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e1573a11a6
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Update CMake
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2023-06-05 15:07:07 -06:00 |
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8ddd965127
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Update Kokkos library in LAMMPS to v4.0.1
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2023-06-05 15:03:28 -06:00 |
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39eaab5278
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Merge branch 'kk_update_3.7.2' of github.com:stanmoore1/lammps into kk_update_4.0
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2023-06-05 11:05:26 -06:00 |
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741db3da28
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
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2023-06-05 10:55:24 -06:00 |
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966efd8bd5
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Add missed changes
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2023-06-05 10:33:30 -06:00 |
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2e09ba2702
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Update CMake
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2023-06-05 10:08:20 -06:00 |
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a12133ce03
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Update Kokkos library in LAMMPS to v3.7.2
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2023-06-05 09:59:38 -06:00 |
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a2d58c878b
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Merge pull request #3803 from rohskopf/sna-kk-switchflag
Fix Kokkos SNAP cutoff factor with `switchflag = 0`
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2023-06-05 11:13:00 -04:00 |
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ed9eaadad8
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Merge pull request #3804 from xwuupb/develop
Use $t variable in the reaxff HNS example
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2023-06-05 10:58:39 -04:00 |
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250eac93dc
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fix bug in the reaxff HNS benchmark
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2023-06-03 07:34:39 +02:00 |
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a42bfb0e26
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Make cutoff factor 1 instead of 0 to prevent zero valued descriptors
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2023-06-02 17:26:40 -06:00 |
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77340921ff
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Merge pull request #3800 from jrgissing/fix/deposit-per_atom_property_bug
fix deposit: per atom property bug
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2023-06-01 14:19:53 -04:00 |
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869780828b
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Merge pull request #3802 from stanmoore1/acks2_warnings
Fix (harmless) compiler warnings in Kokkos ACKS2
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2023-06-01 12:57:55 -04:00 |
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bda933e0db
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Merge pull request #3793 from srtee/reaxff-varstyle-efield
Enable `fix qeq/reaxff` with variable `fix efield`
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2023-06-01 10:01:56 -04:00 |
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a0461d29dd
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Update atom.cpp
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2023-05-31 17:04:49 -04:00 |
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5f8b0f56a5
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Merge pull request #3790 from jrgissing/is_typelabel-function
add is_typelabel() variable function
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2023-05-31 15:15:08 -04:00 |
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cae2414126
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Fix compiler warnings in Kokkos ACKS2
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2023-05-31 13:09:07 -06:00 |
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90000ca166
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update docs
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2023-05-31 13:29:48 -04:00 |
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cb02563d3d
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the potential keyword is not (yet) supported by fix efield/tip4p
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2023-05-31 13:29:41 -04:00 |
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c0602b6500
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make using energy and potential keyword at the same time an error
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2023-05-31 13:20:35 -04:00 |
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4073241413
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correct docs about label2type() function
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2023-05-31 09:57:19 -04:00 |
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8602ecd57f
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update/correct docs
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2023-05-31 08:59:36 -04:00 |
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4540427e2b
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add unit tests for is_typelabel() variable function
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2023-05-31 08:50:21 -04:00 |
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70709f2f08
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simplify error messages
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2023-05-31 08:25:45 -04:00 |
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9ec55dcb1f
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silence compiler warning
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2023-05-30 19:10:11 -04:00 |
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088d870e20
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check remaining per-atom initializations
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2023-05-30 17:17:54 -04:00 |
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2a799d45a9
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Merge pull request #3795 from jwillma2/develop
Adding carbon SNAP potential files and example
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2023-05-30 15:10:58 -04:00 |
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da7a348089
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simplify and shorten example, use symlinks, recreate logs
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2023-05-30 14:24:32 -04:00 |
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c934208a4a
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only update ivector if it still exists
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2023-05-28 14:07:25 -04:00 |
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01b481ec4f
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Small tweaks
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2023-05-26 15:27:15 -07:00 |
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2855f18d02
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Delete C_Willman_PRB2022.quadratic.snapparam
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2023-05-23 12:58:34 -04:00 |
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c95dcd7582
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Delete C_Willman_PRB2022.quadratic.snapcoeff
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2023-05-23 12:58:19 -04:00 |
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a701a5e6cc
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Merge branch 'akohlmey:develop' into develop
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2023-05-23 12:56:14 -04:00 |
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0510ce7372
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Carbon SNAP potential and example added
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2023-05-23 12:29:25 -04:00 |
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d190249e98
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add documentation and checks
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2023-05-22 00:10:01 +10:00 |
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fe7a6fce29
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make QEQ work with atom-style potential
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2023-05-20 14:33:24 +10:00 |
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8d0eb9b1f7
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hook up efield variables to qeq/reaxff
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2023-05-20 14:10:07 +10:00 |
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5fac8f483e
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last typo
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2023-05-19 23:51:01 -04:00 |
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d7b7d1d323
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make sure error messages not wrong
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2023-05-19 23:48:41 -04:00 |
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aaabe41b22
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typo
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2023-05-19 22:54:23 -04:00 |
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ad7b27a67a
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correct logic
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2023-05-19 22:27:28 -04:00 |
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0a45d1f9ac
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Update variable.rst
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2023-05-19 21:31:51 -04:00 |
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b9f01f106e
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is_typelabel function
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2023-05-19 21:20:34 -04:00 |
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ed03d04a70
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Merge pull request #3779 from lammps/fix-ttm-mod-arrays
Reorder fix ttm/mod 3d arrays to be consistent with fix ttm and fix ttm/grid
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2023-05-18 18:33:25 -04:00 |
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c73b7483b2
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swtich loop order back to be consistent with rest of file
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2023-05-18 11:47:20 -06:00 |
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af71279df1
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Merge branch 'fix-ttm-mod-arrays' of github.com:lammps/lammps into fix-ttm-mod-arrays
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2023-05-18 11:44:31 -06:00 |
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50858205f6
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refresh log files for fix ttm/mod example
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2023-05-18 11:43:54 -06:00 |
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6585151ce1
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reorder loops to compute properties vector
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2023-05-17 22:04:32 -04:00 |
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d206f583c4
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whitespace
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2023-05-17 21:57:14 -04:00 |
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f1aca8b71a
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formatting tweaks
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2023-05-17 16:39:14 -06:00 |
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