polyply_1.0 icon indicating copy to clipboard operation
polyply_1.0 copied to clipboard

Raise error for missing top directives

Open fgrunewald opened this issue 1 year ago • 0 comments

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.

fgrunewald avatar May 15 '23 09:05 fgrunewald