mosdef-hub / foyer / 263

Builds Branch Commit Type Ran Committer Via Coverage
263 master Add lxml to conda recipe Pull #112 web-flow travis-ci pending completion   set done
262 master Draft of validation documentation Pull #113 web-flow travis-ci pending completion   set done
261 master Add lxml dependency Pull #112 web-flow travis-ci pending completion   set done
259 master Remove unused scratchwork push ctk3b travis-ci pending completion   set done
258 master Merge pull request #111 from ctk3b/networkx Optimizations to graph matching push web-flow travis-ci pending completion   set done
257 master Bug fixes for graph matching Previous code naively only pulled the first atom_symbol from the SMARTS string to populate the lookup table that excluded rules from running on specific elements. This ignored the cases where multiple atom_symbols exi... Pull #111 web-flow travis-ci pending completion   set done
255 master added atom type key reference checks Pull #110 web-flow travis-ci pending completion   set done
254 master Merge pull request #97 from ctk3b/networkx Graph based SMARTS matching push web-flow travis-ci pending completion   set done
253 master Merge branch 'master' into networkx Pull #97 web-flow travis-ci pending completion   set done
252 master Merge pull request #108 from mikemhenry/patch-1 Update smarts.md push web-flow travis-ci pending completion   set done
250 master Update smarts.md I'm not sure if this is the best place or directly on the Readme, but I think there should be a list of the current SMARTS grammar that's supported. Pull #108 web-flow travis-ci pending completion   set done
249 master Merge pull request #107 from justinGilmer/One_dim_boxFix Fix when passing in a compound with a bounding box < 3 dimensions push web-flow travis-ci pending completion   set done
248 master Removed assertions for compound atomtyping When applying forcefield to compound, test wanted to compare bounding box to box_vectors from parmed struct. We convert to parmed anyways, which will pad the bounding box with .25nm buffers. Bounding bo... Pull #107 web-flow travis-ci pending completion   set done
245 master Merge pull request #98 from summeraz/trappe Add TraPPE united-atom force field push web-flow travis-ci pending completion   set done
244 master Syntax fix Pull #98 web-flow travis-ci pending completion   set done