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c03ef56965
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Math replacements and cosmetic edits to documentation
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2022-09-01 01:01:46 -05:00 |
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f54e7b1e18
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Merge branch 'lammps:develop' into doc-fixes
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2022-08-31 21:52:43 -05:00 |
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22f7255e1d
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Merge pull request #3421 from phankl/mesocnt_stable
Major update to mesocnt styles
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2022-08-31 11:54:22 -04:00 |
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0c23ba71df
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update md5hash for updated potential
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2022-08-31 11:25:48 -04:00 |
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0cc6ad8318
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cosmetic. silence compiler warnings. remove dead code.
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2022-08-31 11:25:35 -04:00 |
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a288507934
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corrected friction description
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2022-08-31 15:37:30 +01:00 |
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a85fbd83f4
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mentioned interpolation range dependence of potential on delta1/2 values in doc
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2022-08-31 15:11:01 +01:00 |
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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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9fefb92b8a
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Merge branch 'lammps:develop' into doc-fixes
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2022-08-30 21:48:22 -05:00 |
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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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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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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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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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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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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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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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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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