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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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1883788725
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update SNAP package inputs and reference logs to give consistent results in serial and parallel
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2020-06-16 20:59:58 -04:00 |
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5e238b2cf4
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Merge branch 'master' into chem_snap
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2020-06-16 05:06:11 -04:00 |
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3abbf57146
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remove executable permissions on files that should not have them
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2020-06-15 17:34:21 -04:00 |
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ac87f1763c
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Merge remote-tracking branch 'refs/remotes/origin/chem_snap' into chem_snap
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2020-06-15 12:22:11 -07:00 |
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39aee089e7
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Merge branch 'master' into chem_snap
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2020-06-15 12:20:48 -07:00 |
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c987dfb2c9
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Merge pull request #2156 from akohlmey/collected-small-changes
Collected changes for the next patch release
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2020-06-15 14:40:27 -04:00 |
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e083416dd8
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Merge pull request #2159 from akohlmey/potential-unit-tag
Add a units consistency check by adding a UNITS: tag to potential files.
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2020-06-15 13:55:20 -04:00 |
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9aee8d41bd
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Merge branch 'master' into collected-small-changes
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2020-06-15 12:12:45 -04:00 |
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78117205ce
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make He table potentials canonical and add UNITS: tag
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2020-06-14 10:46:56 -04:00 |
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7dd186d0ad
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Refactored chemsnap input options
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2020-06-13 12:50:01 -06:00 |
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7ba731c711
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Renamed InP potential files and create standard log files
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2020-06-13 10:47:52 -06:00 |
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7ea1e60ec5
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Renamed InP potential files and create standard log files
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2020-06-13 10:47:29 -06:00 |
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eec9773815
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Moved InP files to potentials dir
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2020-06-13 10:25:11 -06:00 |
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