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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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567c5c7334
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Fixed sign error that now gives wonderful energy conservation
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2021-12-23 16:37:23 -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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dcf521be53
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Fixed a few more problems, but still no joy
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2021-10-29 06:34:32 -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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1450af8ba1
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Latest version of PairGrid
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2021-10-22 17:01:20 -06:00 |
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e698d295fc
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Fixed some parsing errors, more waiting
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2021-10-03 18:35:54 -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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8bddc801df
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First successful compile of pair style
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2021-10-03 17:55:55 -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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db58cec057
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Resolved memory management issue exposed by RCB in in.grid.test
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2021-08-26 11:52:46 -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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5bf13b2f3c
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Declared victory on compute grid and grid/local
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2021-08-25 17:50:40 -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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347e5a5978
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Created local grid that is used to populate global grid
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2021-08-22 16:03:50 -06:00 |
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a0197644f0
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Merge remote-tracking branch 'origin/master' into compute-grid-new
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2021-07-30 10:04:09 -06:00 |
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162868f13c
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Readded r=0 check
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2021-07-30 10:01:20 -06:00 |
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f5b82ea3ef
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Merge pull request #2856 from akohlmey/collected-small-changes
Collected small changes and fixes
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2021-07-30 11:36:40 -04:00 |
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d211bbc0d6
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expand ArgInfo class unit tests
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2021-07-29 20:58:02 -04:00 |
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cb32bb972b
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fix bugs in ArgInfo class
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2021-07-29 20:57:42 -04:00 |
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6b20da7549
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update lammps shell test to use a fix that is always available
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2021-07-29 17:48:35 -04:00 |
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5cdf55937d
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move pair style tracker to a better location
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2021-07-29 17:17:06 -04:00 |
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ca2abd22be
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remove unused file
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2021-07-29 17:08:16 -04:00 |
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a80829bd79
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avoid compilation error
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2021-07-29 16:14:52 -04:00 |
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a6d66c3518
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update .gitignore
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2021-07-29 16:07:23 -04:00 |
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33905fd689
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fix one more KOKKOS package installation dependency
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2021-07-29 16:07:14 -04:00 |
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246b70ae46
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update codeowners list
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2021-07-29 15:56:21 -04:00 |
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211d6636b4
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modernize and simplify code to find best matching restart file
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2021-07-29 12:09:55 -04:00 |
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5f2b947b99
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fix typo
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2021-07-29 11:48:24 -04:00 |
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1e48be92aa
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avoid segfault
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2021-07-28 21:50:20 -04:00 |
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b9ab0eb607
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fix broken symbolic links
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2021-07-28 21:32:52 -04:00 |
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bf6c982b49
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skip using neighbor list load balancing weight when using KOKKOS with GPU
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2021-07-28 21:30:06 -04:00 |
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6d75912f7a
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Switched to local array
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2021-07-28 18:34:08 -06:00 |
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b8d3297659
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add missing package dependency
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2021-07-28 18:45:09 -04:00 |
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d33863839e
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update pair style installation dependencies
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2021-07-28 18:37:59 -04:00 |
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294ac76f41
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forgot to move pair style beck to EXTRA-PAIR
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2021-07-28 18:33:33 -04:00 |
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6fcfbb7793
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add missing dependency for conventional build
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2021-07-28 18:18:54 -04:00 |
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3a5d3fc541
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fix compilation
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2021-07-28 18:11:59 -04:00 |
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218467b385
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use fabs() instead of abs() on floating point number
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2021-07-28 16:17:12 -04:00 |
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9a4bc8eda1
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apply citation reminder
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2021-07-28 16:16:54 -04:00 |
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f46e1c98f7
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removed dead code and make consistent with non-OPENMP version
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2021-07-28 16:16:42 -04:00 |
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