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69da75a9d5
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more error message improvements
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2022-08-30 14:59:16 +01:00 |
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dd96442230
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further improved error messages
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2022-08-30 13:43:15 +01:00 |
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a8f0e113ea
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improved error messages in mesocnt pair styles
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2022-08-30 13:41:25 +01:00 |
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238e6371b2
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improve error message
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2022-08-30 06:21:01 -04:00 |
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2c0eb10d62
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label electron spin with "espin" instead of "spin" but be backward compatible
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2022-08-30 06:20:53 -04:00 |
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bfb15c6cc6
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support setting electron spin and radius with the set command
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2022-08-30 06:11:17 -04:00 |
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baba75c60a
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improved errors in mesocnt bond and angle
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2022-08-30 10:54:28 +01:00 |
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9bd5d766b7
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added mesocnt styles to .gitignore
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2022-08-30 10:18:00 +01:00 |
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330ac4dc5a
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changed MathConst inclusion to individual variables
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2022-08-30 10:15:21 +01:00 |
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f6b2846b8f
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update error messages for compute property/atom
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2022-08-29 22:42:20 -04:00 |
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2803e934d4
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Update src/MESONT/angle_mesocnt.cpp
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2022-08-29 22:05:16 +01:00 |
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d3e5636c88
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removed error message explanation in angle_mesocnt header
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2022-08-29 21:32:38 +01:00 |
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53f1f44d09
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switched buckled flag in angle_mesocnt to int for Windows MPI compatability
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2022-08-29 21:24:14 +01:00 |
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0cc174243c
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workaround for hipcc/dpcpp compilers that silently convert long double to double
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2022-08-29 14:47:33 -04:00 |
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37d4c4c7f1
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properly initialize result storage for per-chunk arrays
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2022-08-29 12:52:16 -04:00 |
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bdac6d3e05
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Merge branch 'develop' into more-set-options
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2022-08-29 12:21:17 -04:00 |
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2f8c370645
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Merge pull request #3418 from akohlmey/fmtlib-9.1-update
Update embedded fmtlib code to version 9.1.0
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2022-08-29 11:36:58 -04:00 |
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0b466bf910
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added author contributions to all mesocnt code files
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2022-08-29 13:58:35 +01:00 |
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26490f4021
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clang-formatted all mesocnt code files
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2022-08-29 13:00:20 +01:00 |
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756a8fab18
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Merge branch 'lammps:develop' into mesocnt_stable
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2022-08-29 12:45:20 +01:00 |
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4acb5a22db
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updated finf interpolation warning
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2022-08-29 12:42:18 +01:00 |
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c5055b87c9
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added different number of quadrature points in fsemi and finf
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2022-08-29 12:39:12 +01:00 |
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74bbbb9e17
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rename "set spin" to "set spin/atom" and "set spin/random" to "set spin/atom/random"
this also adds unit tests and improves error checking and messages
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2022-08-28 19:24:32 -04:00 |
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28925f69f5
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re-initialize neighbor lists at end to clear out the occasional list entry
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2022-08-28 11:38:01 -04:00 |
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1511611ba3
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optimization for large systems when checking overlap on small groups
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2022-08-28 07:18:19 -04:00 |
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c7e4346558
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only print neighbor list info if there are neighbor lists
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2022-08-28 07:17:41 -04:00 |
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5f19f3ba8f
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correct error messages
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2022-08-28 07:16:11 -04:00 |
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4bcd43ff90
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correct pair coeff mixing diagnostic for CLASS2 pair styles
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2022-08-28 05:55:33 -04:00 |
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0e5c758fb8
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fixes for OPENMP versions of dielectric pair styles
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2022-08-28 05:05:28 -04:00 |
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acf17b4851
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correct pair coeff mixing diagnostic for CLASS2 pair styles
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2022-08-28 04:29:17 -04:00 |
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b631a3c553
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-08-27 20:10:59 -05:00 |
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266cb24bb3
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improve error messages in set command
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2022-08-27 16:19:02 -04:00 |
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b6ce6755d9
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add Atom::get_style() method
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2022-08-27 16:13:00 -04:00 |
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57a451e115
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Merge pull request #3414 from Vsevak/tip4p_cornercase
Fix TIP4P/GPU
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2022-08-27 15:11:44 -04:00 |
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0bb0afce8e
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update fmtlib to version 9.1.0
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2022-08-27 13:31:43 -04:00 |
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b9bab9d5e3
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fix logic error introduced in PR #3408
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2022-08-27 10:23:58 -04:00 |
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69b32aef13
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2022-08-27 10:12:58 -04:00 |
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b31b20f336
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print error if extract_setting() uses unknown setting string.
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2022-08-27 07:02:19 -04:00 |
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25ca4317be
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re-introduce factor 1/2 where the average local dielectric constant is used
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2022-08-26 05:24:19 -04:00 |
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39acae7737
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-25 11:07:17 -06:00 |
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546d5a9a2d
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Rewrite cell_size w/o sqrt
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2022-08-25 18:11:43 +03:00 |
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8d77c1daee
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Merge remote-tracking branch 'origin/develop' into tip4p_cornercase
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2022-08-25 17:58:17 +03:00 |
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60b00bfa8f
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update unit tests for variable command
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2022-08-25 05:48:07 -04:00 |
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9205f99373
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Merge branch 'lammps:develop' into improve-errors
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2022-08-25 11:09:52 +08:00 |
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59837dd44b
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improve error messages in run and variable.cpp
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2022-08-25 11:09:21 +08:00 |
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50f7b98821
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one more revert for KOKKOS
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2022-08-23 14:30:22 -04:00 |
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4edf29103e
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whitespace
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2022-08-23 14:27:03 -04:00 |
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61d50988b1
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Merge branch 'HhhhZhou/develop' into collected-small-changes
# Conflicts:
# doc/src/pair_meam.rst
# src/MEAM/meam_funcs.cpp
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2022-08-23 14:24:09 -04:00 |
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54d617b257
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silence compiler warnings
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2022-08-23 14:21:00 -04:00 |
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6a3726425d
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update MEAM to state of latest PR #3412
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2022-08-23 14:20:45 -04:00 |
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