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eeff288541
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tweak settings to pass OpenCL GPU tests in mixed precision
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2021-08-22 10:50:28 -04:00 |
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dd670bab66
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update dipole data file with randomized dipole orientations
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2021-08-21 20:50:16 -04:00 |
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46e4e1b60e
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add kspace tests with dipoles
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2021-08-21 20:45:25 -04:00 |
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1b72cf01a9
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add unit test inputs for pair styles with point dipoles
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2021-08-21 20:31:18 -04:00 |
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384330aff2
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update/correct extract function
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2021-08-21 20:31:02 -04:00 |
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1c7bf82930
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initialize scale array
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2021-08-21 20:30:38 -04:00 |
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4032c6da98
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fix restart bug
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2021-08-21 20:30:15 -04:00 |
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09b0809d75
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add template files for testing dipolar pair styles and kspace styles
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2021-08-21 19:18:21 -04:00 |
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3083e6f4cb
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make ewald/disp/dipole an alias for ewald/disp for more obvious choices for users
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2021-08-21 15:56:46 -04:00 |
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2afa00ae66
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pretty
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2021-08-21 15:18:54 -04:00 |
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ad5cc694dc
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correctly check for and enable/disable dipole and dispersion support
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2021-08-21 15:18:44 -04:00 |
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1a81a94dfb
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fix up whitespace issues (remove tabs, trailing whitespace)
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2021-08-20 15:00:19 -04:00 |
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1eb506002b
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Merge pull request #2888 from lammps/sticker-bonds
Sticker bonds
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2021-08-20 14:28:57 -04:00 |
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fcc6cc628e
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fix whitespace
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2021-08-20 13:47:24 -04:00 |
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3404920e98
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Merge pull request #2342 from lammps/fix-property-array
Enable fix property/atom to create custom arrays
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2021-08-19 17:33:55 -04:00 |
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537f0eed8e
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Merge pull request #2886 from akohlmey/pair-coul-exclude
Add a pair style coul/exclude for removing excluded coulomb interactions
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2021-08-19 17:25:57 -04:00 |
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f7c8b0c88b
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address spellcheck issues
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2021-08-19 17:00:46 -04:00 |
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bc6e805c99
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fix doc formatting issues
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2021-08-19 16:53:03 -04:00 |
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e1c1c663c4
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correction to doc page
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2021-08-19 14:21:15 -06:00 |
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845cebaab1
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Add comment
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2021-08-19 14:02:57 -06:00 |
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eebbbe9f73
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support a second usage model with fix bond/swap
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2021-08-19 14:01:06 -06:00 |
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7d0c052425
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Fix deallocation with Kokkos
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2021-08-19 14:00:37 -06:00 |
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9470a0eeb6
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clarified doc pages for fix property/atom and read_data
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2021-08-19 11:34:25 -06:00 |
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8aeaa82909
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improve error message
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2021-08-19 11:08:04 -04:00 |
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1c67561be8
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Merge branch 'fix-property-array' of github.com:lammps/lammps into fix-property-array
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2021-08-19 09:00:51 -06:00 |
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7046b75861
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remove evil tabs
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2021-08-19 10:06:34 -04:00 |
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11b4ae641f
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add unit test for pair style coul/exclude
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2021-08-19 05:46:12 -04:00 |
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23231118d1
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add a couple explanatory comments
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2021-08-19 05:29:54 -04:00 |
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093fbfd4b5
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add documentation for pair style coul/exclude
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2021-08-19 05:25:36 -04:00 |
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8b680d43e5
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add pair style coul/exclude for use with kspace style scafacos
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2021-08-19 05:00:52 -04:00 |
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7d0cdea282
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allow using kspace_style scafacos for molecular systems under certain conditions
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2021-08-19 05:00:11 -04:00 |
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4ce71fd767
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pretty
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2021-08-19 04:23:44 -04:00 |
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89de4eb7c4
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make sure that coul/exclude special neighbors are always flagged
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2021-08-19 04:23:26 -04:00 |
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3a7a5d13ef
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apply clang-format
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2021-08-19 04:22:55 -04:00 |
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e149c2fe10
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function no longer needs to be public
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2021-08-19 04:20:12 -04:00 |
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5c46c6d3a6
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update unit test for per-atom arrays and vectors
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2021-08-18 22:51:09 -04:00 |
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c53875421b
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fix read_data bug
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2021-08-18 22:50:42 -04:00 |
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b942c4d122
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fix data corruption bug affecting write_data
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2021-08-18 22:31:46 -04:00 |
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04b0f98a5f
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fix logic bug in utils::expand_args()
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2021-08-18 20:26:51 -04:00 |
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d9f3745eff
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pretty
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2021-08-18 20:26:01 -04:00 |
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546c9a109e
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fix uninitialized data bug
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2021-08-18 20:25:49 -04:00 |
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5e6079c2fc
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Merge branch 'fix-property-array' of github.com:lammps/lammps into fix-property-array
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2021-08-18 16:54:02 -06:00 |
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b19a211d70
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update code
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2021-08-18 18:06:21 -04:00 |
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f6874af7e5
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pretty
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2021-08-18 18:05:36 -04:00 |
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104fa4624e
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correct utils::expand_args()
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2021-08-18 18:04:44 -04:00 |
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cf25a586bd
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debugging merged version
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2021-08-18 13:07:49 -06:00 |
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de61b3a547
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update utils::expand_args
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2021-08-18 14:35:27 -04:00 |
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0a99d338f2
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update argument parsing
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2021-08-18 14:35:02 -04:00 |
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1e37d1ad7f
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pretty
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2021-08-18 14:34:03 -04:00 |
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355dd5db9b
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include 2 use cases in doc page
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2021-08-18 11:55:47 -06:00 |
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