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ljwoods2 committed Jul 20, 2024
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4 changes: 3 additions & 1 deletion docs/source/benchmarks.rst
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Expand Up @@ -13,6 +13,7 @@ on Spudda, which has:
Local file speed tests were performed in the 1.31 TB SSD scratch space using RAID 0.

The following metrics were measured:

- ``ZARRH5MDDiskStrideTime``: Time to iterate through all timesteps in SSD-stored trajectory files
using compressed & uncompressed zarrmd and h5md files.
- ``ZARRH5MDS3StrideTime``: Time to iterate through all timesteps in S3-stored trajectory files
Expand All @@ -33,12 +34,13 @@ aligned using the ``MDAnalysis`` :class:`MDAnalysis.analysis.align.AlignTraj` cl
rewritten in the ``zarrmd`` and ``H5MD`` formats using the ``zarrtraj`` package.

Highlights:

- The dask parallelized RMSF calculation performed ~4x faster than the serial calculation via MDAnalysis
on both local and S3-stored trajectory files. While this method is not yet implemented in ``zarrtraj``,
it may be in a future version
- The ``ZARRH5MDReader`` class performed ~2-4x faster than the ``H5MDReader`` class on iterating through
local trajectory files, though this may be because the files were written using a chunking strategy
favorable to the ``ZARRH5MDReader`` class.
- For each trajectory file, iterating through its timesteps from S3 storage took about twice as logging
- For each trajectory file, iterating through its timesteps using the ``ZARRH5MDReader`` from S3 storage took about twice as long
as iterating through the same file from local SSD storage.

2 changes: 1 addition & 1 deletion docs/source/index.rst
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Expand Up @@ -13,6 +13,6 @@ Welcome to zarrtraj's documentation!
installation
walkthrough
api
zarrmd-file-spec/v0.1.0
zarrmd-file-spec/v0.2.0
benchmarks

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