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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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539f5b2fcb
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Merge pull request #11 from akohlmey/pod-updates
ML-POD updates
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2022-12-01 23:34:31 -05:00 |
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5b42b607d9
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add precision parameter keyword to docs
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2022-12-01 23:26:55 -05:00 |
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7968c49916
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rename old log and add logs for second example
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2022-12-01 23:22:27 -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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7ec27b4c09
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update logs and unit test
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2022-12-01 23:18:41 -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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b9a70c3998
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update unit test
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2022-12-01 22:59:58 -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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99b5053991
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Update log files
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2022-12-01 16:07:22 -05:00 |
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82375f75e4
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Update reference log files
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2022-12-01 15:53:26 -05:00 |
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1228b89ece
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Add a quadratic pod example for Ta
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2022-12-01 15:37:05 -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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d900c5adf0
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Merge pull request #10 from akohlmey/pod-updates
More ML-POD updates
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2022-12-01 09:09:46 -05:00 |
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1d957d2c71
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convert keyword lists in fitpod docs to proper tables
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2022-12-01 08:49:54 -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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d7f16eb713
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apply clang-format
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2022-12-01 06:38:20 -05:00 |
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587cfbeafe
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simplify. atom type to element mapping is checked in map_element2type()
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2022-12-01 06:38:13 -05:00 |
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8300d0865c
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correct name of pair style in error messages
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2022-12-01 04:57:27 -05:00 |
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52bd4ec9cf
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Merge pull request #9 from akohlmey/pod-updates
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2022-11-30 23:52:06 -07:00 |
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7cdb8a971a
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add false positive
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2022-12-01 01:40:26 -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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61c4953119
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update log files
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2022-12-01 00:55:29 -05:00 |
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9523163300
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update unittest
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2022-12-01 00:53:05 -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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deb4684d26
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Update README
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2022-12-01 00:14:11 -05:00 |
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bf07ccba77
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Update documentation
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2022-12-01 00:11:21 -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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657054205d
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Merge pull request #8 from akohlmey/pod-updates
ML-POD updates
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2022-11-30 21:44:27 -05:00 |
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b7034e0380
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update log files with updated coeff data
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2022-11-30 21:27:01 -05:00 |
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3333bdd5b9
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update data without excess precision
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2022-11-30 21:22:08 -05:00 |
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264627daa6
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programming style
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2022-11-30 21:19:59 -05:00 |
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d924d6bd17
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plug one more memory leak
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2022-11-30 21:19:46 -05:00 |
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2a093e45ad
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Merge branch 'pod' into pod-updates
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2022-11-30 21:07:58 -05:00 |
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169d08fdf9
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use new/delete for memory management in podstruct. add a destructor
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2022-11-30 21:07:01 -05:00 |
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8ba297fa64
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Merge pull request #6 from akohlmey/pod-updates
ML-POD updates
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2022-11-30 21:04:12 -05:00 |
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d377a79f83
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small style updates
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2022-11-30 20:33:17 -05:00 |
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cadffe7e8b
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rename fitpod command class to be consistent with rest of LAMMPS
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2022-11-30 20:33:05 -05:00 |
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2da2bf54b9
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reduce memory leakage
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2022-11-30 20:32:42 -05:00 |
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d53701117b
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write to files only on MPI rank 0
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2022-11-30 20:31:23 -05:00 |
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736f545bad
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move install instructions for ML-POD into the correct place
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2022-11-30 19:56:29 -05:00 |
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4badeabd55
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add versionadded tag
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2022-11-30 19:56:02 -05:00 |
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a52769f783
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update README for potentials
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2022-11-30 19:35:01 -05:00 |
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1b29f1d351
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remove dead code and fix typo
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2022-11-30 19:26:59 -05:00 |
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