v2.16.0

Update docs.

What's Changed

• set version to 2.16.0 by @lmiq in #113
• add jacs au final reference and cover by @lmiq in #114

Full Changelog: v2.16.0...v2.16.0+docs1

v2.16.0

ComplexMixtures v2.16.0

Diff since v2.15.1

Version 2.16.0

• The grid3D function now supports the type keyword argument, to choose from :mddf (default), :coordination_number, or :md_count, parameter that is passed to contributions to build the grid.

Merged pull requests:

• Grid3 d coordination number (#112) (@lmiq)

v2.15.1

ComplexMixtures v2.15.1

Diff since v2.15.0

Version 2.15.1

• Provide some better error messages for group contribution retrieval argument errors.
• Update version of ShowMethodTesting and adjust tests.
• Update PDBTools compat requirement to 3.
• Remove testing temporary files.
• Store test files in Zenodo server instead of Dropbox.

Merged pull requests:

• remove temporary files created for testing (#106) (@lmiq)
• Update caching mechanism in CI workflow (#107) (@lmiq)
• fix show method with updated ShowMethodTesting (#108) (@lmiq)
• update PDBTools compat entry to 3 (#109) (@lmiq)
• Zenodo files (#110) (@lmiq)

v2.15.0

• update documentation

v2.15.0

ComplexMixtures v2.15.0

Diff since v2.14.4

Version 2.15.0

• Implement the renormalize function to compute the normalization with different bulk densities, as using the bulk density as the total simulation density, or a custom density.
• Update publication list.

Merged pull requests:

• update pub list (#103) (@lmiq)
• tools to compute normalizations with different densities (#104) (@lmiq)
• set version to 2.15.0 (#105) (@lmiq)

v2.14.4

Update image link.

v2.14.4

Update image links.

v2.14.4

Update publication list in docs.

v2.14.4

ComplexMixtures v2.14.4

Diff since v2.14.3

Version 2.14.4

• Read chemfiles trajectories in place.

Merged pull requests:

• Read chemfiles trajectories in place. (#101) (@lmiq)
• set version to 2.14.4 (#102) (@lmiq)

Closed issues:

• Issue with Atom Selection mddf calculation @lmiq (#84)

v2.14.3

ComplexMixtures v2.14.3

Diff since v2.14.2

Version 2.14.3

• fix diagonal unitcell test for when cell is not orthorhombic and contains negative vector entries.
• Update FortranFiles dependency to 0.6.2 and use seekstart instead of rewind.

Merged pull requests:

• Fix diag (#99) (@lmiq)