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79f3eb6a4d
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remove debug code
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2023-05-17 17:35:22 -04:00 |
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8736f97792
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remove dead code
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2023-05-17 17:35:14 -04:00 |
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39f61b6af3
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Merge branch 'develop' into pimd_langevin
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2023-05-17 17:30:49 -04:00 |
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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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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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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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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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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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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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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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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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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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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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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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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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b1d0f4afab
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correct timer time output format for timeouts > 24 hours
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2023-05-06 22:40:58 -04:00 |
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15116a0456
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Merge pull request #3766 from stanmoore1/kk_min_bug
Fix issues with Kokkos minimize and fix addforce
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2023-05-06 22:39:39 -04:00 |
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d8584bb15a
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Hacky first pass at kim scaling
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2023-05-06 16:31:30 -05:00 |
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0cd95d64e2
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Merge pull request #3768 from jrgissing/fix_reaxff/species-variable_Nlimit
reax/species: variable input for Nlimit keyword
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2023-05-06 11:15:48 -04:00 |
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b9161843dc
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more robust variable error checks
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2023-05-05 17:41:42 -04:00 |
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0facd4cf66
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support vector variable definitions with embedded blanks
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2023-05-05 01:06:55 -04:00 |
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1b7f9439ad
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simplify parse_vector() method by using Tokenizer class
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2023-05-04 21:14:25 -04:00 |
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6ffa720f87
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Merge branch 'develop' into vector-variable
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2023-05-04 20:14:51 -04:00 |
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0b71371597
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reax/species: variable input for Nlimit keyword
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2023-05-04 20:10:13 -04:00 |
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67b6a1de70
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fixup broken unit tests
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2023-05-04 20:09:57 -04:00 |
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0c10184a69
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whitespace, simplify
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2023-05-04 20:09:45 -04:00 |
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93100adbe0
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debugging and doc pages
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2023-05-04 16:24:15 -06:00 |
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ccc1b200c0
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add output option for vector-style vars
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2023-05-04 12:52:11 -06:00 |
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a0d9854e11
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more thorough tests and PBC handling for compute stress/cartesian
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2023-05-04 03:46:18 -04:00 |
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de45437cc9
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apply clang-format
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2023-05-04 03:32:59 -04:00 |
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b61e06a40f
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must initialize fp to avoid crash in destructor
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2023-05-04 03:32:39 -04:00 |
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936b24e3b0
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allow vector variable to be initialized
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2023-05-03 16:36:05 -06:00 |
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c9cfc952aa
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polishing variable doc page and code
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2023-05-03 14:06:21 -06:00 |
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5a52369fff
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Reading mask too
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2023-05-03 10:41:43 -06:00 |
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b560559b0a
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Fix issues with Kokkos minimize
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2023-05-03 10:37:41 -06:00 |
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62858115b2
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offset positions so bin indices are >= 0 even for positions < 0
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2023-05-03 07:36:27 -04:00 |
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89d59fad61
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Merge branch 'develop' into collected-small-fixes
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2023-05-02 20:47:33 -04:00 |
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8054923941
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Merge pull request #3761 from lammps/count-types
New compute count/type command
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2023-05-02 20:44:55 -04:00 |
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3e3ed89f33
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avoid out-of-range access if an angle/dihedral/improper type is set to 0
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2023-05-02 17:30:23 -04:00 |
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