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psi-rking
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optking
optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
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History Serialization
#46
Closed
AlexHeide
closed
4 years ago
AlexHeide
commented
4 years ago
[ ] dump optking history to JSON file
[ ] Add classmethods to load history back
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[ ] Allow user to choose step to restart on. Default to last step
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