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bharurn / mimicpy

Python based tools for preparing MiMiC QM/MM simulations
GNU General Public License v3.0
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Buffer chunk size #18

Closed fschackert closed 4 years ago

fschackert commented 4 years ago

The buffered reading of the .pptop file can cause some serious trouble since corresponding [ molecules ] and [ atoms ] sections can be split. Adjust buffer chunk size accordingly or change the reading algorithm.

bharurn commented 4 years ago

I rewrote the mpt reader to read .top files instead of .pptop. Also used regex to get contents in each section, so should be much more robust. It's in the branch top_reader. Once you test it with your system, we can merge and close this issue.