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New cell list pair#110

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lmiq wants to merge 40 commits intomainm3g/CellListMap.jl:mainfrom new_CellListPairm3g/CellListMap.jl:new_CellListPairCopy head branch name to clipboard

+1,435-847

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Commits on Dec 9, 2024

• refactoring to have both sets with cell lists

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Commits on Dec 10, 2024

• use Bool swap instead of type-parameter

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  7d92ef1

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• update calls to read_pdb

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• restructure data of CellListPair to carry the two cell lists

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• loop over cells in CellListPair

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• fix some calls, remove autoswap

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• reorganize code and adjust cross inner loop

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• fix indexing of current cell

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• fix serial cell indexing

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• if x coordinates are updated, now we need to update lists

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• add additional tests for resizing

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• update doctests

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Commits on Dec 11, 2024

• update docs

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• update pdbtools compat entry

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• drop compatibility for Julia < 1.10

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• update downgrade CI

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• update downgrade CI

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  91cec4b

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• fix doctest for the number of threads run on CI

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  c57e0a0

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• update precompiletools compat entry

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  fe06c95

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• implement mapping of coordinates to list. Needs testing and updated docs.

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• add method to support matrix in new function

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• renamed internal function

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• fix case where particle is outside computing box of target cell list

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• nicer test for cartesian position of the cell

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Commits on Dec 12, 2024

• fix allocation, add some documenation, and a jldoctest

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• add BenchmarkTools to docs project

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• better precompilation setup

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• remove conditional running of precompilation for Julai versions

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• add tests for new cross_x_vs_sys function

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• add test for output_threaded=nothing

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• add test for output of nbatches

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• throw @warn and test setting nbatches with parallel=false

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• add test for updateing celllistpair with parallel=false

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• add test for internal argument error

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• add additional pathological coordinate and avoid NaN comparison

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• add tests for show methods

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• throw message for test_show changed

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• document new single-cell list cross interaction method

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Commits on Jan 8, 2025

• Merge branch 'main' into new_CellListPair

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• Merge branch 'main' into new_CellListPair

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