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0ce25755cd
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second round of include-what-you-use updates
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2024-02-28 15:37:13 -05:00 |
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d2def08778
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a few more define to constexpr translations
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2024-02-06 05:38:14 -05:00 |
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ad855ad7ea
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remove unused constants
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2024-02-05 20:26:23 -05:00 |
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6442e05988
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even more define to static constexpr conversions
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2024-01-25 02:17:28 -05:00 |
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12422ff510
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replace defines with static constexpr declarations
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2024-01-21 15:53:35 -05:00 |
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0d8623c3f2
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simplified logic from clang-tidy
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2023-03-26 21:33:37 -04:00 |
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682bb7c391
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fix cut-n-paste error
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2023-01-21 05:00:56 -05:00 |
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fb3180eae8
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silence compiler warning
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2023-01-07 07:18:25 -05:00 |
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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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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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0cc6ad8318
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cosmetic. silence compiler warnings. remove dead code.
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2022-08-31 11:25:35 -04:00 |
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4e1a346f5a
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changed SWITCH parameter in pair_mesocnt for better energy conservation
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2022-08-31 12:34:35 +01:00 |
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4c64a2f2a1
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fix out-of-range memory access in sort function
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2022-08-30 14:27:28 -04:00 |
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67d0931259
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clang-format on all mesocnt styles
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2022-08-30 15:02:06 +01:00 |
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69da75a9d5
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more error message improvements
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2022-08-30 14:59:16 +01:00 |
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a8f0e113ea
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improved error messages in mesocnt pair styles
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2022-08-30 13:41:25 +01:00 |
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330ac4dc5a
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changed MathConst inclusion to individual variables
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2022-08-30 10:15:21 +01:00 |
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26490f4021
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clang-formatted all mesocnt code files
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2022-08-29 13:00:20 +01:00 |
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4acb5a22db
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updated finf interpolation warning
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2022-08-29 12:42:18 +01:00 |
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c5055b87c9
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added different number of quadrature points in fsemi and finf
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2022-08-29 12:39:12 +01:00 |
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e37abc65fe
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fixed bug in neigh_common with missing self-inclusion of ghost bond atoms
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2022-08-18 15:43:28 +02:00 |
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6297d89382
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use std::set_union for neigh_common, reduces complexity from o(n^2) to o(n log(n))
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2022-08-17 16:50:16 +02:00 |
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60c9f62268
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added input file toggle for neighbor list mode, changed order of arguments and made neighbor list + potential mode arguments optional
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2022-08-17 14:52:25 +02:00 |
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6228ca0a2a
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added old atom and mol id version of bond_neigh which is a lot faster than topology version
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2022-08-17 12:56:28 +02:00 |
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58c3e1d80c
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added numerical integration in finf if psi1 or psi2 are out of interpolation range for splines
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2022-08-15 12:38:46 +02:00 |
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3588c0a7cc
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switched fsemi to gauss-legendre quadrature, 10 quadrature points seem fully converged (vs 100 trapezoid points)
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2022-08-12 16:53:52 +02:00 |
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cc5edbac47
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removed naive bisection and reduced quadrature points
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2022-08-12 16:17:10 +02:00 |
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e160fc841c
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added gauss-legendre quadrature framework
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2022-08-12 16:08:19 +02:00 |
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d0ac9426e5
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added proper neighbor list cutoff support and segment-segment flag to pair_styles
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2022-08-09 14:08:55 +02:00 |
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a99d0aa28e
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added error messages for special_lj and comm vel
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2022-07-18 11:39:02 +02:00 |
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d0ca31e8f1
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removed print statements and added proper warning for interpolation range in phi
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2022-07-15 09:37:54 +01:00 |
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7c31772582
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checkpoint commit, potential seems to be stable
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2022-07-15 09:22:34 +01:00 |
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07c75021bb
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removed numerical differentiation + flip messages, fixed bug in self skip
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2022-07-12 19:54:25 +01:00 |
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6ecf738b08
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self-chain interactions added with cutoff
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2022-07-12 11:32:32 +01:00 |
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c3d57760fe
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fixed zero-size memory allocation for empty chainlist
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2022-06-04 20:35:06 +01:00 |
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dba18c1c8d
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moved mode check to compute loop rather than neighbor list creation
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2022-06-03 19:15:30 +01:00 |
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dac00dde27
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removed mesolj function, moved contents back to compute + changed pair_mesocnt_viscous to prepare for segment-segment interactions with friction
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2022-06-02 16:10:08 +01:00 |
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da1b599589
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added some optimisations to prevent unnecessary force calculations
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2022-06-02 15:45:00 +01:00 |
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59eadfecc4
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removed print statements
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2022-06-01 17:38:03 +01:00 |
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b89acb15a6
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fixed segment orientation for exact segmeent-segment calculation
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2022-06-01 16:51:56 +01:00 |
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763b323f7c
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added exact segment-segment calculation, energy works, forces don't and no optimisation
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2022-05-29 10:55:36 +01:00 |
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57115f1769
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reverted end identification to type comparison + added if statement for segment-segment mode
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2022-05-27 17:35:50 +01:00 |
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d37df9350c
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added buckled flag as custom atom property to angle_mesocnt, used by pair_mesocnt to determine if substitute chain heuristic can be used
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2022-05-27 15:13:27 +01:00 |
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e8493a08b4
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destroying selfid
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2022-05-12 15:46:23 +01:00 |
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ad25fd78e0
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fixed forward comm bug for tube ends
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2022-05-12 14:31:15 +01:00 |
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f15c4852c9
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added forward comm case for less than two 1-2 neighbors (for cnt ends)
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2022-05-11 20:29:16 +01:00 |
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2a7d6adb31
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added self-interaction exclusion based on bond topology
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2022-05-11 19:07:32 +01:00 |
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dd5305bfd0
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added self-interaction chain identification, now needs to be removed
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2022-05-11 17:43:44 +01:00 |
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09f82d5fea
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removed old neighbor chain construction functions
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2022-05-05 12:35:44 +01:00 |
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055ed24653
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removed print statements again
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2022-05-05 11:43:37 +01:00 |
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