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Chemellia
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ChemistryFeaturization.jl
Interface package for featurizing atomic structures
https://chemistryfeaturization.chemellia.org/dev/
MIT License
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Replace Flux as a dependency with OneHotArrays and bump AtomsBase compat
#139
thazhemadam
closed
9 months ago
1
CompatHelper: bump compat for Flux to 0.13, (keep existing compat)
#138
github-actions[bot]
closed
2 years ago
2
make `featurization` in `FeaturizedAtoms` a `const` once Julia 1.8 is released
#137
thazhemadam
opened
2 years ago
0
tidy up tutorial
#136
rkurchin
closed
2 years ago
1
CompatHelper: bump compat for CSV to 0.10, (keep existing compat)
#135
github-actions[bot]
closed
2 years ago
0
CompatHelper: bump compat for CSV to 0.10, (keep existing compat)
#134
github-actions[bot]
closed
2 years ago
1
CompatHelper: bump compat for CSV to 0.10, (keep existing compat)
#133
github-actions[bot]
closed
2 years ago
1
reorganization, make into interfaces...
#132
rkurchin
closed
2 years ago
6
fix mkl woes
#131
rkurchin
closed
2 years ago
2
Change from DiffEqBase to SciMLBase
#130
ChrisRackauckas
closed
2 years ago
1
Using strings to create Featurizations via GraphNodeFeaturization doesn't work with things other than ElementFeatureDescriptors
#129
Boxylmer
opened
2 years ago
1
Flesh out WeaveFeaturization
#128
DhairyaLGandhi
opened
2 years ago
6
pair and bond features
#127
rkurchin
closed
2 years ago
11
Fix doctests
#126
thazhemadam
closed
2 years ago
4
CompatHelper: add new compat entry for MolecularGraph at version 0.11, (keep existing compat)
#125
github-actions[bot]
closed
2 years ago
0
Update from json package from JSON to JSON3
#124
thazhemadam
closed
2 years ago
2
Migrate from LightGraphs to Graphs.jl
#123
simonschoelly
closed
2 years ago
2
CompatHelper: bump compat for CSV to 0.9, (keep existing compat)
#122
github-actions[bot]
closed
2 years ago
0
build `AtomGraph`s from relative file paths
#121
thazhemadam
closed
2 years ago
3
`AtomGraph`s can't be built from files if a relative path is provided
#120
thazhemadam
closed
2 years ago
0
Graph AD for Forces
#119
DhairyaLGandhi
opened
2 years ago
4
actual SpeciesFeature support
#118
rkurchin
closed
2 years ago
38
CompatHelper: bump compat for CSV to 0.9, (keep existing compat)
#117
github-actions[bot]
closed
2 years ago
1
documentation updates
#116
thazhemadam
closed
2 years ago
3
docs: try to publish to `dev` too
#115
thazhemadam
closed
2 years ago
1
some more docs?
#114
thazhemadam
closed
2 years ago
1
Remove MKL from build
#113
DhairyaLGandhi
closed
2 years ago
4
graph building and file I/O with Xtals.jl
#112
rkurchin
closed
2 years ago
1
Towards graph AD for Forces
#111
DhairyaLGandhi
closed
2 years ago
9
move examples out of src
#110
DhairyaLGandhi
closed
3 years ago
1
`visualize(::AtomGraph)` should write to file
#109
rkurchin
closed
2 years ago
1
PyCall may be a CI hurdle
#108
DhairyaLGandhi
opened
3 years ago
4
move `output_file_path` to positional arguments in `AtomGraph` constructor from file
#107
rkurchin
opened
3 years ago
0
Bring back Windows CIs and fix macOS build issues
#106
thazhemadam
closed
3 years ago
1
dispatch `output_shape` fcn onto GraphNodeFeaturization objects
#105
rkurchin
closed
3 years ago
1
#92 might not be a sustainable fix
#104
thazhemadam
closed
3 years ago
1
slight reorganization
#103
rkurchin
closed
3 years ago
1
update changelog
#102
rkurchin
closed
3 years ago
0
pretty printing
#101
rkurchin
closed
3 years ago
1
Orbital Feature Descriptors and more
#100
thazhemadam
closed
2 years ago
3
pretty printing for `FeaturizedAtoms`
#99
rkurchin
closed
3 years ago
0
add exports for featurize and decode to FeaturizedAtoms
#98
rkurchin
closed
3 years ago
0
Fix atomgraph kwargs
#97
rkurchin
closed
3 years ago
4
Add more docs
#96
thazhemadam
closed
3 years ago
5
Minors fixes for #91
#95
thazhemadam
closed
3 years ago
1
improve/expand tests for FeaturizedAtoms, encoding
#94
rkurchin
opened
3 years ago
2
custom broadcast for featurize
#93
rkurchin
opened
3 years ago
0
deps: build.jl: remove `mkl` and fix broken CI on x64 macOS-latest
#92
thazhemadam
closed
3 years ago
1
Introduce new type for featurizing Atoms objects
#91
thazhemadam
closed
3 years ago
1
At/docs
#90
thazhemadam
closed
3 years ago
3
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