Yudong Qiu

判断输赢Bug

7

在我右下角白棋走完已经连成5子的情况下，电脑黑棋仍然继续走了一部，并且弹出提示说computer wins。截图是我点了一步悔棋之后的局面，之后再点悔棋就无效了。 

OptimizationDataset Deduplicate Optimized Geometry

7

**Is your feature request related to a problem? Please describe.** When we build a geometry optimization dataset, it is possible that multiple conformers for the same molecule could end up...

OpenMM loading PDB error matching water residue

2

Description: When parameterizing water model using Liquid targets, OpenMM engine gives error when loading `liquid.pdb`: ```ValueError: Residue 4 (HOH) does not match any template defined by the ForceField.``` To reproduce...

Fix Error Jobs in "OpenFF Group1 Torsions" TorsionDriveDataset

2

The "OpenFF Group1 Torsions" dataset was submitted a while ago. There were some error jobs caused by difficulties in full 360 torsion scans. @dgasmith and I tried to fix the...