Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / Chemellia/ChemistryFeaturization.jl issues and pull requests

#139 - Replace Flux as a dependency with OneHotArrays and bump AtomsBase compat

Pull Request - State: closed - Opened by thazhemadam about 1 year ago - 1 comment

#138 - CompatHelper: bump compat for Flux to 0.13, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] over 2 years ago - 2 comments

#137 - make `featurization` in `FeaturizedAtoms` a `const` once Julia 1.8 is released

Issue - State: open - Opened by thazhemadam over 2 years ago
Labels: good first issue, longterm

#136 - tidy up tutorial

Pull Request - State: closed - Opened by rkurchin over 2 years ago - 1 comment

#134 - CompatHelper: bump compat for CSV to 0.10, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] almost 3 years ago - 1 comment

#133 - CompatHelper: bump compat for CSV to 0.10, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] almost 3 years ago - 1 comment

#132 - reorganization, make into interfaces...

Pull Request - State: closed - Opened by rkurchin almost 3 years ago - 6 comments

#131 - fix mkl woes

Pull Request - State: closed - Opened by rkurchin almost 3 years ago - 2 comments

#130 - Change from DiffEqBase to SciMLBase

Issue - State: closed - Opened by ChrisRackauckas almost 3 years ago - 1 comment

#128 - Flesh out WeaveFeaturization

Pull Request - State: open - Opened by DhairyaLGandhi almost 3 years ago - 6 comments

#127 - pair and bond features

Pull Request - State: closed - Opened by rkurchin about 3 years ago - 11 comments

#126 - Fix doctests

Pull Request - State: closed - Opened by thazhemadam about 3 years ago - 4 comments

#124 - Update from json package from JSON to JSON3

Pull Request - State: closed - Opened by thazhemadam about 3 years ago - 2 comments

#123 - Migrate from LightGraphs to Graphs.jl

Pull Request - State: closed - Opened by simonschoelly about 3 years ago - 2 comments

#121 - build `AtomGraph`s from relative file paths

Pull Request - State: closed - Opened by thazhemadam about 3 years ago - 3 comments

#120 - `AtomGraph`s can't be built from files if a relative path is provided

Issue - State: closed - Opened by thazhemadam about 3 years ago
Labels: bug

#119 - Graph AD for Forces

Pull Request - State: open - Opened by DhairyaLGandhi about 3 years ago - 4 comments

#118 - actual SpeciesFeature support

Pull Request - State: closed - Opened by rkurchin about 3 years ago - 38 comments

#117 - CompatHelper: bump compat for CSV to 0.9, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] about 3 years ago - 1 comment

#116 - documentation updates

Pull Request - State: closed - Opened by thazhemadam about 3 years ago - 3 comments

#115 - docs: try to publish to `dev` too

Pull Request - State: closed - Opened by thazhemadam about 3 years ago - 1 comment

#114 - some more docs?

Pull Request - State: closed - Opened by thazhemadam about 3 years ago - 1 comment

#113 - Remove MKL from build

Pull Request - State: closed - Opened by DhairyaLGandhi over 3 years ago - 4 comments

#112 - graph building and file I/O with Xtals.jl

Pull Request - State: closed - Opened by rkurchin over 3 years ago - 1 comment

#111 - Towards graph AD for Forces

Pull Request - State: closed - Opened by DhairyaLGandhi over 3 years ago - 9 comments

#110 - move examples out of src

Pull Request - State: closed - Opened by DhairyaLGandhi over 3 years ago - 1 comment

#109 - `visualize(::AtomGraph)` should write to file

Issue - State: closed - Opened by rkurchin over 3 years ago - 1 comment
Labels: enhancement, good first issue

#108 - PyCall may be a CI hurdle

Issue - State: open - Opened by DhairyaLGandhi over 3 years ago - 4 comments

#107 - move `output_file_path` to positional arguments in `AtomGraph` constructor from file

Issue - State: open - Opened by rkurchin over 3 years ago
Labels: enhancement, priority

#106 - Bring back Windows CIs and fix macOS build issues

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 1 comment

#105 - dispatch `output_shape` fcn onto GraphNodeFeaturization objects

Pull Request - State: closed - Opened by rkurchin over 3 years ago - 1 comment

#104 - #92 might not be a sustainable fix

Issue - State: closed - Opened by thazhemadam over 3 years ago - 1 comment

#103 - slight reorganization

Pull Request - State: closed - Opened by rkurchin over 3 years ago - 1 comment

#102 - update changelog

Pull Request - State: closed - Opened by rkurchin over 3 years ago

#101 - pretty printing

Pull Request - State: closed - Opened by rkurchin over 3 years ago - 1 comment

#100 - Orbital Feature Descriptors and more

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 3 comments

#99 - pretty printing for `FeaturizedAtoms`

Issue - State: closed - Opened by rkurchin over 3 years ago
Labels: enhancement, good first issue

#98 - add exports for featurize and decode to FeaturizedAtoms

Pull Request - State: closed - Opened by rkurchin over 3 years ago

#97 - Fix atomgraph kwargs

Pull Request - State: closed - Opened by rkurchin over 3 years ago - 4 comments

#96 - Add more docs

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 5 comments

#95 - Minors fixes for #91

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 1 comment

#94 - improve/expand tests for FeaturizedAtoms, encoding

Issue - State: open - Opened by rkurchin over 3 years ago - 2 comments
Labels: priority

#93 - custom broadcast for featurize

Issue - State: open - Opened by rkurchin over 3 years ago
Labels: enhancement

#92 - deps: build.jl: remove `mkl` and fix broken CI on x64 macOS-latest

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 1 comment

#91 - Introduce new type for featurizing Atoms objects

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 1 comment

#90 - At/docs

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 3 comments

#89 - make `validate_features` function

Issue - State: closed - Opened by rkurchin over 3 years ago - 1 comment
Labels: duplicate

