chemreps/chemreps issues and pull requests

#77 - github actions framework [WIP]

Pull Request - State: closed - Opened by amandadumi almost 4 years ago - 3 comments

#76 - Continuous Integration Changes

Issue - State: closed - Opened by amandadumi almost 4 years ago - 6 comments
Labels: question

#75 - Update BAT to use DFS for angles and torsions

Pull Request - State: closed - Opened by dlf57 almost 4 years ago - 10 comments

#74 - Fix Docs

Pull Request - State: closed - Opened by shivupa over 4 years ago - 12 comments

#73 - [WIP] Fix docs

Pull Request - State: closed - Opened by shivupa over 4 years ago - 2 comments

#72 - Bidirectional

Issue - State: open - Opened by hypnopump over 4 years ago - 2 comments

#71 - ImportWarning aborts when we would just want to run

Pull Request - State: closed - Opened by shivupa over 4 years ago - 10 comments

#70 - Removing precommit hooks

Pull Request - State: closed - Opened by shivupa over 4 years ago - 2 comments

#69 - Added Cif for molecule.py

Pull Request - State: open - Opened by Ryoo over 4 years ago - 1 comment

#68 - Cifparser

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

#67 - Fixing Error in Torsion Angle Calculation

Pull Request - State: closed - Opened by KidA3995 over 4 years ago - 9 comments

#66 - init fix for module with optional dependencies

Pull Request - State: closed - Opened by amandadumi over 4 years ago - 8 comments

#65 - Modules with optional dependencies breaking init

Issue - State: closed - Opened by amandadumi over 4 years ago - 2 comments

#64 - Fix docs index

Pull Request - State: closed - Opened by dlf57 over 4 years ago - 1 comment

#63 - Updated documentation.

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

#62 - Add morgan fingerprints rep

Pull Request - State: closed - Opened by dlf57 almost 5 years ago - 4 comments

#61 - Connectivity

Pull Request - State: closed - Opened by amandadumi almost 5 years ago - 8 comments

#60 - adding a corrected butane xyz

Pull Request - State: closed - Opened by amandadumi almost 5 years ago - 6 comments

#59 - Update Docs

Issue - State: open - Opened by dlf57 almost 5 years ago - 6 comments

#58 - Fix logo rendering

Pull Request - State: closed - Opened by dlf57 almost 5 years ago - 3 comments

#57 - Add chemreps logo

Pull Request - State: closed - Opened by dlf57 almost 5 years ago - 1 comment

#56 - Add ANI h5 input support

Issue - State: open - Opened by dlf57 about 5 years ago

#55 - Add framework for solids

Issue - State: open - Opened by shivupa about 5 years ago - 9 comments

#54 - Add content type to long desc for pypi render

Pull Request - State: closed - Opened by dlf57 over 5 years ago - 1 comment

#53 - Add forgotten dependency

Pull Request - State: closed - Opened by shivupa over 5 years ago - 2 comments

#52 - Modified documentation. Moved version to init so it can be accessed.

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

#51 - Add QM9 dataset loader

Pull Request - State: closed - Opened by dlf57 over 5 years ago - 2 comments

#50 - Add cml file parsing

Pull Request - State: closed - Opened by dlf57 over 5 years ago - 2 comments

#49 - add mybinder for examples. update license. add authors file.

Pull Request - State: closed - Opened by amandadumi over 5 years ago - 9 comments

#48 - Added BAT example notebook.

Pull Request - State: closed - Opened by danielle-elsey over 5 years ago - 2 comments

#47 - adding coulomb matrix tutorial

Pull Request - State: closed - Opened by amandadumi over 5 years ago - 2 comments

#46 - expanding tests to 100 for issue #39

Pull Request - State: closed - Opened by amandadumi over 5 years ago - 2 comments

#45 - Adding example notebook

Pull Request - State: closed - Opened by KidA3995 over 5 years ago - 3 comments

#44 - Transfer links to chemreps org

Pull Request - State: closed - Opened by dlf57 over 5 years ago - 1 comment

#43 - improving test coverage

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

#42 - Addition of BoB example notebook

Pull Request - State: closed - Opened by dlf57 over 5 years ago - 1 comment

#41 - Fix filetype splitting issue

Pull Request - State: closed - Opened by dlf57 over 5 years ago - 1 comment

#40 - Added bagger to autodocs

Pull Request - State: closed - Opened by shivupa over 5 years ago - 2 comments

#39 - Expand tests

Issue - State: closed - Opened by amandadumi over 5 years ago - 3 comments

#38 - Make Examples

Issue - State: closed - Opened by dlf57 over 5 years ago - 2 comments
Labels: good first issue

