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96e22b1104
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disable CUDA support with Eigen3
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2022-04-20 18:50:55 -04:00 |
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5242b5557f
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Merge branch 'develop' into less-fmtlib-warnings
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2022-04-20 18:24:06 -04:00 |
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4544664edc
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comment out assertion causing many warnings
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2022-04-20 18:14:10 -04:00 |
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38093ffe47
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KOKKOS doesn't require nvcc_wrapper anymore when compiling with CMake
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2022-04-20 18:13:42 -04:00 |
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c62e2ad4d1
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disable warnings with PGI/NVHPC compilers and import CMAKE_TUNE_FLAGS
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2022-04-20 17:39:33 -04:00 |
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aebbd04297
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Merge pull request #3222 from akohlmey/fasthtml
Add fasthtml target for faster testing of .rst to .html translation
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2022-04-20 17:16:23 -04:00 |
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da0e0359b6
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Merge pull request #3221 from akohlmey/ttm_mod_fix
Fix file reader bug in fix ttm/mod
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2022-04-20 16:55:10 -04:00 |
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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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a8e5e0e515
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use python -m venv instead of virtualenv
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2022-04-20 15:49:22 -04:00 |
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42d875a411
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add fasthtml target for faster testing of .rst to html translation
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2022-04-20 15:02:00 -04:00 |
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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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bc0236d869
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Bugfix tagint type for tags
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2022-04-20 18:49:55 +02:00 |
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a3a3354d1b
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fix file reader bug and add ttm/mod example
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2022-04-20 11:52:36 -04:00 |
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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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ac00cdb67f
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fixed typo in viscous loop increment
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2022-04-20 16:09:38 +01:00 |
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f6523851b5
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Explcitly state that fix nve uses velocity-Verlet integrator
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2022-04-20 08:58:53 -06:00 |
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c086664c2a
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Per-atom vector usage
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2022-04-20 16:23:44 +02:00 |
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9d1d552fde
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bugfix init_list for etypes
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2022-04-20 16:23:44 +02:00 |
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df5b1a228d
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tweak epsilon for macos/arm64
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2022-04-19 21:57:43 -04:00 |
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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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4c57820188
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Applied the Modine transpose to x,y,z
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2022-04-19 11:48:16 -06:00 |
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ab73faee09
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Removed EPS trick that was causing some unexpected reordering
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2022-04-19 11:33:59 -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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44e4510251
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replace vector for storing regions with unordered_set for simpler processing
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2022-04-16 11:17:55 -04:00 |
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aa4787f604
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complete region handling refactor
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2022-04-16 00:17:39 -04:00 |
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cbb4abc55c
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improve formatting
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2022-04-15 17:12:31 -04:00 |
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f909d7760d
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Remove deprecated LJ Aluminum example
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2022-04-15 14:29:58 -06:00 |
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