GitLab

make std::string pass as references, not values

Fixes _addIons behavior for membrane systems.

Avoid unnecessary force evaluation when computing kinetic energy

Restraint existing atoms during addHydrogens

Create BAOABLangevinIntegrator

Catch exception when cl::Platform::get() fails.

make non-primitave types pre increment instead of post increment

Do not register OpenCL platform if no implementations are available

Added L-BFGS to licenses file

Fixed range error when adding lone pairs from PSF file

Fixes addMembrane for large(r) systems

Fixes writing PDBx/mmCIF files with blank residue insertion codes.

Fixes writing invalid PDBx/mmCIF files when residue insertion codes are blank (not empty) in Topology

Added hartree unit (addresses #2419)

From @peastman:

> Test cases are failing. I believe it's because the parent for a ScaledUnit needs to be a Unit, not another ScaledUnit. So in the line
>
> ```
>  hartree_base_unit = ScaledUnit(4.3597447222071e-18, joule_base_unit, "hartree", "Ha")
> ```
>
> replace joule_base_unit with joule.

This is of immediate need to QCEngine, in particular MolSSI/QCEngine#151