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84d97a9ef7
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type labels for create_atoms_polystyrene example
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2022-12-20 13:15:59 -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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ac20f22056
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type-labels: polystyrene example
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2022-12-16 18:39:37 -05:00 |
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f0af982d09
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tiny_epoxy: actually use log files
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2022-12-15 13:22:15 -05:00 |
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35eff624ab
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nylon_melt: actually use log files
not output file
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2022-12-15 13:16:49 -05:00 |
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b5eb64cc0c
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type labels for tiny_nylon example
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2022-12-15 13:08:25 -05:00 |
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983401b015
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type labels for nylon_melt example
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2022-12-13 00:37:09 -05:00 |
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0375a7569e
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type labels for tiny_epoxy example
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2022-12-12 17:08:42 -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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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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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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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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1464b55f81
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add symbolic links for data file for FEP examples
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2022-11-15 17:07:02 -05:00 |
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64c9f7ffed
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Merge branch 'develop' into electrode
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2022-11-08 09:46:56 +01:00 |
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bd5ea1b896
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add MS-MPI support to ML-PACE plugin and demo plugins
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2022-11-04 23:32:40 -04:00 |
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