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2bded3da5e
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repeatable example
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2022-08-31 12:42:47 +01:00 |
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4e1a346f5a
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changed SWITCH parameter in pair_mesocnt for better energy conservation
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2022-08-31 12:34:35 +01:00 |
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30191462f5
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added change and add dates to doc
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2022-08-31 12:33:22 +01:00 |
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85965f01ce
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spelling
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2022-08-30 14:44:01 -04:00 |
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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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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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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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8a058ec2a0
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fixed whitespace
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2022-08-30 15:14:34 +01:00 |
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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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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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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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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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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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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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3b1a6f5e8e
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Merge pull request #3409 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-08-27 11:59:19 -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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52264cdaa7
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Merge pull request #3411 from hammondkd/doc-fixes
Documentation edits (round 2)
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2022-08-27 10:12:20 -04:00 |
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08673525b9
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Merge pull request #3408 from crackboy88/improve-errors
Improve errors
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2022-08-27 07:37:31 -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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4069aa3658
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Fixed non-existent dump_custom attribute in dump_modify thresh example
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2022-08-26 00:13:31 -05:00 |
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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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04224e2b53
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use sys.path.insert() instead of sys.path.append() to avoid conflicts with other python packages
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2022-08-25 07:25:13 -04:00 |
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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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bd5cd70eeb
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2022-08-23 14:27:29 -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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