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8cfb6680e0
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enforce consisten eigenvector signs for ML-POD parameter coefficients
This also updates the bundled coeffs file and reference outputs.
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2023-01-04 15:31:03 -05:00 |
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8a2257f568
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remove the obsolete legacy fortran 77 wrapper. update Fortran section of manual.
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2022-12-23 06:56:07 -05:00 |
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885108e95b
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Merge branch 'lammps:develop' into fortran2_updates
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2022-12-22 20:31:05 -06:00 |
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e9b4d2c55d
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fix windows support bug
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2022-12-19 20:04:27 -05:00 |
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3e9bb99daa
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Merge branch 'develop' into collected-small-changes to resolve merge conflicts
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2022-12-19 12:42:09 -05:00 |
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91325d49c5
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update examples and log files for pair style meam/spline
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2022-12-18 11:32:37 -05:00 |
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9de23dd2df
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correct for changed reference results due to fixing the potential file issue
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2022-12-18 11:22:11 -05:00 |
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0cc5a5dbbc
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update pair style meam/sw/spline examples add log files
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2022-12-18 11:18:43 -05:00 |
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387c07e6a2
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update meam/sw/spline examples for Si. add logs
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2022-12-18 11:08:14 -05:00 |
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b4302ea899
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Merge branch 'lammps:develop' into fortran2_updates
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2022-12-16 12:16:23 -06:00 |
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281e67d6fb
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Merge branch 'develop' into distributed-grids
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2022-12-14 18:12:10 -05:00 |
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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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8248b5bc18
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Merge branch 'develop' of github.com:lammps/lammps into distributed-grids
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2022-12-13 13:00:31 -07:00 |
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0a608abaac
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Merge branch 'lammps:develop' into fortran2_updates
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2022-12-06 18:11:36 -06:00 |
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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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01f835d6d6
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Merge branch 'lammps:develop' into fortran2_updates
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2022-12-04 23:40:53 -06:00 |
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17a921f8e5
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Added obsolescence warning to Makefile
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2022-12-04 18:54:27 -06:00 |
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e20235b7e5
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Added text to README and LAMMPS.F90 making examples/COUPLE/fortran2 obsolete
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2022-12-04 18:34:22 -06:00 |
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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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3fea762e30
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Merge branch 'distributed-grids' of github.com:lammps/lammps into distributed-grids
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2022-12-01 15:51:31 -07:00 |
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1ba9ff7817
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add new grid-based examples
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2022-12-01 15:51:17 -07:00 |
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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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6365af8704
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Merge branch 'develop' into distributed-grids
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2022-12-01 10:38:55 -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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