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grimme-lab
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mctc-lib
Modular computation tool chain library
https://grimme-lab.github.io/mctc-lib
Apache License 2.0
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Allow usage of template input to amend geometry information
#11
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awvwgk
closed
3 years ago
awvwgk
commented
3 years ago
transfer lattice, periodicity, bonds and other annotations
the template structure is read before the input structure from STDIN
error if template and input structure mismatch in the number of atoms