shirtsgroup / InterMol / 154

Builds Branch Commit Type Ran Committer Via Coverage
154 develop Merge pull request #248 from mrshirts/manydihedrals Removing unneeded warning line for hybrid type. push ctk3b travis-ci pending completion   set done
153 develop Removing unneeded warning line for hybrid type Was only useful before implemented multiple styles. Fix for #245 Pull #248 mrshirts travis-ci pending completion   set done
152 develop removed pdb lines. Pull #247 mrshirts travis-ci pending completion   set done
150 develop Adding settles (at least for 3 point models) to lammps output Will need to adapt if it's a 4 point model. A little kludgy. Could be much shorter if angle and bond types for water were generated. Pull #246 mrshirts travis-ci pending completion   set done
149 develop Alternate attempt that should work with older simtk. Pull #246 mrshirts travis-ci pending completion   set done
148 develop Fix for updated simtk units code. actually, it might just have been exposed by this change. Basically, the box vector was removing the units when another variable was set equal to it. Pull #246 mrshirts travis-ci pending completion   set done
147 develop Merge pull request #244 from mrshirts/develop Three fixes push mrshirts travis-ci pending completion   set done
146 develop Three fixes: 1. Fixed handling of Gromacs proper dihedrals that had zero energies 2. Fixed consecutive numbering of lammps files with multiple molecules. 3. Increased the precision of output for the LJ/Coul multiplicative factor. Pull #244 mrshirts travis-ci pending completion   set done
145 develop Merge pull request #242 from mrshirts/develop Order LAMMPS forces on write out. push ctk3b travis-ci pending completion   set done
144 develop Ordering the lammps forces on write out Makes it easier to see what is going on in the molecule, especially for debugging. Pull #242 mrshirts travis-ci pending completion   set done
143 develop Merge pull request #241 from mrshirts/develop Fix for when atom type sigma and epsilon are integers instead of floa… push ctk3b travis-ci pending completion   set done
142 develop Fix for when atom type sigma and epsilon are integers instead of floating points. Pull #241 mrshirts travis-ci pending completion   set done
141 develop Merge pull request #237 from mrshirts/develop Fix for angles not reading in correctly in lammps. push mrshirts travis-ci pending completion   set done
140 develop Merge pull request #239 from ctk3b/patch Minor fixes in exclusions.py. push mrshirts travis-ci pending completion   set done
139 develop Minor fixes in exclusions.py. Pull #239 ctk3b travis-ci pending completion   set done