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4d8ef552c4
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remove dead code, trim namespace imports
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2023-07-10 22:42:49 -04:00 |
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233fb67eaa
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Reverted the zero net induced charge constraint, updated the fix polarize doc page for q_scaled and q
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2023-06-14 00:28:24 -05:00 |
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9e57bedea2
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Fixed bugs when mistakenly replacing all "NULL" with "nullptr" with FixPolarizeFunctional, reduced the number of induced charges so that in.nopbc with dof finishes in a reasonable time
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2023-03-07 11:51:14 -06:00 |
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652c237b5e
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Merge branch 'upstream' into dielectric-updates
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2022-12-25 15:13:46 -06:00 |
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34cc36176a
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Working on fix polarize, the induced charges are not correct for spherical interfaces yet
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2022-12-14 10:02:18 -06:00 |
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96f5e046e5
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Made progress on fix polarize functional, need to review the induced charge-neutral constraint
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2022-12-13 00:13:44 -06:00 |
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32f2acd1a1
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Updated polarize bem/gmres and bem/icc, note that charge in the dump files are now unscaled values, polarize/functional needs work
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2022-12-12 17:55:36 -06:00 |
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2d804937c1
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Working on polarize fixes and kspace styles for q_scaled and q, need tests for nonzero q_free (unscaled) for interface particles
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2022-12-11 00:08:10 -06:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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9d962363a6
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Enforced net induced charges to be zero
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2022-10-21 00:12:40 -05:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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8b31edb102
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programming style updates and clang-format applied
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2022-04-14 16:47:10 -04:00 |
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616349c27b
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Merge branch 'develop' into dielectric-updates
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2022-04-12 16:33:02 -05:00 |
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b05aadf877
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Allowed to set the atom local dielectric values (epsilon)
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2022-04-11 14:18:43 -05:00 |
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8161dff58a
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Added pair style lj/cut/coul/debye/dielectric, added conversion factor epsilon02eq for real units
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2022-04-11 10:54:41 -05:00 |
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200b4f13c7
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use dynamic cast instead of c-style cast when casting from base type to derived class
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2022-04-10 18:18:06 -04:00 |
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dfbeedfded
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convert more neighbor list requests to the new API
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2022-03-08 12:39:05 -05:00 |
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4c0192cae1
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rename forward communication functions for pair, fix, compute, and dump
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2022-02-21 21:15:10 -05:00 |
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1ba77e1629
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apply utils::logical() in more places
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2021-09-21 14:15:02 -04:00 |
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bca99f684f
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update list and order of include files from include-what-you-use analysis
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2021-09-18 14:16:48 -04:00 |
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385220fd4b
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format changes
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2021-09-17 22:50:15 -04:00 |
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9a19a814e4
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apply clang-format to packages
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2021-08-23 21:06:33 -04:00 |
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c9ddee5e38
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Merge pull request #2824 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2021-07-06 20:58:23 -04:00 |
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a61e79ad72
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avoid integer overflow issues reported by CodeQL
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2021-07-03 17:38:48 -04:00 |
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d471f13d27
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non-portable OpenMP pragmas
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2021-07-03 15:55:01 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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