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a5ecef708f
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correctly compute offsets. update unit test files.
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2022-12-22 09:59:55 -05:00 |
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e99bd14fd8
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Merge branch 'develop' into lepton-package
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2022-12-22 09:25:26 -05:00 |
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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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ab72e95d0a
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restart offset for bond style lepton
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2022-12-22 07:26:00 -05:00 |
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2865929558
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update for added source
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2022-12-22 07:11:04 -05:00 |
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48c23788f2
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handle pair_modify shift and enforce the bond lepton has zero energy at r0
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2022-12-22 07:10:48 -05:00 |
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4cbe8b353b
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move shared functionality to utility function added to Lepton library
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2022-12-22 05:37:59 -05:00 |
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3bb6e1ab19
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Merge branch 'develop' into lepton-package
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2022-12-22 04:45:51 -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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5da8242690
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add bond style lepton
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2022-12-22 02:13:51 -05:00 |
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966211bb53
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avoid conflicting names
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2022-12-22 02:13:28 -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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46f514d2ca
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add support for writing binary restart files
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2022-12-21 22:30:05 -05:00 |
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4293771ae8
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silence compiler warnings
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2022-12-21 21:53:25 -05:00 |
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e2f9d59484
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whitespace fixes
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2022-12-21 21:34:56 -05:00 |
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cf0fb7f5df
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build system updates for presets and dependencies
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2022-12-21 21:32:27 -05:00 |
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8511aae211
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add OPENMP package version of pair style lepton
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2022-12-21 21:18:20 -05:00 |
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c64066eb21
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simplify processing of expressions
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2022-12-21 21:16:59 -05:00 |
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969ac57256
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make expression string compact and easier restartable by removing quotes and whitespace
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2022-12-21 21:16:23 -05:00 |
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6c5a698be4
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try to speed up compute kernel
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2022-12-21 19:24:28 -05:00 |
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2cf1793a93
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add unit test for pair style lepton
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2022-12-21 18:29:11 -05:00 |
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76a84d7865
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add pair style lepton
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2022-12-21 18:28:57 -05:00 |
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5f934e3eae
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add LEPTON package build system support for CMake
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2022-12-21 18:28:35 -05:00 |
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c44e87d87a
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avoid name conflict with COLVARS package
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2022-12-21 18:28:04 -05:00 |
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517a2e5e26
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import Lepton library with namespace and header changed to LMP_Lepton
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2022-12-21 14:18:39 -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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