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1. AutoSteper AutoSteper Public

   Automated Stepwise Addition Procedure for exohedral fullerene.

   Python 2 1

2. CombineMols3D CombineMols3D Public

   Combine 2 molecules in 3D by sample.

   Python 2

3. usenauty usenauty Public

   Forked from saltball/usenauty

   Use Nauty package to enumerate non-isomorphic functionalization patterns for fullerene.

   C

4. usesurge usesurge Public

   Use surge for molecule generation.

   C

5. dflow_refiner dflow_refiner Public

   Dflow OP to properly integrate multiple calculators.

   Python 4 1

6. abacus-test abacus-test Public

   Forked from pxlxingliang/abacus-test

   do the performance test of ABACUS

   Python