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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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make `validate_features` function
#89
rkurchin
closed
3 years ago
1
make a `validate_features` function
#88
rkurchin
opened
3 years ago
0
add DummyFeaturization
#87
rkurchin
closed
3 years ago
2
add explicit `versions` argument
#86
thazhemadam
closed
3 years ago
0
make `DummyFeaturization`
#85
rkurchin
closed
3 years ago
1
Need to import from submodules before doing top-level convenience export, also other minor fixes
#84
rkurchin
closed
3 years ago
1
Remove Reexport dependency
#83
rkurchin
closed
3 years ago
1
keyword argument syntax errors was breaking docs builds, fixed in ele…
#82
rkurchin
closed
3 years ago
0
Revert "CompatHelper: add new compat entry for "Reexport" at version "1""
#81
thazhemadam
closed
3 years ago
0
modulify
#80
rkurchin
closed
3 years ago
1
Create `EncoderDecoder` and the default sub-type for `ElementFeatureDescriptor`
#79
thazhemadam
closed
3 years ago
3
CompatHelper: add new compat entry for "Reexport" at version "1"
#78
github-actions[bot]
closed
3 years ago
0
fix macOS CI
#77
thazhemadam
closed
2 years ago
2
fix integration of format checks in `CI.yml`
#76
thazhemadam
closed
3 years ago
2
format using JuliaFormatter
#75
thazhemadam
closed
3 years ago
0
Ingesting the Formatter into CI workflow
#74
SinaMostafanejad
closed
3 years ago
0
combine format suggester and CI to one yaml to use fewer GH actions
#73
rkurchin
closed
3 years ago
0
make `SpeciesFeature` implementations, tests
#72
rkurchin
closed
2 years ago
9
some `ElementFeature` convenience functions
#71
rkurchin
opened
3 years ago
5
finish updating WeaveModel-related stuff for restructure
#70
rkurchin
opened
3 years ago
5
workflows: add a new workflow that makes it easier to use JuliaFormatter
#69
thazhemadam
closed
3 years ago
1
add a new workflow that makes it easier to use `JuliaFormatter`
#68
thazhemadam
closed
3 years ago
0
add a new formatters
#67
thazhemadam
closed
3 years ago
0
Restructuring for `WeaveModel`
#66
thazhemadam
closed
3 years ago
1
Use Intervals.jl in onehot-decode
#65
rkurchin
opened
3 years ago
0
Coulomb Matrix featurization
#64
rkurchin
opened
3 years ago
0
Add tests for `chunk_vec()` and `encodable_elements()`
#63
thazhemadam
closed
3 years ago
0
refactoring: rename fields and use more explicit variable names
#62
thazhemadam
closed
3 years ago
0
src/atoms/atomgraph.jl: fix things broken in 513c520
#61
thazhemadam
closed
3 years ago
0
rdkit deps via RDKitMinimalLib
#60
rkurchin
opened
3 years ago
0
CompatHelper: bump compat for "DataFrames" to "1.1"
#59
github-actions[bot]
closed
3 years ago
0
CompatHelper: bump compat for "DataFrames" to "1.0"
#58
github-actions[bot]
closed
3 years ago
0
make features unitful?
#57
rkurchin
opened
3 years ago
3
test: reorganize tests, and overall structure of test/ directory
#56
thazhemadam
closed
3 years ago
2
Restructure
#55
rkurchin
closed
3 years ago
17
CompatHelper: bump compat for "Flux" to "0.12"
#54
github-actions[bot]
closed
3 years ago
0
make a changelog
#53
rkurchin
closed
3 years ago
0
src: pmg_graphs: fix return value issue, and add new test
#52
thazhemadam
closed
3 years ago
3
docs deployment
#51
rkurchin
closed
3 years ago
6
Fix the overwrite option
#50
thazhemadam
closed
3 years ago
0
other neighbor list options
#49
rkurchin
opened
3 years ago
0
Increase code Coverage
#48
thazhemadam
closed
3 years ago
0
Support option for overwrites in build_graphs_batch()
#47
thazhemadam
closed
3 years ago
1
Set up Basic Documentation + fix a couple of minor issues
#46
thazhemadam
closed
3 years ago
2
add "overwrite" option in build_graphs_batch
#45
rkurchin
closed
3 years ago
2
more miscellaneous fixes
#44
rkurchin
closed
3 years ago
0
docstrings
#43
rkurchin
closed
3 years ago
0
batch processes improvements
#42
rkurchin
closed
3 years ago
2
Fix Windows CI
#41
rkurchin
closed
2 years ago
1
Option of numerical and not just one-hot features
#40
rkurchin
opened
3 years ago
1
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