#88 - make a `validate_features` function

Issue - State: open - Opened by rkurchin over 3 years ago

#87 - add DummyFeaturization

Pull Request - State: closed - Opened by rkurchin over 3 years ago - 2 comments

#86 - add explicit `versions` argument

Pull Request - State: closed - Opened by thazhemadam over 3 years ago

#85 - make `DummyFeaturization`

Issue - State: closed - Opened by rkurchin over 3 years ago - 1 comment
Labels: enhancement, priority

#83 - Remove Reexport dependency

Pull Request - State: closed - Opened by rkurchin over 3 years ago - 1 comment

#82 - keyword argument syntax errors was breaking docs builds, fixed in ele…

Pull Request - State: closed - Opened by rkurchin over 3 years ago

#80 - modulify

Pull Request - State: closed - Opened by rkurchin over 3 years ago - 1 comment

#79 - Create `EncoderDecoder` and the default sub-type for `ElementFeatureDescriptor`

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 3 comments

#77 - fix macOS CI

Issue - State: closed - Opened by thazhemadam over 3 years ago - 2 comments
Labels: bug

#76 - fix integration of format checks in `CI.yml`

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 2 comments

#75 - format using JuliaFormatter

Pull Request - State: closed - Opened by thazhemadam over 3 years ago

#74 - Ingesting the Formatter into CI workflow

Pull Request - State: closed - Opened by SinaMostafanejad over 3 years ago

#73 - combine format suggester and CI to one yaml to use fewer GH actions

Pull Request - State: closed - Opened by rkurchin over 3 years ago

#72 - make `SpeciesFeature` implementations, tests

Issue - State: closed - Opened by rkurchin over 3 years ago - 9 comments
Labels: priority

#71 - some `ElementFeature` convenience functions

Issue - State: open - Opened by rkurchin over 3 years ago - 5 comments
Labels: enhancement, good first issue, hacktoberfest

#70 - finish updating WeaveModel-related stuff for restructure

Issue - State: open - Opened by rkurchin over 3 years ago - 5 comments
Labels: priority

#69 - workflows: add a new workflow that makes it easier to use JuliaFormatter

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 1 comment

#68 - add a new workflow that makes it easier to use `JuliaFormatter`

Pull Request - State: closed - Opened by thazhemadam over 3 years ago

#67 - add a new formatters

Pull Request - State: closed - Opened by thazhemadam over 3 years ago

#66 - Restructuring for `WeaveModel`

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 1 comment

#65 - Use Intervals.jl in onehot-decode

Issue - State: open - Opened by rkurchin over 3 years ago
Labels: enhancement

#64 - Coulomb Matrix featurization

Issue - State: open - Opened by rkurchin over 3 years ago
Labels: enhancement, longterm

#63 - Add tests for `chunk_vec()` and `encodable_elements()`

Pull Request - State: closed - Opened by thazhemadam over 3 years ago

#62 - refactoring: rename fields and use more explicit variable names

Pull Request - State: closed - Opened by thazhemadam over 3 years ago

#61 - src/atoms/atomgraph.jl: fix things broken in 513c520

Pull Request - State: closed - Opened by thazhemadam over 3 years ago

#60 - rdkit deps via RDKitMinimalLib

Issue - State: open - Opened by rkurchin over 3 years ago
Labels: enhancement

#59 - CompatHelper: bump compat for "DataFrames" to "1.1"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#58 - CompatHelper: bump compat for "DataFrames" to "1.0"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#57 - make features unitful?

Issue - State: open - Opened by rkurchin over 3 years ago - 3 comments
Labels: enhancement

#56 - test: reorganize tests, and overall structure of test/ directory

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 2 comments

#55 - Restructure

Pull Request - State: closed - Opened by rkurchin over 3 years ago - 17 comments

#54 - CompatHelper: bump compat for "Flux" to "0.12"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#53 - make a changelog

Issue - State: closed - Opened by rkurchin over 3 years ago
Labels: documentation

#52 - src: pmg_graphs: fix return value issue, and add new test

Pull Request - State: closed - Opened by thazhemadam over 3 years ago - 3 comments

#51 - docs deployment

Pull Request - State: closed - Opened by rkurchin over 3 years ago - 6 comments

#49 - other neighbor list options

Issue - State: open - Opened by rkurchin over 3 years ago
Labels: enhancement

#48 - Increase code Coverage

Pull Request - State: closed - Opened by thazhemadam over 3 years ago

#41 - Fix Windows CI

Issue - State: closed - Opened by rkurchin almost 4 years ago - 1 comment
Labels: bug

#40 - Option of numerical and not just one-hot features

Issue - State: open - Opened by rkurchin almost 4 years ago - 1 comment
Labels: enhancement, hacktoberfest

#31 - TagBot trigger issue

Issue - State: closed - Opened by JuliaTagBot almost 4 years ago - 16 comments

#24 - More options in graph-building

Issue - State: open - Opened by rkurchin about 4 years ago
Labels: enhancement

#23 - allow more edge features

Issue - State: open - Opened by rkurchin about 4 years ago
Labels: enhancement, longterm

#17 - Make docs!

Issue - State: closed - Opened by rkurchin about 4 years ago - 5 comments
Labels: documentation

#10 - Autodiff the graph building for "forces"

Issue - State: open - Opened by rkurchin about 4 years ago - 10 comments
Labels: enhancement, longterm

#6 - custom contextual features

Issue - State: closed - Opened by rkurchin about 4 years ago - 1 comment

#5 - more features, sources, allow user to add features

Issue - State: closed - Opened by rkurchin about 4 years ago - 5 comments