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6478cd98e9
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add extract() function to angle_mesocnt.cpp
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2024-10-14 11:30:20 +02:00 |
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1a6544a04c
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add extract() function to angle_mesocnt.h
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2024-10-14 11:29:47 +02:00 |
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0e10ed24fe
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fix compilation issue with MSVC++
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2024-10-03 15:19:56 -04:00 |
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1bba2c9e06
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third and final round of include-what-you-use updates
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2024-02-28 17:40:17 -05:00 |
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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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df1e2a64d2
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the MESONT package depends on the MOLECULE package since the last upgrade
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2023-08-23 19:03:34 -04:00 |
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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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4d545b3539
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remove Fortran library and the styles based on it from MESONT package
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2023-01-20 18:29:54 -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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fc10c9d354
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MESONT package needs explicit dependencies because mesocnt bond depends on harmonic
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2023-01-06 22:18:50 -05:00 |
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3b2376d0bb
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use virtual inheritance consistently for all atom styles
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2022-12-12 20:37:30 -05:00 |
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6fe8b84c23
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correct updating Makefile.package.setting edits, fix a few broken ones.
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2022-11-30 19:31:00 -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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7e6bd892ed
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apply clang-format
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2022-09-10 03:29:32 -04:00 |
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0c23ba71df
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update md5hash for updated potential
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2022-08-31 11:25:48 -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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46fa86a1e0
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modernize and fix memory leak
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2022-08-30 14:33:23 -04:00 |
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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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3c52be6a44
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prevent clang-format from messing up Style macros
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2022-08-30 13:20:59 -04:00 |
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227d794876
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update MD5HASH for automatic download of updated potential file
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2022-08-30 12:53:20 -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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dd96442230
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further improved error messages
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2022-08-30 13:43:15 +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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baba75c60a
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improved errors in mesocnt bond and angle
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2022-08-30 10:54:28 +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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2803e934d4
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Update src/MESONT/angle_mesocnt.cpp
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2022-08-29 22:05:16 +01:00 |
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d3e5636c88
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removed error message explanation in angle_mesocnt header
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2022-08-29 21:32:38 +01:00 |
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53f1f44d09
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switched buckled flag in angle_mesocnt to int for Windows MPI compatability
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2022-08-29 21:24:14 +01:00 |
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0b466bf910
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added author contributions to all mesocnt code files
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2022-08-29 13:58:35 +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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d8cb79da36
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added neigh_mode toggle in mesocnt/viscous
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2022-08-17 17:37:51 +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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e14997c597
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added gl_init in mesocnt/viscous
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2022-08-16 16:07:37 +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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