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73b2ad0acc
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- slight modifs of the damped exchange example
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2020-10-12 11:38:52 -06:00 |
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4baf60ffd1
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adding examples of the biquadratic pair_style and offset option
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2020-10-05 20:47:07 -06:00 |
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2d7494186c
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rerun all validations tests (modifed one)
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2020-10-05 19:37:24 -06:00 |
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2825abb028
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Improved scripts validaton problems
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2020-10-05 17:13:54 -06:00 |
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121dc82f1b
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Merge branch 'clean-master2' of https://github.com/julient31/lammps into exchange-biquadratic
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2020-10-02 10:57:38 -06:00 |
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02c1480546
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update README in examples/COUPLE/simple
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2020-09-24 02:17:11 -04:00 |
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ac78f8f1e1
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update examples/COUPLE/simple sources to work with the current version of LAMMPS
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2020-09-24 01:30:34 -04:00 |
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4cbf821af3
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modernize example
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2020-09-20 14:03:13 -04:00 |
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b4a1c9c24c
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Update examples
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2020-09-17 17:08:13 -04:00 |
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be72ce2534
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Simplify Python examples to use numpy.extract_atom
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2020-09-17 16:51:46 -04:00 |
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706a898163
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Merge remote-tracking branch 'origin/master' into python_interface_guide
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2020-09-17 12:08:12 -04:00 |
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e6703019bc
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Update examples to use Python API constants
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2020-09-16 16:10:43 -04:00 |
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b99e005ca1
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Update example output files
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2020-09-09 18:26:34 -04:00 |
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ae3a7d8901
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minor changes to example
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2020-09-01 17:02:24 +02:00 |
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2ee6e9077a
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Merge remote-tracking branch 'upstream/master' into 2020
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2020-08-24 17:02:53 +02:00 |
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e8fb7c7ece
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big update
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2020-08-24 16:54:16 +02:00 |
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211beaee48
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Merge pull request #2230 from evoyiatzis/widom
Implementation of Widom insertions through a new fix widom command
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2020-07-18 11:40:04 -04:00 |
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55c3d139c1
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add Widom spc/e example
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2020-07-17 21:42:00 -04:00 |
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4d4ae93ef8
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add missing group names in fix widom. refactor group definition in fix widom and gcmc
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2020-07-17 21:27:58 -04:00 |
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c9342aec31
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add lj example for fix widom
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2020-07-17 15:02:11 -04:00 |
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52715cc804
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Merge branch 'master' into compute-mliap
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2020-07-16 18:35:49 -04:00 |
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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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f8321d77d8
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add missing symlink
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2020-07-11 13:05:41 -04:00 |
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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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2977a8aa15
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Merge pull request #2211 from athomps/compute-mliap
Add compute style mliap to MLIAP package
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2020-07-06 12:47:41 -04:00 |
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d1b5b0a168
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Merge pull request #2210 from ohenrich/user-cgdna
Update of example input and log files
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2020-07-06 12:47:09 -04:00 |
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134a2e8dd6
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use fmtlib and utils::logmesg() in fix msst
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2020-07-05 22:37:59 -04:00 |
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c3f8644613
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Merge branch 'master' into compute-mliap
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2020-07-03 14:26:38 -06:00 |
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8dae5d5fc7
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Added special_bonds command to input files
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2020-07-03 21:03:24 +01:00 |
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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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cae9788d42
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Changed the compute examples to expose effect of different list orderings
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2020-07-02 14:43:48 -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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5911ad49ba
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use symlink instead of copy of the potential file
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2020-06-28 16:50:39 -04:00 |
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bdb4cc561c
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add update README files
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2020-06-26 11:11:59 -04:00 |
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284efadf9b
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adjust USER-QTB examples to match more closely with LAMMPS' style. add log files.
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2020-06-25 17:22:16 -04:00 |
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a519ff2909
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Fix broken QTB examples
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2020-06-25 13:02:02 -06:00 |
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f35d517a15
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Merge pull request #2179 from charlessievers/fix_python_dynmat
Update dynamical matrix examples
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2020-06-23 21:09:27 -04:00 |
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f812b94e40
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Update relative paths to dynamic links
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2020-06-23 14:23:41 -07:00 |
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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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6fbcb84819
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Update dynamical matrix examples
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2020-06-22 15:26:04 -07:00 |
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233b56105a
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Merge branch 'master' into mliap
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2020-06-22 11:24:49 -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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564974b6a4
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Merge remote-tracking branch 'origin/ml_chem_snap'
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2020-06-21 16:07:03 -06:00 |
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5148834d23
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Merge pull request #2162 from akohlmey/collected-small-changes
Collected small changes
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2020-06-19 17:07:07 -04:00 |
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b97cd78e80
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change input and log files for new example to give consistent results in serial and parallel.
the remaining files and logs are updated in PR #2162
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2020-06-16 21:11:34 -04:00 |
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