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Chemellia
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ChemistryFeaturization.jl
Interface package for featurizing atomic structures
https://chemistryfeaturization.chemellia.org/dev/
MIT License
41
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14
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Cross-link to other chemistry packages
#39
timholy
closed
3 years ago
0
check for windows failure
#38
DhairyaLGandhi
closed
3 years ago
2
trying to fix Windows CI issues
#37
rkurchin
closed
3 years ago
1
throw error if there are NaN's in graph laplacian
#36
rkurchin
closed
3 years ago
2
Use f32 for type stability
#35
DhairyaLGandhi
closed
3 years ago
5
MolecularGraph
#34
timholy
closed
3 years ago
3
bulk version of add_features! function
#33
rkurchin
closed
3 years ago
0
workflows: create Documentation.yml
#32
thazhemadam
closed
3 years ago
0
TagBot trigger issue
#31
JuliaTagBot
closed
3 years ago
16
fix graphplot compat so we can register
#30
rkurchin
closed
3 years ago
1
CompatHelper: add new compat entry for "Compose" at version "0.9"
#29
github-actions[bot]
closed
3 years ago
0
CompatHelper: add new compat entry for "GraphPlot" at version "0.4"
#28
github-actions[bot]
closed
3 years ago
0
More restrictive compats and avoid comprehension to bypass Zygote issues
#27
ChrisRackauckas
closed
3 years ago
1
CompatHelper: bump compat for "DataFrames" to "0.22"
#26
github-actions[bot]
closed
3 years ago
0
CompatHelper: bump compat for "CSV" to "0.8"
#25
github-actions[bot]
closed
3 years ago
0
More options in graph-building
#24
rkurchin
opened
3 years ago
0
allow more edge features
#23
rkurchin
opened
3 years ago
0
parallelize graph-building
#22
rkurchin
opened
3 years ago
6
update graph-building to support nonperiodic systems
#21
rkurchin
closed
3 years ago
2
Make neighbor list building for graphs consistent
#20
rkurchin
closed
3 years ago
1
Register the package!
#19
rkurchin
closed
3 years ago
0
Codecov
#18
rkurchin
closed
3 years ago
0
Make docs!
#17
rkurchin
closed
3 years ago
5
remove nightly from CI
#16
DhairyaLGandhi
closed
3 years ago
0
CompatHelper: add new compat entry for "Glob" at version "1.3"
#15
github-actions[bot]
closed
3 years ago
0
CompatHelper: add new compat entry for "DataStructures" at version "0.18"
#14
github-actions[bot]
closed
3 years ago
0
serialization
#13
rkurchin
closed
3 years ago
0
adding serialization for AtomGraph and AtomFeat types
#12
rkurchin
closed
3 years ago
4
Use GitHub Actions for CompatHelper and CI
#11
DhairyaLGandhi
closed
3 years ago
3
Autodiff the graph building for "forces"
#10
rkurchin
opened
3 years ago
10
add subgraph/"supergraph" functions to AtomGraph
#9
rkurchin
opened
4 years ago
0
add AtomGraph, AtomFeat types
#8
rkurchin
closed
3 years ago
3
AtomGraph type
#7
rkurchin
closed
3 years ago
4
custom contextual features
#6
rkurchin
closed
3 years ago
1
more features, sources, allow user to add features
#5
rkurchin
closed
3 years ago
5
[WIP] more data sources
#4
rkurchin
closed
3 years ago
1
Examples
#3
rkurchin
closed
3 years ago
2
Cif functions
#2
rkurchin
closed
4 years ago
0
basic atomic feat and bond feat functions
#1
SeanXiaoyuSun
closed
4 years ago
2
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