Ecosyste.ms: Issues

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

GitHub / StollLab/chiLife issues and pull requests

#167 - Save all non-clashing rotamers with the protein

Issue - State: open - Opened by amin-sagar 8 days ago - 1 comment

#165 - Update example 09 rotlibs

Pull Request - State: closed - Opened by mtessmer about 2 months ago

#164 - Bifunctional labels in tutorial can't run

Issue - State: closed - Opened by nadounadou about 2 months ago - 3 comments

#163 - How to handle repack when using SpinLabels made from ORS?

Issue - State: open - Opened by mtessmer 2 months ago - 2 comments

#161 - Support NumPy 2.0

Issue - State: open - Opened by stestoll 2 months ago

#159 - IntrinsicLabel() with a single atom has no spin_centers set

Issue - State: closed - Opened by Mishakolok 3 months ago - 1 comment

#158 - Docs

Pull Request - State: closed - Opened by mtessmer 3 months ago

#157 - refactoring, exampels, and docs

Pull Request - State: closed - Opened by mtessmer 3 months ago

#156 - Add logo

Pull Request - State: closed - Opened by mtessmer 3 months ago

#155 - MMM rotlibs are missing N-terminal hydrogen.

Issue - State: open - Opened by mtessmer 3 months ago

#154 - Vbump

Pull Request - State: closed - Opened by mtessmer 4 months ago

#153 - Refactor

Pull Request - State: closed - Opened by mtessmer 4 months ago

#152 - Implement optional Jax backend

Issue - State: open - Opened by mtessmer 4 months ago

#151 - New atypes

Pull Request - State: closed - Opened by mtessmer 4 months ago

#150 - How to add support for more elements

Issue - State: closed - Opened by aminsagar 4 months ago - 1 comment

#149 - Create new examples and minor bugfixes.

Pull Request - State: closed - Opened by mtessmer 5 months ago

#148 - register chiLife as MDAKit?

Issue - State: closed - Opened by orbeckst 5 months ago - 2 comments

#146 - Add bigger docs link to README

Issue - State: closed - Opened by mtessmer 6 months ago - 1 comment

#145 - Add conda install instructions to README

Issue - State: open - Opened by mtessmer 6 months ago

#144 - Update README.md

Pull Request - State: closed - Opened by stestoll 6 months ago

#142 - Update docs for version 0.3.0

Issue - State: closed - Opened by mtessmer 6 months ago

#141 - Fix dihedral setter. Bump version.

Pull Request - State: closed - Opened by mtessmer 6 months ago

#140 - Refactor imports and forcefield backend

Pull Request - State: closed - Opened by mtessmer 6 months ago

#139 - Features and bugfixes for workshop

Pull Request - State: closed - Opened by mtessmer 6 months ago

#136 - Fix version numbering

Pull Request - State: closed - Opened by mtessmer 6 months ago

#135 - Wshop

Pull Request - State: closed - Opened by mtessmer 6 months ago

#134 - Change macos runner to use non-arm version

Pull Request - State: closed - Opened by mtessmer 7 months ago

#133 - Seperate PR tests and manual test workflows.

Pull Request - State: closed - Opened by mtessmer 7 months ago

#132 - Fix bug using wrong index when altering chain_operators

Pull Request - State: closed - Opened by mtessmer 7 months ago

#131 - Add workshop announcement

Pull Request - State: closed - Opened by mtessmer 7 months ago

#130 - Several feature improvements and bugfixes

Pull Request - State: closed - Opened by mtessmer 7 months ago

#129 - How to save repacked conformations?

Issue - State: closed - Opened by amin-sagar 7 months ago - 4 comments

#128 - Fix depends

Pull Request - State: closed - Opened by mtessmer 7 months ago

#127 - Refactor

Pull Request - State: closed - Opened by mtessmer 7 months ago

#126 - Add python 3.12 support

Pull Request - State: closed - Opened by mtessmer 9 months ago

#125 - Merge Issue124 fix

Pull Request - State: closed - Opened by mtessmer 9 months ago

#124 - MolSys Residue objects have wrong chain ID when iterating.

Issue - State: closed - Opened by mtessmer 9 months ago - 1 comment
Labels: bug

#123 - issue122

Pull Request - State: closed - Opened by mtessmer 10 months ago

#121 - Fix issue #120

Pull Request - State: closed - Opened by mtessmer 10 months ago

#120 - write_atoms function fails to pass file object.

Issue - State: closed - Opened by mtessmer 10 months ago - 1 comment
Labels: bug

#119 - Merge docs into main

Pull Request - State: closed - Opened by mtessmer 11 months ago

#117 - Refactor Protein and ProteinIC to MolSys and MolSysIC

Pull Request - State: closed - Opened by mtessmer 11 months ago

#116 - Migrate nearly all project metadata to pyproject.toml

Pull Request - State: closed - Opened by mtessmer 12 months ago

#113 - Example09

Pull Request - State: closed - Opened by mtessmer 12 months ago

#112 - Add resindex attribute to Residue object

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

#110 - Fix Issue #109

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

#108 - Add dRotamerEnsemble examples

Issue - State: closed - Opened by mtessmer about 1 year ago - 1 comment
Labels: documentation

#107 - Fix RotamerEnsemble docstrings

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

#105 - Add script to convert old rotlibs to new ones.

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

#104 - Rebuild internal coordinates backend

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

#103 - Add references to README

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

#102 - Create function to print rotamer library info

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

#101 - Migrate from networkx to igraph

Issue - State: closed - Opened by mtessmer about 1 year ago - 1 comment

#100 - Refactor protein and trajectory backends to be macromolecule type independent

Issue - State: closed - Opened by mtessmer about 1 year ago - 1 comment

#99 - Complete basic documentation

Issue - State: closed - Opened by mtessmer about 1 year ago
Labels: documentation

#98 - Deploy new internal coordinates backend

Issue - State: closed - Opened by mtessmer about 1 year ago - 1 comment

#97 - Getdd memfix

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

#96 - Minor bugfixes and feature updates

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

#95 - Fix bug allowing folders to be read as rotlibs

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#94 - Sort pdb bugs

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#93 - Repack hotfix

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#92 - Add callbacks to minimize functions and bugfixes

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#91 - Create methods to quickly index internal coordinates

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#88 - Docs

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#87 - Issue86

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#86 - Add descriptions to default rotamer libraries

Issue - State: closed - Opened by mtessmer over 1 year ago - 1 comment

#85 - Add a FAQ section to docs

Issue - State: closed - Opened by mtessmer over 1 year ago

#84 - Create function to print a detalied description of a rotamer library

Issue - State: closed - Opened by mtessmer over 1 year ago - 1 comment

#83 - Write function to list available rotlibs

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#82 - Add rotamer libraries page to docs

Issue - State: closed - Opened by mtessmer over 1 year ago

#81 - Add description of PDB-file organization to docs

Issue - State: open - Opened by mtessmer over 1 year ago

#80 - update lj params

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#79 - Add test for mplstyle

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#78 - Fix bug causing create_rotlib to fail in some situations

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#77 - Update docs and formatting

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#76 - Add features to track modeling scores for dRotamerEnsembles

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#74 - Fix bugs in LJ potentials, refactor LJ interface, add some tests.

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#72 - Add CB (C-beta) property to RotamerEnsemble

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#71 - Vet and set defaults. Performance improvements.

Pull Request - State: closed - Opened by mtessmer over 1 year ago

#70 - Fix error thrown when MDA.Universe objects don't have altlocs (#69)

Pull Request - State: closed - Opened by mtessmer over 1 year ago