To manually stop VaspManager from processing a material, place a STOP file
in that material's directory: e.g. calculations/NaCl/STOP.
The module logger is also made available for information and debugging and can
be accessed through logging.getLogger("vasp_manager").
The current implementation has only been tested on Linux and Mac OS.
At this point, KPOINT generation is handled through the KSPACING tag in the
INCAR, but future versions will be able to specify KPPRA or a manual grid
instead. Spin-orbit coupling calculations are also not currently supported.
On github, there's an oqmd-settings branch that roughly approximates the
relaxation and static settings of the OQMD. But, do note
that if you use this branch to try to compare with the OQMD, you should also
use the corresponding potpaw.52 pseudopotentials.