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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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362739a337
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Move examples to lammps/examples/PACKAGES/pod and rename source files
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2022-11-29 20:06:04 -05:00 |
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5de185e89b
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Allow name tag for output files
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2022-11-29 14:43:55 -05:00 |
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0f216b5830
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whitespace
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2022-11-28 11:41:37 -05:00 |
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ebdce82009
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Merge branch 'pod' into pod-updates
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2022-11-28 11:40:40 -05:00 |
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3b56d5e9b1
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Update for documentation, change percentage to fraction, and fix some printing issues in fitpod_command
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2022-11-28 11:03:18 -05:00 |
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3de72cee14
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Merge branch 'pod' into pod-updates
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2022-11-28 01:17:07 -05:00 |
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ccffe80b8d
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update MPI functionality for fitpod command
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2022-11-28 01:09:36 -05:00 |
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cdc0157dcf
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improve output formatting
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2022-11-27 19:42:54 -05:00 |
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c8894e4d48
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Change CPOD to MLPOD
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2022-11-27 10:50:53 -05:00 |
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e5ac673e2b
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avoid implicit string copy
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2022-11-22 18:31:13 -05:00 |
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14f47a27ca
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avoid variable length arrays
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2022-11-22 18:30:47 -05:00 |
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b572b40ef1
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follow include style more closely
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2022-11-22 18:12:54 -05:00 |
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3b07e64da5
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whitespace
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2022-11-22 18:11:17 -05:00 |
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741620148d
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use fmt library features for aligned output
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2022-11-22 18:10:06 -05:00 |
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b7c4d5737b
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avoid variable length array
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2022-11-22 18:09:41 -05:00 |
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a1b40a8c08
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remove dead code
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2022-11-22 18:09:19 -05:00 |
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de8f0c9ae9
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use platform::walltime()
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2022-11-22 17:20:35 -05:00 |
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8559857540
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Fix double deallocation in fitpod
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2022-11-20 16:03:04 -07:00 |
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98d2dc3d01
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removed some redundant code
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2022-11-20 15:00:21 -05:00 |
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8247d127b8
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removed some headers
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2022-11-20 14:39:05 -05:00 |
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8114bfbd3d
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Replace unnecessary memory functions with lammps memory class
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2022-11-20 11:29:57 -07:00 |
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5424344dc6
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Forward declare podptr in fitpod header
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2022-11-20 09:56:37 -07:00 |
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143147e7b9
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Use lammps memory allocation everywhere
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2022-11-20 09:41:36 -07:00 |
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d8b8a8bad1
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Delete podcommon.h
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2022-11-20 11:36:00 -05:00 |
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50d3f88705
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Update fitpod command
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2022-11-19 22:05:54 -05:00 |
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