Ecosyste.ms: Issues

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

GitHub / SUNCAT-Center/CatKit issues and pull requests

#107 - Not transferring inhomogeneous list into array since it fails

Pull Request - State: open - Opened by gkastlun 8 months ago

#106 - Update for newer versions of Python, NumPy

Pull Request - State: open - Opened by WardLT over 1 year ago

#104 - Recommendations about merge

Issue - State: open - Opened by scott-5 over 1 year ago

#103 - Query for Delaunay triangulation

Issue - State: open - Opened by Asif-Iqbal-Bhatti almost 2 years ago

#102 - Fix 'inhomogeneous shape' error topology on adsorption

Pull Request - State: closed - Opened by blackrabbit17 about 2 years ago

#100 - Fix warning for incorrect compare with literal

Pull Request - State: closed - Opened by blackrabbit17 about 2 years ago

#99 - ReactionNerwork(Catgen) error

Issue - State: closed - Opened by KS-spec over 2 years ago

#98 - Adsorbate splits in example script

Issue - State: open - Opened by LarsSchaaf almost 3 years ago - 1 comment

#97 - reporting alerts when import catkit

Issue - State: open - Opened by scott-5 almost 3 years ago

#96 - Collections upgrade

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

#94 - CatGen documentation example code doesn't work

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

#92 - Gratoms attribute with _ missing? (_cell, _pbc)

Issue - State: closed - Opened by addadyy over 4 years ago - 1 comment

#91 - Fix typo in instructions

Pull Request - State: closed - Opened by equationcrunchor over 4 years ago

#90 - Py2 deprecate

Pull Request - State: closed - Opened by kirstenwinther about 5 years ago - 1 comment

#89 - Connectivity cutoff fix

Pull Request - State: closed - Opened by kirstenwinther about 5 years ago - 1 comment

#88 - Typo? catkit.gen.surface.SlabGenerator.make_symmetric() calls wrong function

Issue - State: open - Opened by xyttyxy over 5 years ago - 1 comment

#87 - Fix cell/pbc attribute errors due to ASE changes

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

#86 - Make 5 angstroms the default cutoff radius for voronoi neighbor list.

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

#85 - fixed vacuum bug and added warning for memory leak which occurs with …

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

#84 - get_voronoi_neighbors exhausts memory

Issue - State: closed - Opened by mhangaard almost 6 years ago - 7 comments

#83 - Machine learning

Pull Request - State: closed - Opened by mamunm about 6 years ago - 3 comments

#82 - Improve molecule geometry prediction

Issue - State: open - Opened by ehermes about 6 years ago - 1 comment

#81 - add_adsorbate fails for linear molecules with 3 or more atoms

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

#80 - Cathub

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

#79 - cathub deprecation warning and import

Pull Request - State: closed - Opened by kirstenwinther about 6 years ago - 3 comments

#78 - remove CatHub submodule

Pull Request - State: closed - Opened by kirstenwinther about 6 years ago - 3 comments

#77 - Version bump

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

#76 - Refactoring of CatGen imports and minor updates to symmetry algorithems.

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#75 - Follow up with changes in ASE + small update to release of dataset

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

#74 - Cathub update

Pull Request - State: closed - Opened by kirstenwinther over 6 years ago - 1 comment

#73 - modified fingerprint db to allow storing and retrieval of metadata.

Pull Request - State: open - Opened by mamunm over 6 years ago - 1 comment

#72 - Fixed several bugs an nuisances in cathub organize script

Pull Request - State: closed - Opened by mhoffman over 6 years ago - 2 comments

#71 - Fingerprint database revision to return nan instead of entry omission

Pull Request - State: closed - Opened by jboes over 6 years ago - 2 comments

#70 - pawprint documentation update

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#69 - Update PawPrint documentation to be PEP and Sphinx compliant

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#68 - Major CatFlow development

Pull Request - State: closed - Opened by jboes over 6 years ago - 2 comments

#67 - C2 monodentates

Pull Request - State: closed - Opened by mhangaard over 6 years ago - 1 comment

#66 - Docstrings for all functions, classes

Issue - State: closed - Opened by mhangaard over 6 years ago
Labels: enhancement

#65 - Support of connectivity update when repeating slabs with periodic boundary conditions.

Issue - State: closed - Opened by mhangaard over 6 years ago - 3 comments
Labels: enhancement

#64 - Pawprint modification

Pull Request - State: closed - Opened by mamunm over 6 years ago - 2 comments

#63 - A minor bugfix in gratoms object's get item function.