#37 - Fix README

Pull Request - State: closed - Opened by dlf57 over 5 years ago - 2 comments

#36 - Fix docs

Issue - State: closed - Opened by shivupa over 5 years ago - 1 comment

#35 - Add Travis and bump version

Pull Request - State: closed - Opened by dlf57 over 5 years ago - 2 comments

#34 - Universal BagMaker

Pull Request - State: closed - Opened by dlf57 over 5 years ago - 4 comments

#33 - Ordered bags for BAT

Pull Request - State: closed - Opened by dlf57 over 5 years ago - 1 comment

#32 - Adding tests

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

#31 - Fix requirements so RTD can build

Pull Request - State: closed - Opened by shivupa almost 6 years ago - 1 comment

#30 - PEP8 compliance

Issue - State: closed - Opened by shivupa almost 6 years ago - 1 comment

#29 - adding documentation

Pull Request - State: closed - Opened by shivupa almost 6 years ago - 2 comments

#28 - Adding precommit hooks to ensure code is formatted correctly

Pull Request - State: closed - Opened by shivupa almost 6 years ago - 2 comments

#27 - Bond Rep

Pull Request - State: closed - Opened by dlf57 almost 6 years ago

#26 - Bag of Bonds w/out Nonbonding

Issue - State: closed - Opened by dlf57 almost 6 years ago - 1 comment

#25 - Histograms Reps

Issue - State: open - Opened by dlf57 almost 6 years ago

#24 - Extended Connectivity Fingerprints

Issue - State: closed - Opened by dlf57 almost 6 years ago - 3 comments

#23 - BAT implementation

Pull Request - State: closed - Opened by dlf57 almost 6 years ago - 1 comment

#22 - Update Packaging and Installation

Pull Request - State: closed - Opened by dlf57 almost 6 years ago - 1 comment

#21 - Can methods be passed a molecule or file to molecule?

Issue - State: open - Opened by shivupa almost 6 years ago - 5 comments

#20 - Update README

Issue - State: closed - Opened by shivupa about 6 years ago - 1 comment

#19 - Packaging

Pull Request - State: closed - Opened by dlf57 about 6 years ago - 2 comments

#18 - Continuous integration

Issue - State: closed - Opened by shivupa about 6 years ago - 2 comments
Labels: good first issue

#17 - More representations?

Issue - State: closed - Opened by shivupa about 6 years ago - 1 comment

#16 - BAML representation attempt

Issue - State: closed - Opened by shivupa about 6 years ago - 1 comment

#15 - Pypi integration

Issue - State: closed - Opened by shivupa about 6 years ago - 1 comment

#14 - only make and store lower triangle

Pull Request - State: closed - Opened by shivupa about 6 years ago - 1 comment

#13 - Adding cclib parsing.

Pull Request - State: closed - Opened by shivupa about 6 years ago - 1 comment

#12 - Build preflattened coulomb matrix

Issue - State: closed - Opened by shivupa about 6 years ago - 2 comments

#11 - File type error handling (Issue #6)

Pull Request - State: closed - Opened by amandadumi about 6 years ago - 1 comment

#10 - Bag handler addition

Pull Request - State: closed - Opened by dlf57 about 6 years ago

#9 - package the project

Issue - State: closed - Opened by shivupa about 6 years ago - 1 comment

#8 - Documentation

Issue - State: closed - Opened by shivupa about 6 years ago - 3 comments
Labels: good first issue

#7 - Tests

Issue - State: closed - Opened by shivupa about 6 years ago - 7 comments

#6 - Error handling for unsupported filetypes

Issue - State: closed - Opened by shivupa about 6 years ago - 3 comments

#5 - Representations now use molecule class.

Pull Request - State: closed - Opened by shivupa about 6 years ago - 4 comments

#4 - adding molecule class that will read xyz and sdf

Pull Request - State: closed - Opened by amandadumi about 6 years ago - 1 comment

#3 - Bag updater

Issue - State: closed - Opened by dlf57 about 6 years ago - 1 comment

#2 - Possible parsing with cclib

Issue - State: closed - Opened by dlf57 about 6 years ago - 1 comment

#1 - Molecule class

Issue - State: closed - Opened by dlf57 about 6 years ago

GitHub / chemreps/chemreps issues and pull requests