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Energy calculator scripts should have an option to use msgpack #1798

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ghutchis opened this issue Nov 18, 2024 · 0 comments · May be fixed by #1804
Open

Energy calculator scripts should have an option to use msgpack #1798

ghutchis opened this issue Nov 18, 2024 · 0 comments · May be fixed by #1804

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@ghutchis
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Python has a msgpack implementation and the nlohmann JSON library has from_msgpack: https://json.nlohmann.me/features/binary_formats/messagepack/#deserialization

Scripts should be able to set metadata that indicates coordinates in and energy / gradients out are supplied in msgpack. This should help improve latency since it saves parsing (on both sides).
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Optionally use msgpack for energy / gradient calculations ghutchis/avogadrolibs
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