v0.6.0

Kinetica v0.6.0

This is a big update - while there shouldn't be any breaking changes to Kinetica, the KineticaASE extension package is now redundant as it has been rolled into this package. This has been done ahead of the planned extension to on-surface reactions, which will make use of much of the existing ASE infrastructure and add much more. The ASENEBCalculator is planned to be the main kinetic interface with these new systems for now, so it will also need hefty updates; combining the two packages so they can be worked on simultaneously makes sense.

Diff since v0.5.11

Merged pull requests:

• Added tracking and output of exploration levels (#33) (@joegilkes)
• Move KineticaASE.jl into main package (#34) (@joegilkes)

v0.5.11

Kinetica v0.5.11

Diff since v0.5.10

Merged pull requests:

• Optional undirected levels at start of iterative exploration (#29) (@joegilkes)

v0.5.10

Kinetica v0.5.10

Diff since v0.5.9

Merged pull requests:

• Allow CRN modification after solve in explorations (#26) (@joegilkes)

v0.5.9

Kinetica v0.5.9

Diff since v0.5.8

Merged pull requests:

• Fix inactive species in unrendered CRN graphs & update paper references (#27) (@joegilkes)

v0.5.8

Kinetica v0.5.8

Diff since v0.5.7

Merged pull requests:

• Fix OpenBabel segfault in frame_to_rdkit (#25) (@joegilkes)

v0.5.7

Kinetica v0.5.7

Diff since v0.5.6

Merged pull requests:

• Fixed overwriting of profile.f/profile.grad methods in condition profiles (#24) (@joegilkes)

v0.5.6

Kinetica v0.5.6

Diff since v0.5.3

Merged pull requests:

• Completed documentation (#19) (@joegilkes)
• Corrected low_k_cutoff to be in line with paper definition (#20) (@joegilkes)
• Added support for CRN graph plotting with Graphviz (#21) (@joegilkes)

v0.5.3

Kinetica v0.5.3

Diff since v0.5.2

Merged pull requests:

• More documentation (#18) (@joegilkes)

v0.5.2

Kinetica v0.5.2

Diff since v0.5.0

Merged pull requests:

• Added icons for docs (#11) (@joegilkes)
• Force CompatHelper to use newest Julia (#12) (@joegilkes)
• Reset CompatHelper to default (#13) (@joegilkes)
• CompatHelper: bump compat for ModelingToolkit to 9, (keep existing compat) (#14) (@github-actions[bot])
• CompatHelper: add new compat entry for OrdinaryDiffEq at version 6, (keep existing compat) (#15) (@github-actions[bot])
• CompatHelper: add new compat entry for DiffEqCallbacks at version 3, (keep existing compat) (#16) (@github-actions[bot])

v0.4.0

Kinetica v0.4.0

Merged pull requests:

• Added inert.in files for tracking inert species between restarts (#3) (@joegilkes)
• Added support for atom mapping (#6) (@joegilkes)
• Get CI running properly (#7) (@joegilkes)
• Added CompatHelper (#8) (@joegilkes)
• Bump to v0.4.0 (#9) (@joegilkes)

Closed issues:

• Inert species incorrectly handled during restarts (#2)
• Reaction hashing not always working (#4)
• Per-reaction atom mapping (#5)