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46fa86a1e0
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modernize and fix memory leak
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2022-08-30 14:33:23 -04:00 |
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e6088e73d7
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make runs more reproducible and apply LAMMPS conventions
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2022-08-30 14:28:17 -04:00 |
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4c64a2f2a1
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fix out-of-range memory access in sort function
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2022-08-30 14:27:28 -04:00 |
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dd4260da77
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Merge pull request #3420 from akohlmey/more-set-options
Refactor error handling in set command and add/rename options
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2022-08-30 13:31:16 -04:00 |
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3c52be6a44
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prevent clang-format from messing up Style macros
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2022-08-30 13:20:59 -04:00 |
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8cae52a2cf
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Merge branch 'mesocnt_stable' of https://github.com/phankl/lammps into mesocnt_stable
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2022-08-30 12:59:01 -04:00 |
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80257099de
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Adding methods needed to efficiently create bonds
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2022-08-30 10:58:55 -06:00 |
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1139cb9345
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formatted mesocnt doc files
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2022-08-30 17:53:35 +01:00 |
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227d794876
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update MD5HASH for automatic download of updated potential file
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2022-08-30 12:53:20 -04:00 |
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b0b62fe1ac
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fix death test
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2022-08-30 12:32:22 -04:00 |
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70ad53f125
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newest version of MDI
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2022-08-30 09:56:22 -06:00 |
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70a157f371
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add test for EFF package properties
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2022-08-30 11:41:52 -04:00 |
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8a058ec2a0
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fixed whitespace
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2022-08-30 15:14:34 +01:00 |
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4e5604daef
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Merge remote-tracking branch 'official/fix-pair-dump-skip' into feature/pace-al
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2022-08-30 16:07:10 +02:00 |
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67d0931259
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clang-format on all mesocnt styles
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2022-08-30 15:02:06 +01:00 |
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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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978165377d
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clarify and correct units of "k"
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2022-08-30 05:00:06 -04:00 |
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e3c0b04c39
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Doc tweaks to make it easier to parse for a non-human
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2022-08-30 00:09:18 -05:00 |
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58fcf26581
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add first tests for compute property/atom
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2022-08-29 23:32:41 -04:00 |
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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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118b464a53
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add example for a 1-d pressure profile
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2022-08-29 17:04:48 -04:00 |
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d34f583ae6
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Update doc/src/Packages_details.rst
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2022-08-29 22:04:09 +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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56de9c6d66
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Merge pull request #3419 from akohlmey/collected-small-changes
Collected small changes and bugfixes
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2022-08-29 11:06:00 -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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869980762e
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updated examples
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2022-08-29 13:46:41 +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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bb6ea422b7
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avoid global namespace import in header, more consistency
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2022-08-28 17:22:26 -04:00 |
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634496b509
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consistent naming and style
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2022-08-28 17:06:38 -04:00 |
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0d88f4ccf2
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consistent naming and style
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2022-08-28 12:31:00 -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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6e71318086
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fix typo
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2022-08-28 11:21:38 -04:00 |
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