3
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Simplify code
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2022-01-24 16:05:27 -07:00 |
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a80f7ed11f
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Add error message to header file
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2022-01-24 15:32:20 -07:00 |
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1d60e4c463
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Add docs
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2022-01-24 15:16:49 -07:00 |
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16810b84eb
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Add option to balance dump file output
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2022-01-24 14:35:27 -07:00 |
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fc13c95c85
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tweaks and bugs
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2022-01-24 20:55:28 +01:00 |
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86ee1f5a1f
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updated create_atoms.h/cpp with accumulated changes
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2022-01-24 20:38:51 +01:00 |
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f9a2006d73
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reorder includes
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2022-01-24 08:44:29 -05:00 |
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88dadd0fff
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consistently refer to INTEL package in upper case
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2022-01-23 21:12:22 -05:00 |
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cd16556256
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add missing break statements.
@GenieTim this bug may have tainted your results. you would always get the energy value for any of the dx, dy, dz keywords
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2022-01-22 17:13:54 -05:00 |
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81e7583a8d
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initialize pointers, use provided constant, reorder include statements
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2022-01-22 17:07:12 -05:00 |
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f814dc5ff9
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add checks after reading data
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2022-01-22 17:06:28 -05:00 |
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458ae4e38a
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initialize pointers, remove unused class member
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2022-01-22 17:06:13 -05:00 |
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d854e58d00
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add sanity check
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2022-01-22 16:51:07 -05:00 |
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c93fba5e2d
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make certain that offset is always initialized
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2022-01-22 16:45:38 -05:00 |
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900ff39403
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make consistent
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2022-01-22 16:33:44 -05:00 |
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fa88dacd7b
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integrate into manual and build/source code system. apply conventions
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2022-01-22 16:29:48 -05:00 |
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5db5322902
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move compute to its designated location
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2022-01-22 16:24:07 -05:00 |
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79a9829e92
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Apply override to remaining classes
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2022-01-22 09:56:01 -05:00 |
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3e3cd4c94d
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Added correct units for pressure, still getting wrong answer
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2022-01-21 19:46:54 -07:00 |
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3286fcb13a
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Added correct units for pressure, still getting wrong answer
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2022-01-21 19:29:23 -07:00 |
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c16caea13b
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Fixed bounds error
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2022-01-21 19:17:12 -07:00 |
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384b715d8c
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First pass at fix numdiff/stress
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2022-01-21 18:53:06 -07:00 |
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12d708b97c
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Apply override to more classes
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2022-01-21 18:24:06 -05:00 |
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44bc766060
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Apply override to more classes
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2022-01-21 16:58:32 -05:00 |
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06beb28d7d
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Apply override to Pair classes
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2022-01-21 16:13:49 -05:00 |
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6506be9409
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update programming style
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2022-01-21 15:56:58 -05:00 |
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ff3f762499
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Apply override to Fix classes
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2022-01-21 14:45:53 -05:00 |
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f83271aa40
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Apply override to Compute classes
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2022-01-21 13:23:36 -05:00 |
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0d4bbf60e6
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Apply override to Dihedral classes
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2022-01-21 12:48:11 -05:00 |
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3ff1902b57
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Renamed born method born_matrix in all classes. Changed compute_born to compute_born_matrix. Changed the compute coding to suit the LAMMPS style rules better.
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2022-01-21 18:39:16 +01:00 |
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57def1a2d5
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output reformatting and refactoring
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2022-01-21 11:26:55 -05:00 |
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75d20c40ed
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remove threebody tag caching altogether since it is not reliable
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2022-01-21 11:26:26 -05:00 |
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67dec40afa
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make certain pointers are initialized
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2022-01-21 06:55:20 -05:00 |
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9c8431bf87
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correct calls to memset()
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2022-01-21 06:55:06 -05:00 |
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557e25d6fb
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Apply override to Bond classes
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2022-01-20 18:00:16 -05:00 |
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4e89488f27
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Apply override to Angle classes
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2022-01-20 17:53:38 -05:00 |
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d4ec931991
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Apply override to FileReader classes
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2022-01-20 17:49:23 -05:00 |
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7387643b87
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Apply override to Improper classes
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2022-01-20 17:36:43 -05:00 |
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5e37f9d5a7
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Apply override to KSpace classes
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2022-01-20 17:14:33 -05:00 |
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586cf6c3bf
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Apply override to Dump classes
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2022-01-20 16:58:23 -05:00 |
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e73158bd7e
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whitespace/formatting
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2022-01-20 16:56:12 -05:00 |
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4104353d7a
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plug memory leak
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2022-01-20 16:55:59 -05:00 |
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49dca516ea
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simplify API of Force::store_style()
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2022-01-20 16:48:44 -05:00 |
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7c9b0c1e8e
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Apply override to more core classes
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2022-01-20 16:43:04 -05:00 |
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