v2.8.2

ComplexMixtures v2.8.2

Diff since v2.8.1

• Fix bug in the computation of contributions of subgroups of solute groups that are discontinous molecules in the structure file.
• Computing contributions is much faster.
• Remove the experimental _unsafe_types_from_indices option from contributions, which is not necessary anymore.

Merged pull requests:

• run GC after reading frames and show progress (#42) (@lmiq)
• fix contributions of non-sequential solutes, and improve performance of contributions function (#43) (@lmiq)

v2.8.1

ComplexMixtures v2.8.1

Diff since v2.8.0

• Add (experimental) option _unsafe_types_from_indices::Bool to contributions and ResidueContributions, to compute (much) faster the residue contributions. By default, it is set to false, and the previous safe search of types is used.

v2.8.0

ComplexMixtures v2.8.0

Diff since v2.7.8

New feature:

• save and load ResidueContributions objects.
• some improved error messages.

v2.7.8

ComplexMixtures v2.7.8

Diff since v2.7.7

• Silence warning given in precompilation.

v2.7.7

ComplexMixtures v2.7.7

Diff since v2.7.6

• better warning messages for confusing input types.

v2.7.6

ComplexMixtures v2.7.6

Diff since v2.7.5

• Add better warning messages for ResidueContributions when a coordination_number-only calculation is provided.

v2.7.5

ComplexMixtures v2.7.5

Diff since v2.7.4

• Support ChunkSplitters.jl v3

v2.7.4

ComplexMixtures v2.7.4

Diff since v2.7.3

• Fix printing of one-letter codes for custom residues that do not have three-letter code names, but were defined in PDBTools (ex: SIRAH force-field residues).
• Run CI on 'pre'.
• Fix doc typos.

v2.7.3

ComplexMixtures v2.7.3

Diff since v2.7.2

• fix call to mean and std in write function ("Statistics not defined error").

v2.7.2

• Update units of example description.