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marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Apache License 2.0
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Raise error for missing top directives #318

Open fgrunewald opened 1 year ago

fgrunewald commented 1 year ago

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.