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166301180b
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Merge pull request #3769 from stanmoore1/kk_optimize
Kokkos package optimizations
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2023-05-17 07:13:04 -04:00 |
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4f57026dc0
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whitespace
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2023-05-16 21:15:01 -04:00 |
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858fd4cc2c
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Small optimization
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2023-05-16 15:23:31 -06:00 |
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b1ee177c0a
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Must use local variable for lambda capture
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2023-05-16 12:43:19 -06:00 |
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b9256fa492
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Reduce memory allocations
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2023-05-16 11:09:37 -06:00 |
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a84470383b
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Merge pull request #3777 from ilia-nikiforov-umn/kim_adapt
Add "scale" attribute to pair_kim to be used with fix adapt
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2023-05-16 07:08:40 -04:00 |
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2328cae55f
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_optimize
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2023-05-15 10:48:51 -06:00 |
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91e0d0411b
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one more programming style tweak
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2023-05-15 02:04:17 -04:00 |
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cf51c94be0
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update unit test for presence of Pair::extract() function in pair style kim
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2023-05-15 02:02:36 -04:00 |
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ed958d8aed
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Merge branch 'develop' into kim_adapt
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2023-05-15 02:01:01 -04:00 |
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d584f2fe50
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follow LAMMMPS' programming style more closely
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2023-05-15 01:58:45 -04:00 |
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17747a3c58
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moved scaling to immediately after compute and removed virial scaling
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2023-05-14 15:07:31 -05:00 |
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2d18883e8b
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Merge pull request #3755 from jtclemm/doc-edits
Reorganization of the programming guide
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2023-05-13 17:22:41 -04:00 |
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c76e85c445
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Merge pull request #3770 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2023-05-13 15:19:13 -04:00 |
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d6d825258e
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Merge pull request #3771 from lammps/variable-current
Change how variables check if computes are current
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2023-05-12 19:26:36 -04:00 |
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8414d23c2b
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use symbolic constants
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2023-05-12 18:04:37 -04:00 |
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ac4cf2dc99
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Merge pull request #3776 from inflowencer/develop
Fixed read-in of initial electron temperature file
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2023-05-12 18:03:50 -04:00 |
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96af466f4a
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as a few details to the discussion of programming languages and their standards
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2023-05-12 15:45:55 -04:00 |
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cd79276309
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small formatting tweaks
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2023-05-12 15:45:24 -04:00 |
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aa069b2cfb
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fix typos
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2023-05-12 15:44:54 -04:00 |
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9a8640ca1a
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Merge pull request #3767 from lammps/vector-variable
Vector-style variable enhancements
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2023-05-12 15:18:08 -04:00 |
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0abb217d59
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whitespace
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2023-05-12 15:13:29 -04:00 |
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5f34f53ab7
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also use 1-based indexing when writing out the electron temperature
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2023-05-12 15:06:34 -04:00 |
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cbb0558778
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correct comments
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2023-05-12 15:06:03 -04:00 |
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b54d39adf9
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minor editing changes
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2023-05-12 11:18:07 -06:00 |
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f1a3d0ce5a
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whitespace
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2023-05-12 11:14:34 -04:00 |
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9ef4d7f320
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allow internal variables in reset_atoms to be used before first run
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2023-05-12 09:06:29 -06:00 |
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54b2a5c17a
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allow internal variables in reset_atoms to be used before first run
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2023-05-12 09:04:42 -06:00 |
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dd3d4e2b50
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bump minimum requirement for building docs to python 3.8
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2023-05-10 19:09:13 -04:00 |
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4c65aa572d
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Prefer custom python interpreter set via -DPython_EXECUTABLE if possible
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2023-05-10 18:48:47 -04:00 |
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7c4883704c
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upgrade sphinx-tabs
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2023-05-10 18:46:55 -04:00 |
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f74947a359
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Fixed read-in of initial electron temperature file
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2023-05-10 15:15:10 -07:00 |
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a92e0030e8
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whitespace
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2023-05-10 17:24:29 -04:00 |
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d2361ffe7d
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add workaround for reset_atoms image
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2023-05-10 17:23:34 -04:00 |
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f015aaff84
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compile time compatibility with swig 4.1
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2023-05-10 16:54:05 -04:00 |
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9890987eec
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Merge remote-tracking branch 'github/develop' into variable-current
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2023-05-10 16:53:49 -04:00 |
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ee5a300643
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updated doc for kim adapt
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2023-05-09 09:24:53 -05:00 |
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4c51264b15
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explain how to keep pairs in the neighbor list even if the scaling factor should be 0.0
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2023-05-09 08:24:02 -04:00 |
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c54ff43806
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compile time compatibility with swig 4.1
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2023-05-09 02:59:12 -04:00 |
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9512568fd8
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improve pair_coeff error message for pair styles derived from PairHybrid
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2023-05-09 02:40:55 -04:00 |
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a6310f170a
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streamlined scaling implementation
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2023-05-08 18:37:51 -05:00 |
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820899cd5e
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use more obvious pair style dpd thermostat examples
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2023-05-08 11:51:30 -04:00 |
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200f740c06
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update variable doc page to explain new behavior
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2023-05-08 09:48:27 -06:00 |
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fceff845c7
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Merge pull request #3754 from kawai125/bugfix-fix_ttm_mod-read_electron_temperatures
fix ttm_mod
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2023-05-08 11:02:14 -04:00 |
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49ac79fcdd
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change error checks for computes that are not current
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2023-05-08 08:55:40 -06:00 |
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abe238ce61
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use correct spelling for semicolon
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2023-05-08 05:54:33 -04:00 |
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a6f60405b6
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resolve formatting issues and add a few style tweaks from languagetool.org
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2023-05-08 05:52:18 -04:00 |
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69f60c5222
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bugfix in fix_ttm
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2023-05-08 10:36:29 +09:00 |
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8ed42f6e4b
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remove unused communication API
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2023-05-07 21:36:29 -04:00 |
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7342f27fb1
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clarify download info
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2023-05-06 22:40:58 -04:00 |
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