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Linear and efficient neighbour finder #393
Commits on Feb 15, 2024
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small clean-ups, and fixed requirements
future.annotations requires Cython>=3 Signed-off-by: Nick Papior <[email protected]>
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fixed names of neighbor finder
changed class and argument names to make them simpler. Also changed default of overlap to False. The internal R is now an array, regardless, but it can have either ndim 0 or 1, depending on whether it is an array or not. Signed-off-by: Nick Papior <[email protected]>
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added Pol as author in Citation
This is not to diminish other contributors. Pol has made tremendous contributions. This is a delicate decision, and is in no way a discouragement of other contributions made. Signed-off-by: Nick Papior <[email protected]>
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moved neighbor code to new folder
Signed-off-by: Nick Papior <[email protected]>
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cleaned documentation and return value
Signed-off-by: Nick Papior <[email protected]>
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fixed cmake for neighbor location
Signed-off-by: Nick Papior <[email protected]>
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Commits on Feb 16, 2024
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fixed memory problems in the finder
In some cases (when the bin-size is big) the maximum pairs it would allow could be quite big. When the bins has many atoms, the error in the actual neighbors can be significant, leading to memory problems. Now the finder uses a maximum of 200MB of initial neighbor lists. This results in incremental re-allocations which is a bit more heavy, but it reduces the chances of running out of memory. One can change the default memory by changing the class variable: Neighbor.memory accordingly. Added it to the documentation. Signed-off-by: Nick Papior <[email protected]>
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allowed tuple input of bin_size
Signed-off-by: Nick Papior <[email protected]>
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