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Surface forces#488

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moritzgubler wants to merge 103 commits intoMRChemSoft:masterMRChemSoft/mrchem:masterfrom moritzgubler:surface_forcesmoritzgubler/mrchem:surface_forcesCopy head branch name to clipboard

+6,492-32

Commits

Commits on Apr 16, 2024

• density wrong

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  b498633

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• better plots

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  ac6dd6d

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Commits on Apr 17, 2024

• add new directory

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  ba79c2c

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• add docs

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• add header

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  0c65c1d

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• move stuff around

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  d3fec08

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• it compiles

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  dba6fd8

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• maxwell test running

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  2eee72b

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• maxwell stress correct

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  45a809b

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Commits on Apr 19, 2024

• xc extraction working

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Commits on Apr 22, 2024

• add hessian operator

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  25a412c

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• add test for kinetic stress

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• add other template

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  944ff7f

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• change types

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  69a3990

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• working for tiny radius

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  6a6b6d9

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Commits on Apr 23, 2024

• surface force working for one orbital

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  139649f

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• cleanup surface force function

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  dac3be0

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• multiple orbitals fix

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  ba24584

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• delete unused stuff

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  9115c52

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• prepare for tests

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  ff7a1ce

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• more points

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  e402bbc

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• switch to surface forces and debug info

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  0cf22e0

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Commits on Apr 24, 2024

• fix initialization of nabla

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  ea6e9f8

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• add check

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  90ad7c7

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• reduce number of grid points

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  9dfc7ba

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• average over different radii

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  2978a21

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• more averaging

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  7b0f913

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Commits on Apr 25, 2024

• pass operators

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  098b59c

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• add timer

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  41fc2d3

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• better radii

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  f52ed1e

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Commits on May 1, 2024

• add auto radius

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  25109bd

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• break symmetry

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  88df4a8

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• make sqnm energy free

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  2c26116

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• choose better radii

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  fa73276

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Commits on May 2, 2024

• make radii more random

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  9e0706f

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• less radii

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  3e8ca93

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Commits on May 5, 2024

• add lebvedev shift integration

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  6a7c4cc

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• larger tiny radius

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  9aca8e2

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Commits on May 6, 2024

• more moderate smoothing

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  eca0860

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• more points

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  5836292

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Commits on May 10, 2024

• make forces faster

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  635ef12

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Commits on May 12, 2024

• start work on finite nucleus

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  d9e2d27

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Commits on May 31, 2024

• fix typo

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  6905b7b

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• update template and helper

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  b07e4a8

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• automatic changes

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  609e6c7

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• adjust driver

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  d612212

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• pass new parameters to code

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  53bc18c

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• add linebreaks

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  18e5f47

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Commits on Jun 4, 2024

• input mech not yet working

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  668402a

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Commits on Jun 5, 2024

• fix all bugs

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  fc14ee6

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• new lebvedev files

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  ae36e91

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• add noise estimation

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  2f4d6f8

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• remove old comment

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  947e5f5

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• use parameters from input file

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  cdc41de

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• move lebvedev files to share

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  623cd2d

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• install lebvedev data files and pass their location to source code in preprocessor directive

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  9fbf0a3

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• adjust paths

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  d34cb31

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• use fewer lebvedev points

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  3f613be

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Commits on Jun 6, 2024

• add new parameter

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  5abc1e4

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• convert matrix to vector

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  d8d858e

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• add finite nucleus but do not use it.

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  947b012

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Commits on Jun 12, 2024

• Merge branch 'master' into surface_forces

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  35ec6be

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• remove unused includes

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  44b016d

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• add more documentation

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  349becf

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Commits on Jul 17, 2024

• remove typo

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  9c8a73a

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• fix typo in doc

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  6b9ffc9

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• add lebvedev data

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  07decab

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• add meta utils

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  35e866c

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Commits on Jul 18, 2024

• get rid of reading files

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  88b8e27

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• get rid of lebedev data files

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  bc637f0

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Commits on Jul 19, 2024

• suggestion from peter

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  987dbca

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• it compiles

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  e9103de

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Commits on Jul 22, 2024

• fix it again

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  df71ece

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Commits on Jul 23, 2024

• start work on xcfun

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  4400abf

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Commits on Jul 30, 2024

• working but mess

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  475a1f1

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Commits on Jul 31, 2024

• better interface

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  62d9774

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• gga working

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  2a1da0c

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• open shell gga working

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  f829a77

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• revert changes in xc operator

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  e4d550f

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• rename files

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  9fb3893

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• rename functions

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  eba9cb1

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• move xc stress to seperate file

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  fec3b6c

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• adjust tests

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  2bfcf2f

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• add more documentation and namespaces

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  13b89d8

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Commits on Aug 1, 2024

• remove averaging feature

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  be22297

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• remove averaging parameters

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  642c71b

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• update input parser

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  6f5d1c2

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Commits on Aug 6, 2024

• output more digits in xyz file

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  51417d4

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Commits on Aug 7, 2024

• make xc potentials visible

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  210cff8

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• make xc operator to get wavelet represantation of xc potential

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  cf2fcc6

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• use wavelet represenatation for xc potential in gga case

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  6c75108

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• add new radius_factor keyword.

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  4992efd

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• remove prints

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  6fa276a

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Commits on Aug 8, 2024

• remove orbitalvectors

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  64bf02b

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• more prints

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  f3552f2

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• turn on xc stress again

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  e2f1395

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Commits on Aug 12, 2024

• Merge branch 'master' into surface_forces_fix_MPI

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  a32c309

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• debugging

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  34c9bf0

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• remove prints

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  2f44450

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• mpi working

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  1dca98f

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• add test

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  fc49bac

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• reorganize calculation of nuclear gradients

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  9408238

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Commits on Oct 25, 2024

• Merge branch 'master' into surface_forces

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