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49cccd7526
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add example for fix sgcmc
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2022-12-13 16:35:49 -05:00 |
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31ca8fbbed
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Merge pull request #3449 from cesmix-mit/pod
ML potentials with proper orthogonal descriptors
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2022-12-05 12:29:13 -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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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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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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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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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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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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8951aceecb
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add madelung logs
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2022-12-01 16:35:57 +10:00 |
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ad68eb8a59
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add piston logs
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2022-12-01 16:35:00 +10:00 |
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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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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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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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793987e0c3
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replace planar logs
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2022-12-01 11:48:26 +10:00 |
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a733e4ddf9
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replace au-aq logs
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2022-12-01 11:46:51 +10:00 |
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c7300f47b1
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replace logs for graph-il
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2022-12-01 11:17:49 +10:00 |
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26ecd2a9b0
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update ML-POD example and include log files
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2022-11-30 19:26:31 -05:00 |
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0997842bf7
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add back symlinks
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2022-11-30 19:23:09 -05:00 |
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13d1ce38d2
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remove copies
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2022-11-30 19:22:59 -05:00 |
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6966a0726b
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remove redundant files and recreate logs
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2022-11-30 19:17:40 -05:00 |
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e5b1b29912
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Merge branch 'develop' into pod-updates
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2022-11-30 13:25:32 -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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e1d1c72d94
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update example to conform to LAMMPS conventions
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2022-11-28 15:04:38 -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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a3f1c25537
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Merge branch 'develop' into merge-develop
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2022-11-28 09:16:50 +01:00 |
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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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234725a9fb
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Update MPI functionality for quadratic POD
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2022-11-27 22:22:52 -05:00 |
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32a3fc21bc
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enable symm for conq and thermo
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2022-11-27 23:46:00 +00:00 |
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ee5b021c57
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Update MLPOD's documentation and changed example folder name from pod to mlpod
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2022-11-27 11:14:21 -05:00 |
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0f05f8650b
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Merge branch 'fix_sph_example' of github.com:timteichmann/lammps into collected-small-changes
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2022-11-23 09:29:54 -05:00 |
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3a49b69dee
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Fix SPH shock tube 2d example input deck
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2022-11-23 15:14:12 +01:00 |
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e2d6bb0c31
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Merge branch 'develop' into pod-updates
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2022-11-22 18:32:20 -05:00 |
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e165607710
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Remove unnecessary functions and variables from pairstyle
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2022-11-22 08:45:43 -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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7d31793460
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Use mlpod instead of pod
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2022-11-20 09:42:05 -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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33356aebcf
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update pod.txt
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2022-11-20 11:40:33 -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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