Pull Request - State: closed - Opened by mamunm over 6 years ago - 1 comment

#62 - version bump

Pull Request - State: closed - Opened by jboes over 6 years ago

#61 - update documentation and perparation of catgen for manuscript

Pull Request - State: closed - Opened by jboes over 6 years ago - 2 comments

#60 - Patch to catflow

Pull Request - State: closed - Opened by mamunm over 6 years ago - 1 comment

#59 - Fixed a typo

Pull Request - State: closed - Opened by mhoffman over 6 years ago - 1 comment

#58 - version bump 0.5.1

Pull Request - State: closed - Opened by jboes over 6 years ago

#57 - Changing the defaults for CatGen surface generator to be more

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#56 - update to documentation and implementation of slab standardization

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#55 - Factored out pwgen

Pull Request - State: closed - Opened by mhoffman over 6 years ago - 1 comment

#54 - Adding some convenient generator functions and tightening up tolerences

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#53 - cathub update

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

#52 - old fixes to CatFlow which were not added

Pull Request - State: closed - Opened by jboes over 6 years ago

#51 - Split only after the first underscore ('_') in structure folder name …

Pull Request - State: closed - Opened by mhoffman over 6 years ago - 1 comment

#50 - SlabGenerator fixes and enumeration of unique terminations

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#49 - Version bump to 0.5.0

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#48 - Small enhancements for `cathub organize`

Pull Request - State: closed - Opened by mhoffman over 6 years ago - 1 comment

#47 - Patches for generalization / bug fixing

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#46 - Significant overall module changes to stored data, requirements, documentation, and testing.

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#45 - Remove the current API functions and test support for these features.…

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#44 - Little PEP8 Cosmetics and orgMode README for github

Pull Request - State: closed - Opened by mhoffman over 6 years ago - 2 comments

#43 - Cleanup and docstrings for cathubsqlite and folderreader + folderreader cli test.

Pull Request - State: closed - Opened by kirstenwinther over 6 years ago - 1 comment

#42 - Contributors list for designating module reponsibilties

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#41 - More cathub tests from Max

Pull Request - State: closed - Opened by kirstenwinther over 6 years ago - 2 comments

#40 - catkit.hub review

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#39 - Functional docstrings in documentation with links to source code.

Pull Request - State: closed - Opened by jboes over 6 years ago

#38 - Documentation addition for catkit.hub

Pull Request - State: closed - Opened by jboes over 6 years ago

#37 - Patches to NEB generation code.

Pull Request - State: closed - Opened by jboes over 6 years ago

#36 - cathub moved to catkit.hub + more query features and tests

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

#35 - Version 0.4.4

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

#34 - documentation reset and PDF build removed

Pull Request - State: closed - Opened by jboes over 6 years ago

#33 - clean up doc paramter names to Numpy style and add numpydoc extension

Pull Request - State: closed - Opened by jboes over 6 years ago

#32 - building documentation without org files / I will handle these later

Pull Request - State: closed - Opened by jboes over 6 years ago

#31 - moved figures to static and update index.org to index.rst

Pull Request - State: closed - Opened by jboes over 6 years ago

#30 - documentation updates

Pull Request - State: closed - Opened by jboes over 6 years ago

#29 - moving the CatGen and CatFlow modules into CatKit for synchronicity

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

#28 - cathub module for database interface

Pull Request - State: closed - Opened by kirstenwinther over 6 years ago - 7 comments

#27 - Adding PawPrint / a modular fingerprint generator for catalysis

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#26 - float point rounding error correction and fixed stoich option for sla…

Pull Request - State: closed - Opened by jboes over 6 years ago - 1 comment

#25 - expanding on the available classifiers

Pull Request - State: closed - Opened by jboes over 6 years ago

#24 - reconfigure the classification technique structure into analysis

Pull Request - State: closed - Opened by jboes over 6 years ago

#23 - New CatFlow module and improve setup.py

Pull Request - State: closed - Opened by jboes over 6 years ago

#22 - Correction to setup.py

Pull Request - State: closed - Opened by jboes over 6 years ago

#21 - Setup.py broken

Issue - State: closed - Opened by mhoffman almost 7 years ago - 1 comment

#20 - Revisions to readme

Pull Request - State: closed - Opened by jboes almost 7 years ago

#19 - Correction to catkit REAME

Pull Request - State: closed - Opened by jboes almost 7 years ago

#18 - CatGen partitioned from CatKit

Pull Request - State: closed - Opened by jboes almost 7 years ago

#17 - Modified surface.py

Pull Request - State: closed - Opened by mamunm almost 7 years ago

#16 - Builder class / Reaction route enumeration

Pull Request - State: closed - Opened by jboes almost 7 years ago - 1 comment

#15 - Additional testing

Pull Request - State: closed - Opened by jboes almost 7 years ago - 2 comments

#13 - Atoml api

Pull Request - State: closed - Opened by mhangaard almost 7 years ago - 3 comments

#12 - documentation changes

Pull Request - State: closed - Opened by jboes almost 7 years ago - 1 comment

#11 - Added catkit.api to setup.py for installation

Pull Request - State: closed - Opened by mhoffman almost 7 years ago - 2 comments

#10 - [FIX] correct sorting when matching products to their corresponding reactants

Pull Request - State: closed - Opened by jboes almost 7 years ago - 2 comments

#9 - [FEAT] Expanded read-write functionality

Pull Request - State: closed - Opened by jboes almost 7 years ago - 2 comments

#8 - [FIX] patch to multiple bonding in pathways / abstract out rdkit functionality

Pull Request - State: closed - Opened by jboes almost 7 years ago - 1 comment