Minor improvements to abinitio.py
Merge branch 'master' of github.com:leeping/forcebalance
Fixed a bug that was caused by optimization
Fixed incorrect comment in molecule.py
Added WQ install script and improved molecule.py to read QC output better.
Implemented orthogonal minimum image convention, used in building topologies (fixes broken molecules)
toppbc only invoked in reasonable cases and added lipid.gro unit test.
Merge branch 'master' of github.com:leeping/forcebalance
Changed warning for molecule builder to 100000 atoms
Updated WQ install script
Improved reading of Q-Chem output in molecule.py
Merge branch 'master' of github.com:leeping/forcebalance
Bugfix - it wasn't creating anisotropic barostat when it should have been
Merge branch 'master' of github.com:leeping/forcebalance
Added parameter deactivation option
Merge branch 'master' of github.com:leeping/forcebalance
Workaround OpenMM get_energy() issue.
Merge branch 'master' of github.com:leeping/forcebalance
Always add pgrad as an option.
Small improvements in parser