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591af3f560
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Eliminated obvious but hard to find error in neighbor list request
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2021-10-29 07:49:15 -06:00 |
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6d5506353b
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Eliminated a few mistakes,s till not working
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2021-10-24 15:45:24 -06:00 |
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f41d650294
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Added non-working pair script
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2021-10-03 17:59:33 -06:00 |
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0a4e85a1f3
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Added README.grid
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2021-08-26 11:58:39 -06:00 |
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ea3c89165a
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Resolved memory management issue exposed by RCB in in.grid.test
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2021-08-26 11:52:06 -06:00 |
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78f9c7b478
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Declared victory on compute grid and grid/local
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2021-08-25 17:52:53 -06:00 |
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f473ca498b
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Created in.grid.local, fixed some problems in src
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2021-08-22 19:24:23 -06:00 |
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1b1f6f29c2
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Updated grid.py to use sna/grid/local compute, but it seg-faults
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2021-08-22 18:44:35 -06:00 |
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94c97e83a2
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Added this helper file
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2021-08-22 18:30:02 -06:00 |
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2cf00a382e
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Completed merge to current master
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2021-07-14 13:47:55 -06:00 |
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3675bef2b0
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doc
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2021-07-06 14:06:27 +02:00 |
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39039d261f
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Test6
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2021-07-02 15:37:49 -06:00 |
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01475cb3a8
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Test3
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2021-07-02 15:35:59 -06:00 |
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e102864c2d
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Test2
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2021-07-02 15:13:40 -06:00 |
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442585313c
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Test
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2021-07-02 15:11:14 -06:00 |
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cf6570d812
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Tweaked comments in grid examples
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2021-07-02 15:06:19 -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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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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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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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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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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ebcc68f2cf
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Renamed InP files and tweaked
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2020-06-12 17:58:33 -06:00 |
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4a261f3961
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Added python example (!) and turned on switching function
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2020-05-23 10:18:16 -06:00 |
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9a2348ff15
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InP example included
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2020-04-09 01:18:34 -07:00 |
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7233c3fedf
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Fixed error in compute snap for quadratic and add log files for regression testing
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2019-12-02 18:30:38 -07:00 |
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921d0794bb
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Finished documentation and example
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2019-11-19 00:12:57 -07:00 |
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59af51ca91
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Added code to create pressure compute snap_press behind the scenes
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2019-11-18 23:51:08 -07:00 |
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11961084ce
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Made compute snap fully parallel
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2019-11-18 21:35:32 -07:00 |
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5956908cfd
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Added cols for coords
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2019-10-23 21:51:36 -06:00 |
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8374280383
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Got a first pass working for ortho and tri grids
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2019-10-23 18:46:28 -06:00 |
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3fd43224b3
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update comments in example inputs
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2019-09-19 15:17:52 -04:00 |
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e847777e43
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Added W-Be example to example/snap folder
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2019-09-18 14:34:20 -06:00 |
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fa7e02ea71
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Removed redundant element list from pair_coeff snap syntax
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2018-12-03 20:28:01 -07:00 |
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5d2730f055
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update log files for rigid, shear, snap, srd, streitz, threebody, vashsista, and voronoi examples
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2018-11-29 18:22:18 -05:00 |
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b5b70b429f
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update log files for SNAP package examples to reflect current state of keywords.
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2018-05-03 13:00:24 -04:00 |
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ad25a95297
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whitespace cleanup
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2017-09-20 11:13:13 -04:00 |
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e7d042ba1a
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convert DOS/Windows CR-LF line endings to native format
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2017-09-20 11:12:58 -04:00 |
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dd49d54889
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new SNAP potentials and examples
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2017-09-20 08:54:30 -06:00 |
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22fdb1fc14
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SNAP changes by Aidan
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2017-05-30 10:21:07 -06:00 |
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44841f6891
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fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
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2017-03-23 15:31:27 -06:00 |
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efaa4c6710
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new neigh_modify exclude option, other SNAP changes
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2017-03-07 09:31:12 -07:00 |
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1cd4c48ccc
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new SNAP potential for W
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2017-02-21 15:49:21 -07:00 |
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493873fb93
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clean up doc src
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2016-10-06 13:00:46 -06:00 |
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