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a88a00dbbb
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remove trailing whitespace
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2019-12-20 15:08:51 -05:00 |
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3b76ab56f0
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port gravity changes to rigid fixes to USER-OMP package versions
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2019-12-20 12:09:50 -05:00 |
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a11b886b5c
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add warning if gravity is used incorrectly with overlapped rigid bodies
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2019-12-19 16:17:14 -07:00 |
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5859b18d2f
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enable fix rigid commands to add gravity to COM of rigid bodies
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2019-12-06 11:04:50 -07:00 |
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e08ba3f11e
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Merge branch 'master' into library_interface_update
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2019-12-03 12:51:17 -05:00 |
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1d92840918
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Merge pull request #1792 from akohlmey/library-define-fix
Improve handling of LAMMPS integer size defines in library.h
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2019-12-02 08:48:34 -07:00 |
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dfcb4edca7
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Fix trailing whitespace
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2019-12-01 15:42:46 -05:00 |
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3ce020eab2
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Merge pull request #1779 from athomps/compute-snap
Compute snap
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2019-12-01 12:52:22 -07:00 |
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3611a75ce0
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Merge pull request #1771 from julient31/zeeman-rework
Adding test examples for the SPIN package and correcting some bugs
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2019-12-01 09:10:25 -07:00 |
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99a6678955
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Merge pull request #1787 from akohlmey/collected-small-changes
Collected small changes
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2019-12-01 08:14:41 -07:00 |
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c5fc920881
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Merge pull request #1784 from LucienPan0903/master
Patch of class2 dihedral in OMP and Kokkos
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2019-12-01 08:11:58 -07:00 |
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9140700701
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rather than abort with an error, assume -DLAMMPS_SMALLBIG if no define is set
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2019-11-29 10:37:30 -05:00 |
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0c29c2827a
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check if one of the required defines is set and correct dependent API check
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2019-11-29 10:16:22 -05:00 |
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1f83c7d037
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Commit JT 112719
- correcting 'neighbours' in doc
- modifying README is src/SPIN
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2019-11-27 06:26:34 -07:00 |
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60d5244526
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Remove the const of costh12, costh13 costh23 in KOKKOS class dihedral
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2019-11-26 18:05:06 -05:00 |
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d806ee5d7e
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Fixes misleading indentation
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2019-11-26 17:25:51 -05:00 |
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3b6a42dc79
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clarify the impact of the lack of potential energy in pair style agni
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2019-11-26 14:46:32 -05:00 |
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a171efa149
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Resolve merge conflict by merging in master and recreating Commands_compute.rst
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2019-11-26 08:20:42 -05:00 |
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8bca0b13f1
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Commit2 JT 112219
- correcting issue in src/SPIN/atom_vec_spin.cpp (inconsistency packing/unpacking hybrid)
- rerunning all examples with corrections of former commit
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2019-11-22 16:29:37 -07:00 |
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89bb2ef83f
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Commit JT 112219
- improved figure in precession/spin documentation
- corrected other pair/spin interactions
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2019-11-22 12:07:05 -07:00 |
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54f998bde5
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Patch of Dihedral class2 KOKKOS
Since the costh12, costh13, costh23 and c0 are declared as const,
a hack using const_cast is used to work around this.
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2019-11-21 18:07:17 -05:00 |
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babab9b5f7
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replace non-UTF-8 compliant character with ASCII
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2019-11-21 17:09:24 -05:00 |
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c14ac53306
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Patch of class2 dihedral in OMP and Kokkos
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2019-11-21 12:28:18 -05:00 |
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738f155cc4
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Merge pull request #1777 from akohlmey/next_patch_release
Step version strings for next patch release
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2019-11-20 12:04:10 -05:00 |
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6b3421c966
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silence compiler warning
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2019-11-19 17:23:03 -05:00 |
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3525c13653
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need to make certain, that cvflag_atom is always initialized
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2019-11-19 16:36:09 -05:00 |
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280d0defec
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whitespace cleanup
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2019-11-19 15:35:31 -05:00 |
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3b6fa078c2
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Merge branch 'master' into zeeman-rework
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2019-11-19 15:29:21 -05:00 |
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2e31086094
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Merge branch 'master' into many-body-atomic-stress-rev
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2019-11-19 13:27:52 -05:00 |
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b092a9fffa
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Added code to create pressure compute snap_press behind the scenes
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2019-11-19 00:00:04 -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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2e24d0ab26
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step version strings for next patch release
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2019-11-18 10:38:42 -05:00 |
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c504d93e3c
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Found an error in energy row that only affected ntypes > 1
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2019-11-17 19:23:14 -07:00 |
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7cfd5ce634
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Fixed another problem with typeoffsets
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2019-11-17 17:01:12 -07:00 |
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2fea49741f
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Fixed some problems with type offsets
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2019-11-17 16:50:16 -07:00 |
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3861b3cbbb
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ComputeSnap is working with, matching results FitSNAP3 A matrix
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2019-11-16 18:20:08 -07:00 |
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ffc443c957
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Started on ComputeSnap
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2019-11-15 18:34:44 -07:00 |
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58bbbc3d8b
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Started on ComputeSnap
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2019-11-15 18:00:25 -07:00 |
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4889488412
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rename count_embed to numforce and move the location where numforce is set to 0
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2019-11-15 19:49:30 -05:00 |
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9a43229c83
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disable single function for KOKKOS eam styles, since the required data is not available
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2019-11-15 19:48:58 -05:00 |
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2013b7edf9
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Merge remote-tracking branch 'origin/master' into library_interface_update
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2019-11-15 17:44:03 -05:00 |
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39ca4c85b7
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Merge branch 'clean-master2' of github.com:julient31/lammps into zeeman-rework
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2019-11-15 11:25:52 -07:00 |
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0346a3d6d1
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Commit JT 111519
- add README file to the benchmark examples repo
- removed comments from src/SPIN files
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2019-11-15 10:53:39 -07:00 |
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cedcc6fc50
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Commit JT 111519
- modified documentation spin (compute and exchange)
- modified compute spin for Ts
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2019-11-15 09:27:02 -07:00 |
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32753a59e6
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one more whitespace cleanup
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2019-11-14 09:42:44 -05:00 |
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fd22ef52cc
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Merge branch 'master' into collected-small-fixes
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2019-11-14 09:41:50 -05:00 |
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5d042cf629
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Merge pull request #1740 from cabb99/master
Fix print patch to allow print on rerun
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2019-11-14 09:25:50 -05:00 |
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60fe0c0b86
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Silence compiler warning
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2019-11-14 09:24:56 -05:00 |
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93bd2f4ab0
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Commit JT 111319
- addind 4 first benchmark examples (in examples/SPIN/benchmark)
- corrected typo in examples (in dump commands)
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2019-11-13 20:46:28 -07:00 |
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