GitLab

Fixed uninitialized memory error when using multiple GPUs

Fixed an overly strict test case

Avoid integer overflow when dealing with very large systems

Fix charmm psf

terms of supporting PSF files that don't really conform to the "standard" way
that CHARMM prints them.

The downside is that it relies on ! comment tags which I think are comments for
CHARMM.  However, the use of !NATOM and !NBOND and other tags seem to be _much_
more conserved than the general format of the PSF file across different dialects
of PSFs.  So the current approach should be more flexible.

the same format as the rest of the CHARMM stream files I've seen.

Fixed compilation errors on Windows

Fixed compilation error on some compilers

Fixes to documentation

Support Chrome portable native client

Fix crash with empty interaction groups

Fixed error when running in double precision

Updated version number to 6.1

Very minor optimization to DIIS

Disable OpenCL by default on Macs

Fixed anisotropy for terminal residues