CederGroupHub / chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
https://doi.org/10.1038/s42256-023-00716-3
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FIXED MEMORY LEAK in fast graph converter. Also cleaned up unneeded code. #44

Closed AegisIK closed 1 year ago

AegisIK commented 1 year ago

Fixed memory leak problem within create_graph.c and cygraph.pyx.