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adef6bd10c
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Added first draft of inner switching functions
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2022-03-10 13:58:14 -07:00 |
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0fcf40c48e
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use MathConst::MY_PI more consistently and benefit from it being a constexpr
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2022-03-10 14:14:32 -05:00 |
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8e85481afa
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use MathConst::MY_PI instead of inferring it from acos(-1).
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2022-03-10 14:00:34 -05:00 |
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12b144fd0e
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change math const from M_ to MY_ using math_const.h
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2022-03-10 12:36:41 -05:00 |
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5bf1ab0e2d
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try moving _USE_MATH_DEFINES to cpp file from header for windows compilation
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2022-03-10 11:15:25 -05:00 |
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1e4a6dcb41
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fix missing #endif in lb/fluid header
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2022-03-10 10:37:08 -05:00 |
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c6fe7ed4f4
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add _USE_MATH_DEFINES for windows compilation
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2022-03-10 10:18:50 -05:00 |
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0a1fa5e040
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lb/fluid code cleanup for whitespace, unused vars, windows cmath
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2022-03-10 09:53:44 -05:00 |
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c9007501a2
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remove cerr iostream reference from lb/fluid
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2022-03-10 08:43:54 -05:00 |
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43319120d0
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fix qeq/dynamic and qeq/fire need half neighbor list not full
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2022-03-10 06:30:10 -05:00 |
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1bba1ca2ae
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fix logic bug
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2022-03-10 05:44:31 -05:00 |
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61f5bbd633
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update logic to avoid stall with neighbor list statistic during final summary
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2022-03-10 05:21:53 -05:00 |
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abd8a6ee15
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remove incorrect comment
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2022-03-10 01:17:44 -05:00 |
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10f8a597c7
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use proper header for access to Kokkos class.
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2022-03-10 01:11:33 -05:00 |
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837b8fb753
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bugfix
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2022-03-10 01:00:34 -05:00 |
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86b686f159
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correct handling of neighflag member variable in KOKKOS styles
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2022-03-10 00:52:16 -05:00 |
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799ab965d9
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make neighbor list request flags protected and add selected friends
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2022-03-09 23:25:26 -05:00 |
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26c0b9cf87
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move calculation of number of neighbors to Neighbor class
this allows reusing the code in the ImbalanceNeigh class
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2022-03-09 23:18:28 -05:00 |
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3ef02edb48
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adapt KOKKOS package styles to use new neighbor list request API
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2022-03-09 22:43:38 -05:00 |
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9f44221ee3
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update neighborlist requests for new API in KSPACE package
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2022-03-09 21:20:18 -05:00 |
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2e2bd37883
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automatically enable intel neighbor list request property for intel pair styles
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2022-03-09 21:19:19 -05:00 |
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9b26726f51
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change to clang-format for LATBOLTZ routines
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2022-03-09 20:41:28 -05:00 |
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9bbd1df57b
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another chunk of neighbor list request updates
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2022-03-09 19:49:08 -05:00 |
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d5bc69f28b
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support for writing data files
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2022-03-09 17:41:42 -07:00 |
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c4b23bd7e5
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programming style updates use newer/simpler APIs
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2022-03-09 19:21:03 -05:00 |
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bbe065e649
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initial version of fix pitorsion
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2022-03-09 15:37:19 -07:00 |
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e8547af049
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update neighbor list requests and compute style lookups in machine learning packages
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2022-03-09 06:49:07 -05:00 |
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3bb7a247ac
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convert some more files to use the new neighbor list request API
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2022-03-08 21:29:33 -05:00 |
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cef5076c9a
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no need to have a multi-threaded neighbor list in fix peri/neigh
I builds just a single neighbor list during setup.
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2022-03-08 18:23:46 -05:00 |
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1db981c784
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convert a few more styles to the new neighbor request API
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2022-03-08 18:20:28 -05:00 |
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844ea0ab8e
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UB testing
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2022-03-08 15:37:16 -07:00 |
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3c3912aff2
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add deprecated lb/fluid integrator fixes to fix_deprecated
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2022-03-08 17:10:22 -05:00 |
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16449c3d11
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fix merge conflicts for new version of lb/fluid and minor updates from develop branch on virtual functions and removed fix styles
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2022-03-08 16:38:32 -05:00 |
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1249c713f0
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Add transpose to neigh list
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2022-03-08 14:28:06 -07:00 |
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095ddbd370
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debugging
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2022-03-08 13:49:47 -07:00 |
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30f62cae09
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energy/virial tallying for UB bonds
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2022-03-08 13:41:16 -07:00 |
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64becd5642
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move UB bonds to angle amoeba
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2022-03-08 13:28:11 -07:00 |
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55f8bf9c51
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adapt some more styles to use the new neighbor list request API
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2022-03-08 15:27:37 -05:00 |
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fd73d1376a
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Merge branch 'develop' into neigh-request-refactor
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2022-03-08 13:04:32 -05:00 |
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dfbeedfded
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convert more neighbor list requests to the new API
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2022-03-08 12:39:05 -05:00 |
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deb694745b
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update neighbor list requests with default settings
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2022-03-08 06:34:27 -05:00 |
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028c8b5d27
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add default arguments for requests with default flags
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2022-03-08 06:33:27 -05:00 |
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3b0a6ac840
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add support for requesting SSA neighbor lists and update a few more styles
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2022-03-08 06:17:13 -05:00 |
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decdcd0b55
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Revert "programming style updates"
This reverts commit 5242409ebd.
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2022-03-08 06:15:11 -05:00 |
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5242409ebd
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programming style updates
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2022-03-08 05:17:18 -05:00 |
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795f24c3ff
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honor NEWTON_ON/OFF request flags
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2022-03-08 05:17:18 -05:00 |
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369b8365bf
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update QEQ, ASPHERE, and KIM packages to use new neighbor list request API
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2022-03-08 05:16:55 -05:00 |
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1aa8b64283
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convert GPU package styles to use new neighbor list request API
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2022-03-08 04:37:46 -05:00 |
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9742817ba3
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Dihedrals analytical results of compute_born_matrix are still wrong but, in some low deformations cases, they are ok. This is a progress...
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2022-03-08 10:16:30 +01:00 |
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c6b4c418e7
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Merge pull request #3161 from athomps/gcmc-relax-mol-mpi-error
Relaxed the error check on molecule moves in parallel. Molecule excha…
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2022-03-07 20:24:36 -05:00 |
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