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7662cfe28d
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Merge /home/ndtrung/Codes/lammps-git into eam-gpu
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2021-03-29 13:33:31 -05:00 |
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47b7653d4d
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Merge pull request #2653 from rbberger/code_coverage
Add tests to increase code coverage
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2021-03-24 20:57:46 -04:00 |
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73b9f22681
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Merge pull request #2675 from jrgissing/bond/react-tweak-recent-updates
Bond/react: tweak recent updates
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2021-03-23 13:51:48 -04:00 |
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403a7a6f84
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Merge pull request #2677 from stanmoore1/kk_snap_opt
Optimizations to Kokkos SNAP
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2021-03-23 13:32:02 -04:00 |
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e2591a90cf
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Merge branch 'master' of https://github.com/lammps/lammps into kk_snap_opt
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2021-03-22 11:24:46 -04:00 |
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2bab4808b6
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Improve memory coalescing in Kokkos snap force computation, pointed out by @weinbe2
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2021-03-22 08:28:43 -06:00 |
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b3f465babe
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decrease foward_comm nsize
due to new placement of probability evaluation
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2021-03-20 16:34:55 -04:00 |
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012cdf3763
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performance improvement bugfix
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2021-03-20 16:20:57 -04:00 |
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c4e1255f3e
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Merge pull request #2674 from rbberger/small_changes
Small code changes
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2021-03-19 20:05:41 -04:00 |
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dbe41778fa
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Merge branch 'small_changes' of github.com:rbberger/lammps into small_changes
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2021-03-19 18:51:44 -04:00 |
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06ee5be2ce
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Fix unhandled cases in docs LAMMPS syntax highlighting
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2021-03-19 18:51:21 -04:00 |
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4269eeeef7
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Optimize quadratic Kokkos SNAP, pointed out by @weinbe2
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2021-03-19 17:22:40 -04:00 |
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125ddb0c82
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Merge pull request #2670 from stanmoore1/kk_debye
Fix issues in pair_coul_debye_kokkos
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2021-03-19 16:13:28 -04:00 |
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9707771f1c
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apply UTF-8 character replacement before creating tokens
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2021-03-19 16:10:37 -04:00 |
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6503a7c3ba
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skip explicit temporaries
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2021-03-19 15:52:27 -04:00 |
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1f50557b38
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Adopt utils::strdup in dump styles
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2021-03-19 15:34:43 -04:00 |
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a33a04a392
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Remove redundant has_next() check in Tokenizer
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2021-03-19 14:12:09 -04:00 |
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5d4614b626
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Correct vformat for bigint in dump_custom.cpp
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2021-03-19 14:10:20 -04:00 |
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772d270974
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Merge pull request #2662 from evoyiatzis/master
Addition of a PyLammps script to compute elastic constants using OpenKIM
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2021-03-19 13:43:19 -04:00 |
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41c2a82ccc
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Merge pull request #2666 from akohlmey/collected-small-changes
Collected small changes and fixes
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2021-03-19 13:32:42 -04:00 |
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945ecd1f1c
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Update kim commands
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2021-03-19 13:23:15 -04:00 |
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154b8cb401
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remove dead code
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2021-03-19 11:42:09 -04:00 |
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ca102e4920
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remove dead code
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2021-03-19 11:20:32 -04:00 |
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b9bc226e39
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save style names alongside the classes when using read_data nocoeff
this fixes #2673
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2021-03-19 10:06:02 -04:00 |
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2e7e5aeac4
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make fix gcmc and fix widom compatible with USER-INTEL
this fixes #2672
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2021-03-19 10:04:28 -04:00 |
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a5563e8d04
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simplify using utils::strdup()
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2021-03-18 20:56:04 -04:00 |
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1710fb86d3
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when using INTEL_LR_THREADS from C++11 we must add the threads library
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2021-03-18 20:33:36 -04:00 |
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59c0325f08
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simplify by using utils::strdup()
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2021-03-18 20:22:08 -04:00 |
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0dd32d2f99
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Merge pull request #2671 from rbberger/python_update
Improve LAMMPS error/exception detection in Python package
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2021-03-18 19:37:24 -04:00 |
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ff1b6deff0
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Merge pull request #2668 from ellio167/trim-models-list
Trim models list returned by "kim query ... get_available_models ..." to those installed on user's system
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2021-03-18 18:32:30 -04:00 |
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692802921d
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Add SYCL output to info command
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2021-03-18 14:28:47 -04:00 |
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4c0efceb1e
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Remove invalid thermo accesses
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2021-03-18 14:26:52 -04:00 |
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64ba2f4ee2
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Add missing checks for C++ exceptions
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2021-03-18 14:26:18 -04:00 |
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4cbf8eb2f8
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Fix issues in pair_coul_debye_kokkos, pointed out by @weinbe2
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2021-03-18 11:55:04 -06:00 |
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c5ab2becd7
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fix bug in utils::expand_args()
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2021-03-18 12:25:31 -04:00 |
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d5a1591cd1
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simplify code
- use Tokenizer instead of ValueTokenizer since no value conversions are needed
- don't use fmt::format() when no string formatting is needed
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2021-03-18 12:12:30 -04:00 |
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b6498c8b9b
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Merge pull request #2665 from masterleinad/kokkos_sycl
Allow compiling with SYCL
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2021-03-18 11:27:42 -04:00 |
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482aa7a66d
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Reset LAMMPS_LAMBDA to KOKKOS_LAMBDA
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2021-03-18 14:19:57 +00:00 |
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199595c510
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Small adjustment to log message
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2021-03-17 10:54:55 -05:00 |
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ecbb75ff3c
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removing parentheses from mass dictionary
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2021-03-17 12:30:02 +01:00 |
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05d6c1e757
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Update python/examples/pylammps/elastic/elastic.py
Co-authored-by: Richard Berger <richard.berger@temple.edu>
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2021-03-17 10:37:39 +01:00 |
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611eb306be
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Update python/examples/pylammps/elastic/elastic.py
Co-authored-by: Richard Berger <richard.berger@temple.edu>
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2021-03-17 10:37:24 +01:00 |
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5ba57fdd44
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forgot to delete this line
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2021-03-17 00:21:40 -04:00 |
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2dc0b70575
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simplify some more code by using utils::strdup()
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2021-03-17 00:10:01 -04:00 |
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a76a8eae59
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fix segfault when processing empty lines
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2021-03-16 23:41:18 -04:00 |
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a6773bad5d
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remove unnecessary echo
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2021-03-16 19:40:49 -05:00 |
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42895ac6df
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Merge pull request #2654 from akohlmey/collected-small-changes
Collected small changes
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2021-03-16 19:34:54 -04:00 |
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1b5a7e2e1e
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Merge pull request #2664 from rbberger/pylammps_update
PyLammps Examples update
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2021-03-16 18:45:38 -04:00 |
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2e45c84c6a
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Merge pull request #2655 from akohlmey/collected-refactoring
Collected small code refactoring changes
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2021-03-16 18:39:30 -04:00 |
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46b86f3b1e
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Define LAMMPS_DEVICE_FUNCTION
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2021-03-16 22:20:47 +00:00 |
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