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dac99e462f
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update log files
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2022-06-17 13:04:25 -04:00 |
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e201d6e77e
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Delete files
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2022-06-17 12:41:48 -04:00 |
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9ca91bfe80
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Created two simple examples of compute sna/grid and sna/grid/local
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2022-06-15 18:14:27 -06:00 |
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78aec491ff
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Minor tweaks
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2022-04-22 17:32:26 -06:00 |
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6ef7d19fc0
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Added a test for bgrid/local
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2022-04-08 15:05:17 -06:00 |
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82b7b2f3ea
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Simplified access of force errors
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2022-01-04 14:02:29 -07:00 |
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499bae77bd
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Tweak
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2021-12-30 12:02:53 -07:00 |
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0e82877302
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Tweak
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2021-12-30 11:51:16 -07:00 |
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ad307fb784
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Added script for RMSE on numerical forces
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2021-12-30 11:43:32 -07:00 |
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4a7f726395
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Minor tweak
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2021-12-23 17:40:59 -07:00 |
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57aedc500e
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Added a numerical force test, not automated
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2021-12-23 17:40:29 -07:00 |
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6de9c09730
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Tweaked econs.py
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2021-12-23 16:35:30 -07:00 |
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19d469222a
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Added test for energy conservation
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2021-12-23 16:28:25 -07:00 |
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addb8948f9
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Able to run dynamics smoothly, does not conserve energy, but maybe that is a feature
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2021-12-23 15:01:41 -07:00 |
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c69edde55c
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Eliminated several undefined variables
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2021-12-10 18:30:44 -07:00 |
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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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