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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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Parse #error pragma #335

Closed fgrunewald closed 9 months ago

fgrunewald commented 12 months ago

Describe the bug The top parser cannot deal with the #error directive. The new CHARMM FF versions have such a statement, which is why it becomes a problem.

Expected behavior Parse this pragma and raise an error if defined. This requires a fix in the top parser and in the topology object itself.

fgrunewald commented 9 months ago

solved with #336 and released with v1.6.0