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7e8be88fa8
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Merge pull request #4124 from stanmoore1/kk_update_4.3.0
Update Kokkos library in LAMMPS to v4.3.0
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2024-04-05 16:45:14 -04:00 |
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d615d8053b
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support for general tri edge vectors in thermo output
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2024-04-05 14:31:53 -06:00 |
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6a8354f80c
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Fix bug in MDI time integration logic
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2024-04-05 19:10:43 +00:00 |
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f0c1ebec2f
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Merge pull request #4123 from akohlmey/rigid-image-fix
Address minimum image issue when restarting fix rigid/small
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2024-04-05 15:00:30 -04:00 |
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5b47038b14
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Set default trimflag to zero
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2024-04-05 17:52:44 +01:00 |
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905ceb98f1
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merge in current develop
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2024-04-05 09:36:29 -06:00 |
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1b71576b6f
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Update CMake and docs
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2024-04-05 09:09:44 -06:00 |
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f382eac5c2
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Update Kokkos library in LAMMPS to v4.3.0
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2024-04-05 08:20:57 -06:00 |
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dc1bc8a8cf
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Merge branch 'lammps:develop' into cg-dna
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2024-04-05 11:40:16 +01:00 |
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2927471892
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Merge pull request #4121 from lammps/test-rigid
Fix issue with nearly linear 2d rigid bodies
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2024-04-05 00:50:04 -04:00 |
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f5a595dadb
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Merge branch 'develop' into test-rigid
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2024-04-04 23:52:06 -04:00 |
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4401179688
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Merge pull request #4122 from lammps/variable-length-vectors-arrays
More consistent checking on lengths of variable-length vectors and arrays
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2024-04-04 21:52:34 -04:00 |
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a51174f6c3
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update unit test reference data for rigid fixes
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2024-04-04 21:30:42 -04:00 |
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72d7ba85ad
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call alternate minimum image code from @stanmoore1 from fix rigid/small
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2024-04-04 20:49:20 -04:00 |
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ec7b76454a
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fix spelling error
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2024-04-04 14:37:03 -06:00 |
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c45f2666ad
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clean-up whitespace
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2024-04-04 14:21:55 -06:00 |
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66d042a0ee
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make checks for exceeding length of variable-length vectors more consistent
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2024-04-04 14:11:13 -06:00 |
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2c26586b1a
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clean up
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2024-04-04 13:50:43 -06:00 |
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6a2bcc7258
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merge in current develop
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2024-04-04 13:30:14 -06:00 |
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99e82f9f07
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Merge pull request #4120 from maitane-muba/develop
Explicit symmetrization of cutoff in pair_ylz
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2024-04-04 15:16:47 -04:00 |
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03711c13da
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clean up
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2024-04-04 13:11:59 -06:00 |
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65cdc76c99
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final changes for 2d rigid bodies with jacobi
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2024-04-04 13:07:35 -06:00 |
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506bf886ee
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merge in develop branch
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2024-04-04 12:56:12 -06:00 |
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f637299ac5
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Added symmetrization of cutoff in init_one() and fixed a print
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2024-04-04 18:18:10 +02:00 |
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972d412186
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flag false positives
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2024-04-03 20:53:44 -04:00 |
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ef3d255a4b
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Merge branch 'develop' into pace-mliap
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2024-04-03 20:49:29 -04:00 |
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3db1e5f0f6
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mliap kk snap unittest back on only disable mliap kk for ACE
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2024-04-03 16:58:16 -06:00 |
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1529a61901
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Merge pull request #4111 from akohlmey/collected-small-fixes
Collected small fixes
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2024-04-03 16:56:25 -04:00 |
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4c9924984d
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modify access to fixes
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2024-04-03 15:58:24 -04:00 |
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ecd8fe71a1
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cosmetic
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2024-04-03 15:05:09 -04:00 |
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39d12e48d6
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must always return nfaces=0 for less than 3 vertices
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2024-04-03 15:04:39 -04:00 |
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4329c4c37f
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changes to rigid and rigid/small
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2024-04-03 11:11:52 -06:00 |
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d06b86916a
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more debugging
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2024-04-03 11:11:16 -06:00 |
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c0abefeacb
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update links in manual to jacobi3() docs
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2024-04-02 23:53:25 -04:00 |
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78a3a7b9c2
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add optional argument to enable overriding sort order or eigenvalues/vectors
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2024-04-02 23:28:14 -04:00 |
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21745538a7
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Revert "change ordering of eigenvalues in jacobi3() function. update tests."
This reverts commit c4eadd3a59.
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2024-04-02 23:02:04 -04:00 |
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ed0cff92de
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Merge remote-tracking branch 'github/develop' into general-triclinic
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2024-04-02 09:41:21 -04:00 |
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dfc68fb338
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-04-02 09:40:25 -04:00 |
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05562ad5e9
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testing 2d rigid changes
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2024-04-01 21:35:35 -06:00 |
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2ddd940a3e
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minor cosmetic changes
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2024-03-31 20:31:25 -04:00 |
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4eaf257e52
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small cleanups
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2024-03-31 19:49:01 -04:00 |
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051c818596
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enable and apply clang-format
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2024-03-31 19:39:21 -04:00 |
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3da6a7bdb0
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eliminate compatibility typedefs
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2024-03-31 19:29:09 -04:00 |
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0296ca75fb
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remove tabs
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2024-03-31 18:20:11 -04:00 |
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ff91728587
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reduce XDR compatibility code to only those routines that are used by dump xtc
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2024-03-31 18:09:40 -04:00 |
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0cdbcc801e
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switch to BSD 3-clause licensed XDR version, use c++11 portability, cleanups
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2024-03-31 17:42:41 -04:00 |
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ae6247d3be
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remove xdr_compat.h include and pimplify XDR struct, silence compiler warnings
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2024-03-31 17:41:35 -04:00 |
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f6bdc05c24
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alternate fix to PR #4116
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2024-03-30 19:19:47 -04:00 |
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a017a775bd
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Merge pull request #4108 from MightyHelper/develop
Allow compute spin for groups other than `all`
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2024-03-30 09:12:43 -04:00 |
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dcc7916210
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reorder header
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2024-03-29 21:32:08 -04:00 |
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