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a7b6dc7b59
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initial implementation of minimizer support in fix shake/rattle
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2022-04-30 19:03:28 -04:00 |
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87b0939fe7
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Merge pull request #2871 from evoyiatzis/master
implementation of an "ellipsoidal" region option
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2022-04-29 19:46:15 -04:00 |
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44c4d0a4d6
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Merge pull request #3194 from robeme/electrode
ELECTRODE package for constant potential method
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2022-04-29 18:30:29 -04:00 |
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5e18f15435
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remove unused variables
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2022-04-29 15:29:04 -04:00 |
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d0938ce398
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apply clang-format
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2022-04-29 15:13:47 -04:00 |
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80c716b81f
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update false positives
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2022-04-29 15:11:11 -04:00 |
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f09e886fd2
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remove unused function
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2022-04-29 15:10:57 -04:00 |
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47f62838db
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Merge branch 'develop' into electrode
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2022-04-29 14:37:48 -04:00 |
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3c71c07048
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Merge pull request #3230 from athomps/snap-inner-mod
Snap inner cutoff improvements and porting to KOKKOS
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2022-04-29 14:36:48 -04:00 |
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37d2d9e013
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Remove trailing spaces
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2022-04-29 10:56:34 -06:00 |
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3f44f8f50d
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Merge pull request #3236 from lammps/fix-adapt-angle2
bug fix for new fix adapt angle support
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2022-04-29 12:50:10 -04:00 |
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df76673bee
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bdim --> adim in fix adapt
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2022-04-29 10:10:36 -06:00 |
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2f8e708184
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more whitespace
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2022-04-29 09:37:27 -06:00 |
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894b7810b2
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whitespace
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2022-04-29 09:32:24 -06:00 |
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57098f3df7
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Remove extra files
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2022-04-29 09:22:14 -06:00 |
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69a79ba082
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whitespace
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2022-04-29 09:17:24 -06:00 |
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641e769bde
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Revert a3c6baad4c
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2022-04-29 09:03:44 -06:00 |
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c34efcc718
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fixed multielement assignment error
tested in CPU and GPU mode, gets same output for eneriges and forces as build without KOKKOS for various settings of sinner, dinner
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2022-04-29 07:53:39 -06:00 |
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2292caef38
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updated sinner/dinner log output
now logmsg displays all element params for sinner, dinner on same line (replaces only first param + ...)
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2022-04-29 07:48:02 -06:00 |
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6fb3cef39f
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Merge pull request #3031 from Iximiel/develop
Second Moment Aproximation to the Tight Binding addes as pair style
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2022-04-28 22:32:38 -04:00 |
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cb41e354b8
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Merge pull request #3238 from akohlmey/doc-math-funcs
Document special math functions
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2022-04-28 22:11:09 -04:00 |
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a3e0e1a6eb
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fixed multielement assignment error
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2022-04-28 15:57:53 -06:00 |
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eb5d867adf
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Improve erfc
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2022-04-28 13:45:57 +00:00 |
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a05bdfa76c
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add override to polymorph functions
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2022-04-27 18:36:00 -04:00 |
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cd3ce8459b
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enable and apply clang-format
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2022-04-27 18:35:44 -04:00 |
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74afc04580
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remove error comments from header
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2022-04-27 18:29:41 -04:00 |
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233d4ad349
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whitespace fixes
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2022-04-27 18:29:27 -04:00 |
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8481abda05
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Merge branch 'develop' into ellipsoid-region
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2022-04-27 18:28:38 -04:00 |
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55fddf3aac
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update (tentative) release date
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2022-04-27 18:26:07 -04:00 |
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b76594e551
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enforce only newton pair on with smatb pair styles. add unit tests
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2022-04-27 18:08:05 -04:00 |
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2d45e3340f
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move sources and examples for smatb styles to SMTBQ package folders
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2022-04-27 15:14:02 -04:00 |
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585b14f08f
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fix memory leak
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2022-04-27 15:10:55 -04:00 |
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3cfae26b84
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update docs and make part of SMTBQ package
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2022-04-27 15:10:46 -04:00 |
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3b1165ccdc
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update files to be more compatible with LAMMPS' conventions and for code changes
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2022-04-27 15:02:32 -04:00 |
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75d42a87e5
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Merge branch 'develop' into Iximiel/develop
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2022-04-27 14:15:10 -04:00 |
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cdba0da780
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Merge branch 'snap-inner-mod' of github.com:athomps/lammps into snap-inner-mod
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2022-04-27 10:58:43 -06:00 |
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a3c6baad4c
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Removed CPU specific options
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2022-04-27 10:58:22 -06:00 |
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0e1f9968c1
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Merge branch 'develop' of github.com:lammps/lammps into snap-inner-mod
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2022-04-27 10:48:24 -06:00 |
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6439777406
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complete documentation of the MathSpecial namespace
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2022-04-27 11:59:25 -04:00 |
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d857600d9c
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start documenting functions in the MathSpecial namespace
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2022-04-27 04:46:18 -04:00 |
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691ba89b6f
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Merge pull request #3234 from lammps/variable-vector-wildcard
add support for wildcards in variable vectors
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2022-04-26 18:21:46 -04:00 |
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1fcf82aeef
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Merge remote-tracking branch 'github/develop' into variable-vector-wildcard
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2022-04-26 17:54:32 -04:00 |
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56b4671cd8
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Merge pull request #3233 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2022-04-26 17:54:11 -04:00 |
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d8e98cb99d
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make tests more complex and add vector variable expansion
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2022-04-26 17:53:47 -04:00 |
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831caaa150
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Merge branch 'collected-small-changes' into variable-vector-wildcard
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2022-04-26 17:26:17 -04:00 |
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64fff417c3
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test more bound variants
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2022-04-26 17:25:27 -04:00 |
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7eb6c2652f
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update advanced utils tests. include test for expand args
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2022-04-26 16:16:44 -04:00 |
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800e0a7357
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bug fix for new fix adapt angle support
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2022-04-26 09:34:27 -06:00 |
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7663fc6256
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correctly use "type" to detect executables/scripts
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2022-04-26 11:08:31 -04:00 |
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26278643d4
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Port changes to Kokkos
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2022-04-26 08:22:00 -06:00 |
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