mctc-lib
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grimme-lab
Modular computation tool chain library
I implemented the atomic masses. This helps to assimilate tad-mctc (https://github.com/tad-mctc/tad-mctc/tree/main) and mctc-lib. the code is covered by tests. The masses are taken from the xtb repository (commit 7618f60). build...
Most of the methods using mctc-lib support periodic calculation of some sort. Yet, there is no compatibility for the cif format, which is very commonly used e.g. in crystal structure...
The MCTC library has been around for a while and is supporting quite a few packages for reading different computational chemistry input formats. Maybe it is worth to put some...
