molssi-seamm / molsystem

Molsystem provides a general class for handling molecular and periodic systems

molssi-seamm/molsystem Issues

Issue with symmetry and 1/3, 2/3
Updated 8 months ago
Removing periodicity does not correct coordinates
Updated a year ago1
fromSMILES ignores charges
Closed 3 years ago
Crash due to formal_charge already defined
Closed 3 years ago
Incorrect PDB file written for atoms.
Closed 3 years ago
Writing XYZ file gives all coordinates as zero.
Closed 3 years ago
Reading an XYZ file results in Y coordinate == Z coordinate
Closed 3 years ago
Alternate symmetry information in a CIF file causes problems.
Closed 3 years ago
Crash setting cell in Packmol step (Eliseo's bug)
Closed 4 years ago1