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095c6a9850
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Finished cleaning up and testing. MLIAPData class is now fully integrated with ComputeMLIAP and PairMLIAP
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2020-07-11 19:01:16 -06:00 |
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e38f970676
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Extended to handle gradgradflag 0/1 options
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2020-07-09 19:23:57 -06:00 |
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06a199f7d0
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Added gradgradflag option to compute mliap
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2020-07-07 20:28:18 -06:00 |
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9d0aee7426
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Added doc page for compute mliap and updated examples
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2020-07-03 13:43:51 -06:00 |
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db43aadf09
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Got compute working for quadratic model
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2020-07-02 15:05:14 -06:00 |
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bf8043fdb8
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Correctly reproduced examples/in.snap.compute, not yet for quadratic case
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2020-07-02 14:34:11 -06:00 |
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7350dd61d5
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Tweaked input to match snap/in.snap.compute
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2020-07-01 17:06:55 -06:00 |
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c57564252c
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Added descriptor file for compute mliap
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2020-07-01 15:07:37 -06:00 |
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aee3d9f2cd
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Generated working example, not quite correct
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2020-07-01 15:03:45 -06:00 |
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fefdd3dd9a
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move MLIAP potential files to potentials folder and replace with symlinks
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2020-06-23 09:34:34 -04:00 |
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549c6343f3
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Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples
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2020-06-21 18:05:34 -06:00 |
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47709c4cad
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Now using mix and match syntax
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2020-04-05 00:21:31 -06:00 |
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3329caa7f1
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First pass at general ML pair style
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2020-04-01 18:07:33 -06:00 |
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