v0.7.1

ChemistryFeaturization v0.7.1

Diff since v0.7.0

Closed issues:

• visualize(::AtomGraph) should write to file (#109)
• Change from DiffEqBase to SciMLBase (#130)

Merged pull requests:

• tidy up tutorial (#136) (@rkurchin)
• CompatHelper: bump compat for Flux to 0.13, (keep existing compat) (#138) (@github-actions[bot])

v0.7.0

ChemistryFeaturization v0.7.0

Diff since v0.6.1

Merged pull requests:

• reorganization, make into interfaces... (#132) (@rkurchin)

v0.6.1

ChemistryFeaturization v0.6.1

Diff since v0.6.0

Closed issues:

• Fix Windows CI (#41)
• fix macOS CI (#77)

Merged pull requests:

• Fix doctests (#126) (@thazhemadam)
• pair and bond features (#127) (@rkurchin)
• fix mkl woes (#131) (@rkurchin)

v0.6.0

ChemistryFeaturization v0.6.0

Diff since v0.5.0

Closed issues:

• make SpeciesFeature implementations, tests (#72)
• AtomGraphs can't be built from files if a relative path is provided (#120)

Merged pull requests:

• actual SpeciesFeature support (#118) (@rkurchin)
• build AtomGraphs from relative file paths (#121) (@thazhemadam)
• Migrate from LightGraphs to Graphs.jl (#123) (@simonschoelly)
• Update from json package from JSON to JSON3 (#124) (@thazhemadam)
• CompatHelper: add new compat entry for MolecularGraph at version 0.11, (keep existing compat) (#125) (@github-actions[bot])

v0.5.0

ChemistryFeaturization v0.5.0

Diff since v0.4.2

Closed issues:

• Examples (#3)
• pretty printing for FeaturizedAtoms (#99)
• #92 might not be a sustainable fix (#104)

Merged pull requests:

• Add more docs (#96) (@thazhemadam)
• Orbital Feature Descriptors and more (#100) (@thazhemadam)
• pretty printing (#101) (@rkurchin)
• update changelog (#102) (@rkurchin)
• slight reorganization (#103) (@rkurchin)
• dispatch output_shape fcn onto GraphNodeFeaturization objects (#105) (@rkurchin)
• Bring back Windows CIs and fix macOS build issues (#106) (@thazhemadam)
• move examples out of src (#110) (@DhairyaLGandhi)
• graph building and file I/O with Xtals.jl (#112) (@rkurchin)
• docs: try to publish to dev too (#115) (@thazhemadam)
• documentation updates (#116) (@thazhemadam)

v0.4.2

ChemistryFeaturization v0.4.2

Diff since v0.4.1

Merged pull requests:

• Minors fixes for #91 (#95) (@thazhemadam)
• add exports for featurize and decode to FeaturizedAtoms (#98) (@rkurchin)

v0.4.1

ChemistryFeaturization v0.4.1

Diff since v0.4.0

Merged pull requests:

• Fix atomgraph kwargs (#97) (@rkurchin)

v0.4.0

ChemistryFeaturization v0.4.0

Diff since v0.3.1

Closed issues:

• fix macOS CI (#77)
• make DummyFeaturization (#85)

Merged pull requests:

• At/docs (#90) (@thazhemadam)
• Introduce new type for featurizing Atoms objects (#91) (@thazhemadam)
• deps: build.jl: remove mkl and fix broken CI on x64 macOS-latest (#92) (@thazhemadam)

v0.3.1

ChemistryFeaturization v0.3.1

Diff since v0.3.0

Merged pull requests:

• Need to import from submodules before doing top-level convenience export, also other minor fixes (#84) (@rkurchin)
• add explicit versions argument (#86) (@thazhemadam)

v0.3.0

ChemistryFeaturization v0.3.0

Diff since v0.2.3

Closed issues:

• more features, sources, allow user to add features (#5)
• custom contextual features (#6)
• Make docs! (#17)
• make a changelog (#53)

Merged pull requests:

• docs deployment (#51) (@rkurchin)
• Restructure (#55) (@rkurchin)
• CompatHelper: bump compat for "DataFrames" to "1.0" (#58) (@github-actions[bot])
• CompatHelper: bump compat for "DataFrames" to "1.1" (#59) (@github-actions[bot])
• src/atoms/atomgraph.jl: fix things broken in 513c520 (#61) (@thazhemadam)
• refactoring: rename fields and use more explicit variable names (#62) (@thazhemadam)
• Add tests for chunk_vec() and encodable_elements() (#63) (@thazhemadam)
• Restructuring for WeaveModel (#66) (@thazhemadam)
• workflows: add a new workflow that makes it easier to use JuliaFormatter (#69) (@thazhemadam)
• combine format suggester and CI to one yaml to use fewer GH actions (#73) (@rkurchin)
• Ingesting the Formatter into CI workflow (#74) (@SinaMostafanejad)
• format using JuliaFormatter (#75) (@thazhemadam)
• fix integration of format checks in CI.yml (#76) (@thazhemadam)
• CompatHelper: add new compat entry for "Reexport" at version "1" (#78) (@github-actions[bot])
• Create EncoderDecoder and the default sub-type for ElementFeatureDescriptor (#79) (@thazhemadam)
• modulify (#80) (@rkurchin)
• Revert "CompatHelper: add new compat entry for "Reexport" at version "1"" (#81) (@thazhemadam)
• keyword argument syntax errors was breaking docs builds, fixed in ele… (#82) (@rkurchin)
• Remove Reexport dependency (#83) (@rkurchin)