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6d6e2a7920
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add simple check whether the compiled executable can actually run
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2021-03-24 21:51:55 -04:00 |
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a772c3b7d2
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test a few more functions and constants
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2021-03-24 21:27:32 -04:00 |
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d04d326413
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more tests for expressions and vector style variables
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2021-03-24 18:02:30 -04:00 |
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55b0e33200
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fix typo
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2021-03-24 18:01:48 -04:00 |
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aab51fe70e
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more coverage of utility functions in Variable class
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2021-03-24 16:47:56 -04:00 |
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157698543f
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add tests for "next" command
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2021-03-24 16:47:08 -04:00 |
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407212153f
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create more variables of different styles
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2021-03-24 15:14:58 -04:00 |
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cc54f553e0
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complete tests for if command booleans
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2021-03-24 14:35:48 -04:00 |
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51946205ce
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add YAML files for MLIAP nn and quadratic snap model input
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2021-03-24 12:26:07 -04:00 |
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487c55edf0
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simplify and apply clang-format
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2021-03-24 11:24:55 -04:00 |
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b6a030532d
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add tests for boolean evaluation in "if" command
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2021-03-24 10:33:00 -04:00 |
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67f1f12c20
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more tests for expressions
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2021-03-23 21:42:45 -04:00 |
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85d1257222
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move redundant enumerator to Variable class definition in variable.h
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2021-03-23 21:41:50 -04:00 |
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4f46ee30a2
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avoid crash when functions expecting an argument are used without
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2021-03-23 18:13:01 -04:00 |
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346c36e227
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replace redundant functions to handle constants with (unordered) map
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2021-03-23 17:48:47 -04:00 |
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1efd72eb58
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a couple more expressions and functions
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2021-03-23 16:55:05 -04:00 |
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1ebb600829
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add tests for expressions and functions
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2021-03-23 16:47:40 -04:00 |
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014f9ad527
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simplify Variable::parse_args() by using Tokenizer class
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2021-03-23 16:47:04 -04:00 |
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16c08516a7
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test definition of more different variable styles
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2021-03-23 16:14:40 -04:00 |
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08d4fec142
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add framework for testing the variable command
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2021-03-23 14:38:54 -04:00 |
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875327117b
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add unit test for dihedral styles table and table/cut
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2021-03-23 08:07:35 -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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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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