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ab48b834f7
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refactor python module wheel building and installation to be less prone to race conditions
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2023-03-24 17:43:52 -04:00 |
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bd59c3ea69
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remove dead code
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2023-03-23 18:45:25 -04:00 |
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1666f5f903
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Merge branch 'develop' into refactor-compute-chunk
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2023-03-23 18:34:00 -04:00 |
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ee9c7cbe3a
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Merge pull request #3701 from stanmoore1/kk_4.0_deprecated
Remove deprecated Kokkos code
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2023-03-23 18:07:56 -04:00 |
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47c2103930
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Merge pull request #3652 from athomps/gcmc-region-triclinic
Moved region check from constructor to init()
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2023-03-23 17:48:07 -04:00 |
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5be5d8be7c
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Merge pull request #3703 from lammps/drude-mpi-wait-error
bug fix for fix rigid nh/npt small error in MPI message sizes
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2023-03-23 17:42:37 -04:00 |
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51e3db6a6d
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Updated LJ reference logfile because reported atom counts were mysteriously wrong
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2023-03-23 14:02:40 -06:00 |
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1ee2a7bff4
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correct check for incompatible rigid fixes
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2023-03-23 15:34:54 -04:00 |
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bb1f1a7593
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modernize check for fix drude. print warning about order of fixes with rigid.
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2023-03-23 15:19:51 -04:00 |
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3b3325076a
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whitespace
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2023-03-23 14:31:08 -04:00 |
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d846b1b952
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Merge branch 'develop' into drude-mpi-wait-error
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2023-03-23 14:30:47 -04:00 |
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92b78d6804
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Merge pull request #3702 from lammps/voronoi-tilt-bug
bug fix for compute voronoi with triclinic simulation boxes
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2023-03-23 14:23:14 -04:00 |
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3da45d2f9e
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miscount of comm forward values in fix_rigid_nh_small
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2023-03-23 11:28:17 -06:00 |
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ed8b06a756
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Merge pull request #3628 from lammps/fix-mdi-qmmm
Add a fix mdi/qmmm command for running QMMM via MDI code coupling
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2023-03-23 12:33:00 -04:00 |
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b669c793fc
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compute bounding box on Voronoi sub-domain correctly for triclinic tilted domains
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2023-03-23 09:27:09 -06:00 |
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19efa08778
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Remove unused volatile overloads
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2023-03-23 09:06:08 -06:00 |
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8d0de74d5c
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Remove deprecated code
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2023-03-23 09:05:48 -06:00 |
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12e0131abf
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Merge pull request #3693 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-03-22 21:56:22 -04:00 |
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667ba0febb
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update README files to have more conventional options and settings
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2023-03-22 20:42:54 -04:00 |
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8149386aec
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Merge pull request #3699 from lammps/compute-chunk-atom-bug
fix ids once bug in compute chunk/atom
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2023-03-22 20:17:24 -04:00 |
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9470169d2f
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Merge pull request #3696 from jtclemm/BPM
Minor updates/patches for BPM, rigid, and multi
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2023-03-22 19:14:47 -04:00 |
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737ef160d2
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one more file
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2023-03-22 13:47:07 -06:00 |
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5e85baf919
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update of quantum code repos and instructions and log files
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2023-03-22 13:46:20 -06:00 |
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872a4e2999
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cosmetic. remove commented out debug code.
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2023-03-22 15:03:52 -04:00 |
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56ac387e6f
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synchronize Kokkos version of grow_atoms() with base version
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2023-03-22 15:02:49 -04:00 |
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b5e1bbfa6f
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move fix property/atom property type enumerator to class definition in header
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2023-03-22 15:02:14 -04:00 |
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1370f05714
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Elaborating on the scaling of multi
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2023-03-22 11:33:17 -06:00 |
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cc2106397a
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fix ids once bug in compute chunk/atom
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2023-03-22 10:18:50 -06:00 |
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06d6c183fb
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Merge branch 'BPM' of github.com:jtclemm/lammps into BPM
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2023-03-22 09:36:47 -06:00 |
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669397b092
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fixing exponent in multi documentation
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2023-03-22 09:36:29 -06:00 |
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375eb46450
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README edits
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2023-03-22 09:24:04 -06:00 |
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1101383b51
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add versionadded tags
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2023-03-20 22:07:02 -04:00 |
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4351ada794
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improve error message throughout fix adap
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2023-03-20 21:05:11 -04:00 |
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badfd0bc40
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Specifying dimensions, lamda->lambda
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2023-03-20 15:34:52 -06:00 |
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d15e13d475
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Reverting mistakenly deleted line, fixing duplicated text in granular doc
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2023-03-20 14:56:39 -06:00 |
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ac9389f5cb
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Slight rewrite
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2023-03-20 14:24:21 -06:00 |
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7876fb7ee7
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Fixing merge conflicts
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2023-03-20 14:19:58 -06:00 |
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ecc6269648
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add useful comments
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2023-03-20 10:52:20 -04:00 |
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9f22974209
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Merge branch 'develop' of github.com:agiliopadua/lammps into collected-small-changes
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2023-03-20 10:50:05 -04:00 |
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3280d6b786
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Fixed bug in fep tools
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2023-03-20 14:47:40 +01:00 |
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a320f24247
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Fixed bug in fep tools
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2023-03-20 14:46:01 +01:00 |
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e317b0eb7e
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update kim unit tests for recent changes, make variable for extended test an option
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2023-03-20 07:11:47 -04:00 |
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f4314076ae
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address scoping issues, use constexpr for unit constants, modernize
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2023-03-20 06:18:17 -04:00 |
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b0e7d9702b
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modernize and simplify
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2023-03-20 01:02:22 -04:00 |
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57e86346a6
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fix bug where floating point data was formatted as integer since the second column was assumed to be the type
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2023-03-19 18:20:31 -04:00 |
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03b63de588
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update .gitignore for recently added styles
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2023-03-19 16:05:53 -04:00 |
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ece7697f6a
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cosmetic
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2023-03-18 23:16:59 -04:00 |
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c9af040be9
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improve error message
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2023-03-18 20:00:58 -04:00 |
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29e724b810
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add unit test for compute dipole/tip4p/chunk
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2023-03-18 11:14:32 -04:00 |
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1ccb0f8d8d
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Introduce ComputeChunk class with shared functionality of all /chunk computes
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2023-03-18 05:55:03 -04:00 |
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