v0.9.17

CellListMap v0.9.17

Diff since v0.9.16

• This version is identical to 0.9.15 - it is being recovered to avoid subtle breaking behaviors introduced in 0.9.16, which might require a breaking release.

v0.9.16

CellListMap v0.9.16

Diff since v0.9.15

Version 0.9.16

• Improve scaling when two sets of particles are used.
• Automatic updating of the number of batches if the number of particles change.
• Some code simplification and add comments to code. Fix documentation typos.
• Drop support for Julia 1.9 (requires 1.10)
• The autoswap option was deprecated, and does not have any effect now. Kept for backwards compatibility.

Merged pull requests:

• Automatic nbatches and new CellListPair construction (#111) (@lmiq)
• Tests and simplifications (#138) (@lmiq)
• set version to 0.9.16 (#140) (@lmiq)

Closed issues:

• Increasing number of batches causes an error in map_pairwise! (#106)
• Bad scaling when 2 sets of particles are used. (#108)

v0.9.15

CellListMap v0.9.15

Diff since v0.9.14

Version 0.9.15

• Better error messages and documentation of unitcell requirements.
• Use julia-actions/cache@v2 in CI

Merged pull requests:

• Refactor CI workflow for caching and permissions (#135) (@lmiq)
• Better error message unitcell (#136) (@lmiq)

v0.9.14

Update image and video links in the documentation.

v0.9.14

CellListMap v0.9.14

Diff since v0.9.13

Version 0.9.14

• Document the fact that the order of the pairs output by neighborlist functions is not guaranteed.

Merged pull requests:

• document order of pairs in neighborlists (#133) (@lmiq)

Closed issues:

• NeighborList Order (#132)

v0.9.13

CellListMap v0.9.13

Diff since v0.9.12

Version 0.9.13

• Document the fact that the unitcell matrix is column-major, thus columns are the lattice vectors.

Merged pull requests:

• Document column major cell (#130) (@lmiq)
• set version to 0.9.13 (#131) (@lmiq)

Closed issues:

• unitcell expects columns or rows? (#129)

v0.9.12

CellListMap v0.9.12

Diff since v0.9.11

Version 0.9.12

• Improve type propagation when no PBCs are used, fixing Float32 to Float64 conversion of sides when unitcell=nothing.
• When no PBCs are defined, and the position limits are smaller than the cutoff, with some pathological coordinates, double-counting could occurr. Fixed.

Merged pull requests:

• Type prop nothing unitcell (#127) (@lmiq)

v0.9.11

CellListMap v0.9.11

Diff since v0.9.10

Version 0.9.11

• Fix typo in color definition of non-interface function draw_computing_cell.
• Reduce precompilation work by running smaller examples
• Add tests to random cells with negative off-diagonal elements.

Merged pull requests:

• test cells with negative values (#120) (@lmiq)
• add changelog and changlog CI (#121) (@lmiq)
• Fix draw computing cell (#123) (@lmiq)

Closed issues:

• Error using "CellListMap.draw_computing_cell" (#122)

v0.9.10

CellListMap v0.9.10

Diff since v0.9.9

• Bump PDBTools compat entry (only used for testing).

v0.9.9

CellListMap v0.9.9

Diff since v0.9.8

• fix default implementation of reset_output!(::AbstractArray), which used fill!(zero(T), array) and, thus, was dangerous for mutable element types. Use loop instead.

Merged pull requests:

• fix mutable custom reset, update docs (#117) (@lmiq)
• set version to 0.9.9 (#118) (@lmiq)