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Raise error for missing top directives #318

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fgrunewald opened this issue May 15, 2023 · 0 comments
Open

Raise error for missing top directives #318

fgrunewald opened this issue May 15, 2023 · 0 comments
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enhancement New feature or request

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@fgrunewald
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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 fgrunewald added the enhancement New feature or request label May 15, 2023
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