- Replace atomsymb and atommass tuples with AtomInfo dataclass and PTable enum for atomic data - Refactor all usages to access atomic symbol and mass via PTable methods - Remove nptyping dependency, switch to numpy.typing for type annotations - Update molecule and atom classes to use new typing and atomic data access - Bump numpy version to 2.x and remove nptyping from dependencies
4.7 KiB
4.7 KiB