8000 Support fragment calculations in some way · Issue #131 · cclib/cclib · GitHub
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Support fragment calculations in some way #131
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Support fragment calculations in some way#131
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@langner
langner
opened on Sep 15, 2014

Calculations based on fragments are getting more popular. Currently in cclib our approach is to parse the supermolecule or largest/complete system in a job. Since we mightwant to change the API for other reasons (#99), we should try at the same time to accommodate fragments in some way.

Related: #116

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