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2b51a92231
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error check for per-atom eng/virial request
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2022-05-18 10:13:56 -06:00 |
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df2ecf5bf8
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timings, energy, virial tallying
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2022-05-18 08:49:31 -06:00 |
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dbcc08ba00
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more refactoring for memory usage
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2022-05-17 16:26:53 -06:00 |
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e07b46c771
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refactoring edits
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2022-05-17 14:40:09 -06:00 |
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510e78d4d3
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test scripts
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2022-05-17 12:44:11 -06:00 |
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1f4ad99177
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one more virial sign flip in dispersion
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2022-05-06 09:33:55 -06:00 |
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4e61530593
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sign flip on bitorsion virial
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2022-05-05 15:07:26 -06:00 |
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329a299952
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virial change for bitorsions
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2022-05-05 13:34:32 -06:00 |
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31281d466d
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fix typo in angle_amoeba virial
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2022-05-05 13:30:55 -06:00 |
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221142a36d
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sign flips for virial terms
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2022-04-28 17:12:01 -06:00 |
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f7cdfdd884
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remove debug in bitorsion
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2022-04-22 16:03:48 -06:00 |
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e43730bd74
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add chkttor method to bitorsions
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2022-04-22 15:30:16 -06:00 |
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a88efcbbda
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sign flip in pitorsion
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2022-04-22 13:50:48 -06:00 |
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1d12069daf
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fix typo in index
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2022-04-22 13:18:30 -06:00 |
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501ef071c5
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revert to original pitorsion code
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2022-04-21 10:06:53 -06:00 |
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04ac4c4695
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debug info for bitorsions
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2022-04-20 16:55:56 -06:00 |
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f52e40772b
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bitorsion for ubi
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2022-04-20 14:16:11 -06:00 |
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af1851a6bb
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sign flip on pitorsion forces
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2022-04-20 11:45:55 -06:00 |
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240056f5a6
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tweak to README
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2022-04-20 09:43:14 -06:00 |
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ee74d9761c
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reorder pitorsion atoms
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2022-04-20 09:41:06 -06:00 |
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cfff30130f
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tagint change
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2022-04-19 16:33:54 -06:00 |
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a51749b3e9
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force sign flip in improper amoeba
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2022-04-19 16:30:32 -06:00 |
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e20892fc89
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one more tagint change
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2022-04-19 15:35:26 -06:00 |
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cc5bfd934d
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change tagint to double storage
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2022-04-19 11:49:55 -06:00 |
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44a4f3cff8
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merge with Axel changes
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2022-04-19 09:14:56 -06:00 |
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bae7fd74b0
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doc page tweaks
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2022-04-19 09:09:31 -06:00 |
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c015851fbf
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fix 64-bit bug
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2022-04-19 07:39:07 -04:00 |
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f335b9afc0
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add AMOEBA package to "most" preset in GNU build
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2022-04-19 04:38:41 -04:00 |
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a73fc87f90
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add AMOEBA package to CMake build system
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2022-04-19 04:35:25 -04:00 |
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a9ac398d2b
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correct for updated forward/reverse comm API
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2022-04-18 22:08:05 -04:00 |
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df74043d03
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correct homepage URL
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2022-04-18 21:23:11 -04:00 |
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89195363d6
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whitespace
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2022-04-18 21:20:13 -04:00 |
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25b0454505
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fix various issues for building the manual cleanly: latex, links, escapes, formatting
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2022-04-18 21:19:30 -04:00 |
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0a9106a81c
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final sync with current develop
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2022-04-18 17:54:32 -06:00 |
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d3b70c7d5d
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more changes to sync with new templated GridComm
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2022-04-18 17:52:18 -06:00 |
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409c38ece1
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missed one change
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2022-04-18 17:31:12 -06:00 |
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f8f2b9542e
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sync with current develop
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2022-04-18 17:29:23 -06:00 |
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353ebb11f1
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add README for tinker2lmp.py
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2022-04-18 16:52:34 -06:00 |
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8932d9ffaa
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doc pages for AMOEBA/HIPPO
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2022-04-18 16:38:41 -06:00 |
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71e96e8b7c
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Merge pull request #3212 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2022-04-18 09:33:28 -04:00 |
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f40b8f5694
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Merge branch 'develop' into dielectric-updates
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2022-04-17 17:47:55 -04:00 |
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9228855257
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cosmetic
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2022-04-17 17:47:38 -04:00 |
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c820eeb118
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re-apply clang-format
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2022-04-17 17:47:31 -04:00 |
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7c64ff6634
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Improved the precision of the conversion factor epsilon0e2q, added more options for units, ensured that qqrd2e be included in efield in several pair styles, and updated the fix polarize doc page
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2022-04-17 12:01:41 -05:00 |
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21f24ef572
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Merge pull request #3218 from lammps/mdi-new-functions
MDI new functions
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2022-04-14 20:48:51 -04:00 |
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a0a82cad0b
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Merge pull request #3214 from stanmoore1/kk_tersoff_bugfix
Fix issues in Kokkos Tersoff and Stillinger-Weber pair styles
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2022-04-14 17:28:59 -04:00 |
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e66fb6a1c1
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apply clang-format
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2022-04-14 17:28:05 -04:00 |
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64b1c45a49
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update MDI library and checksum
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2022-04-14 17:27:20 -04:00 |
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20827b4105
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sync with new version of MDI library
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2022-04-14 15:00:09 -06:00 |
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26f6976568
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move errorfunction complement approximation factor into shared namespace
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2022-04-14 16:47:38 -04:00 |
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