polyply_1.0
polyply_1.0 copied to clipboard
Raise error for missing top directives
Describe the bug Currently the topology reader accepts any amount of topology directives.
Expected behavior
It should at least require defaults
and atomtypes
to be set otherwise the pre-processing fails.
Solution Check topology after parsing in pre_process. Checking it in preprocess would allow to still manipulate incomplete topology files which is a desirable API.