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8b8c0ee72d
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Merge pull request #3567 from akohlmey/next_patch_release
Set version strings for next patch release
patch_22Dec2022
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2022-12-22 09:16:33 -05:00 |
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ea8d90059a
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Merge pull request #3566 from akohlmey/collected-small-changes
Final collection of small changes for next patch release
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2022-12-22 02:21:06 -05:00 |
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73c95d43af
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whitespace
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2022-12-21 22:33:15 -05:00 |
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b6701f1892
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improve error messages
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2022-12-21 12:11:34 -05:00 |
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3d8e5be653
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apply clang-format
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2022-12-21 12:11:25 -05:00 |
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5c02803e02
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Merge branch 'develop' into collected-small-changes
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2022-12-21 12:06:26 -05:00 |
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d8620fc34c
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Merge pull request #3553 from evoyiatzis/patch-3
Fixing bug #3545
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2022-12-21 12:05:44 -05:00 |
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12a23b0ef1
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Fixing comment from bug report #3545
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2022-12-21 16:22:56 +02:00 |
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0460649d5b
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add note about porting legacy code to the new Grid3d/Grid2d classes
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2022-12-20 19:27:56 -05:00 |
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4309e0a6c8
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Added important restriction on number of atom types
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2022-12-20 11:55:24 -07:00 |
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e94a89baf7
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update .gitignore and Purge.list for recent changes
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2022-12-20 11:05:32 -05:00 |
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cc34cfb917
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add missing entry to list
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2022-12-20 10:57:38 -05:00 |
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b79f08b8d5
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fix logic bug
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2022-12-20 07:10:28 -05:00 |
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8e36fcfa6a
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address integer overflow issues detected by CodeQL
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2022-12-20 07:04:57 -05:00 |
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aba0ead71f
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programming style changes to reduce warnings from static code analysis
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2022-12-20 06:34:07 -05:00 |
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0f23659523
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fix bug detected by coverity scan
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2022-12-20 06:34:07 -05:00 |
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9e45fba4c4
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skip test where it causes an internal compiler error
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2022-12-20 06:34:00 -05:00 |
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2e6b975878
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update version tag placeholders for added, removed, or changed functionality
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2022-12-19 22:11:06 -05:00 |
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fd41ea9eae
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update version strings for next patch release
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2022-12-19 22:09:48 -05:00 |
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fa6251d83b
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Merge pull request #3560 from akohlmey/collected-small-changes
Collected small changes and fixes for the next patch release
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2022-12-19 21:38:36 -05:00 |
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c160eb7f11
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clear memory before use
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2022-12-19 20:52:15 -05:00 |
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a4f2e452e0
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temporary disable test that is failing consistently on github action w/o explanation
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2022-12-19 20:32:07 -05:00 |
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a44f5c8594
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fix uninitialized memory access in fortran unit test. must have consumer to access compute
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2022-12-19 20:29:52 -05:00 |
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e9b4d2c55d
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fix windows support bug
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2022-12-19 20:04:27 -05:00 |
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078468a94f
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fix uninitialized variable access through local variable scoping
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2022-12-19 19:59:54 -05:00 |
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457746dadc
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Merge branch 'develop' into collected-small-changes
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2022-12-19 19:45:04 -05:00 |
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5deb6df2ad
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Merge pull request #3547 from hammondkd/fortran-fix-external
Completing the Fortran interface
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2022-12-19 18:44:45 -05:00 |
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219b971caf
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Merge branch 'update-mliap' of github.com:rohskopf/lammps into collected-small-changes
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2022-12-19 12:57:39 -05:00 |
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3e9bb99daa
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Merge branch 'develop' into collected-small-changes to resolve merge conflicts
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2022-12-19 12:42:09 -05:00 |
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18d07883c3
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python 2 compatibility
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2022-12-19 12:13:40 -05:00 |
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bc8812c391
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add one more tabulation example showing how to smoothly replace part of a function in a different potential
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2022-12-19 12:13:25 -05:00 |
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72b0a2dfdf
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Merge pull request #3405 from lammps/distributed-grids
Support for distributed grids
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2022-12-19 12:06:25 -05:00 |
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e5bece9a01
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Output python model loading on one proc
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2022-12-19 09:44:16 -07:00 |
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91325d49c5
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update examples and log files for pair style meam/spline
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2022-12-18 11:32:37 -05:00 |
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9de23dd2df
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correct for changed reference results due to fixing the potential file issue
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2022-12-18 11:22:11 -05:00 |
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0cc5a5dbbc
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update pair style meam/sw/spline examples add log files
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2022-12-18 11:18:43 -05:00 |
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387c07e6a2
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update meam/sw/spline examples for Si. add logs
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2022-12-18 11:08:14 -05:00 |
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cc94770928
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correct order of coefficients in pair style dpd/ext docs
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2022-12-18 10:57:32 -05:00 |
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15dfb090c9
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speed up utils::is_double() by putting most likely matching regexps first
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2022-12-18 06:06:22 -05:00 |
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1cd7011b66
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fix incorrect floating point number (missing "e") in meam/sw/spline potential
this also requires updating the unit test
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2022-12-17 23:02:07 -05:00 |
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9137edae10
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fix incorrect detection of leading '-' on floating point numbers
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2022-12-17 22:31:02 -05:00 |
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5a18cea6c9
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tighter checking of what is a valid integer/floating point number
also use the check consistently when converting numbers
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2022-12-17 22:06:50 -05:00 |
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b6c7d24b6d
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do not accept kspace style accuracy values > 1.0, improve error message
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2022-12-17 21:35:44 -05:00 |
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00f8d2b96d
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small fixes
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2022-12-17 16:11:06 -05:00 |
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b70f4c8fa8
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port dpd/ext pair styles to OPENMP package
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2022-12-17 16:07:28 -05:00 |
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bf129ce61a
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add unit tests for dpd/ext pair styles
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2022-12-17 15:43:34 -05:00 |
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3e26056228
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warn about growing the box with read_data add messing up coordinates
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2022-12-16 22:17:56 -05:00 |
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ea5fa92c2f
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2022-12-16 22:16:03 -05:00 |
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17d69b7dbd
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small documentation improvements
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2022-12-16 22:09:30 -05:00 |
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db3ccf93c6
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Merge pull request #3562 from bramoore/intel_fixes
Collection of small fixes to INTEL package
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2022-12-16 20:14:02 -05:00 |
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