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add support for hdf5 #1163
add support for hdf5 #1163
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Codecov Report
@@ Coverage Diff @@
## devel #1163 +/- ##
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- Coverage 75.66% 64.28% -11.39%
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Files 89 5 -84
Lines 7048 14 -7034
===========================================
- Hits 5333 9 -5324
+ Misses 1715 5 -1710 Continue to review full report at Codecov.
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* add deepmd/hdf5 format To support deepmodeling/deepmd-kit#1163. * bugfix * add an example
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
dpdata format will be provided later.
The advantage of hdf5 is that it only has one file for multi-systems containing many systems, so it will be easier to transfer between servers or share online.
File size
About the file size, take an example of
methane_v1
:We can see HDF5 file will have no advantage if fully compressed, but it is smaller if not compressed. Also, compressing and decompressing a single file should be faster than compressing a lot of small files.
Usage
One can add a HDF5 file in the
systems
list in input JSON file.