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e4dbfee498
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replace fmt::print() with utils::print()
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2025-01-23 00:11:31 -05:00 |
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6b9e9ae5d8
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remove commented out code
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2024-08-01 21:48:16 -04:00 |
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baaa9dbedd
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move initializers for structs from header file to implementation, add constructors
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2024-06-25 20:18:37 -04:00 |
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0b0ec155ca
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whitespace
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2024-06-25 19:40:07 -04:00 |
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fd2eab9924
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Remove commented out code
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2024-06-25 14:53:05 -04:00 |
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94742c043c
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Merge branch 'kokkospod' of https://github.com/cesmix-mit/lammps into kokkospod
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2024-06-25 14:43:02 -04:00 |
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1892ee35d4
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remove printf or replace it with utils:logmsg
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2024-06-25 14:42:57 -04:00 |
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6ef8472481
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Merge commit 'refs/pull/4168/head' of github.com:lammps/lammps into kokkospod
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2024-06-24 23:52:39 -04:00 |
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e195f1759f
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Remove unused parameters, change command name, and update documentation and examples..
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2024-06-24 22:32:35 -04:00 |
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0d1759d4a4
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small programming style updates
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2024-06-23 03:56:23 -04:00 |
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e17dc38087
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use utils::numeric to convert text to numbers
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2024-06-23 03:56:10 -04:00 |
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21685136be
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add braces to group commands according to indentation
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2024-06-23 03:55:50 -04:00 |
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3c81badc5c
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avoid namespace pollutions from defines in eapot.h
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2024-06-23 03:40:04 -04:00 |
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353121c942
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update compute descriptors
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2024-06-21 22:08:20 -04:00 |
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86abf4f680
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Fix input file bug and update examples
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2024-05-22 21:25:31 -04:00 |
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f64193dfa4
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fix whitespace
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2024-05-21 23:42:52 -04:00 |
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1d38550763
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replace malloc with memory->create
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2024-05-21 23:39:49 -04:00 |
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5d6db7e434
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allocate memory for work
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2024-05-21 22:39:27 -04:00 |
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44ef81e900
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documentation and examples
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2024-05-21 09:39:36 -04:00 |
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b5fe3d5b06
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update kokkospod
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2024-05-18 08:17:48 -04:00 |
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feae228329
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New force calculation
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2024-05-17 17:05:50 -04:00 |
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3454e1fce5
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update pod
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2024-02-13 00:45:08 -05:00 |
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4015d1bb39
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initialize static string buffers to empty strings
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2024-01-19 00:02:50 -05:00 |
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3ae4779c7f
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convert defines into static constexpr
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2024-01-18 23:59:33 -05:00 |
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351fc63f27
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use const reference instead of copy
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2023-11-24 01:20:10 -05:00 |
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b30ce3ff32
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next round of IWYU updates
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2022-12-12 01:07:46 -05:00 |
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e0792d3a62
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apply code changes suggested by clang-tidy
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2022-12-11 18:44:50 -05:00 |
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4aaf003fb1
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fix minor issues reported by coverity scan, re-apply clang-format
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2022-12-08 23:59:42 -05:00 |
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92d8994189
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add initializer for podptr
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2022-12-05 18:03:43 -05:00 |
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20f568e1ae
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avoid division by zero
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2022-12-05 18:03:39 -05:00 |
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f33d7b8fc1
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avoid string copy
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2022-12-05 18:03:28 -05:00 |
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ecf5b5a848
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use call-by-reference to pass datastruct to functions
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2022-12-05 17:30:13 -05:00 |
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7c0c2234b3
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Remove unused functions
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2022-12-03 09:01:42 -05:00 |
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fa160a21c2
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Move precision and basename options from param input file to data input file
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2022-12-02 17:41:34 -05:00 |
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96c022d2d5
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fix white spaces
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2022-12-02 10:34:02 -05:00 |
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e4791356c7
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Add regularization parameter to make the fitting more robust.
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2022-12-02 10:29:46 -05:00 |
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8224e05515
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simplify by making precision directly an integer
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2022-12-01 23:19:38 -05:00 |
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ef7b18cd34
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remove dead code
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2022-12-01 23:19:00 -05:00 |
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7063574d61
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whitespace
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2022-12-01 23:03:30 -05:00 |
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e79ae87957
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Stabilize the linear solve and update Ta examples
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2022-12-01 22:38:09 -05:00 |
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3c9a6c4265
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Fix white space
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2022-12-01 14:42:24 -05:00 |
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2738f18889
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Add optional precision to round the coefficients to ensure consistency across platforms
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2022-12-01 13:53:42 -05:00 |
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196f16325c
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Update fitpod
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2022-12-01 09:27:16 -05:00 |
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db8b4af924
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Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
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2022-12-01 09:18:18 -05:00 |
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929f23095c
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Update fitpod to let proc 0 handle the linear system and broadcast the solution to other processors
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2022-12-01 09:17:41 -05:00 |
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3792140734
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prettify and simplify output table formatting using fmt::format()
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2022-12-01 06:38:20 -05:00 |
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1b40ff2a81
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simplify
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2022-12-01 06:38:20 -05:00 |
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a346d7c6ca
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truncate coefficient output to 8 digits precision that are reproducible
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2022-12-01 01:12:26 -05:00 |
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05669fd7ed
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whitespace
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2022-12-01 00:32:13 -05:00 |
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fd13fe1e9a
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Add basename feature to output files and removed existing files
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2022-11-30 22:34:42 -05:00 |
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