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Add chunk size to thermo #508

Merged
merged 10 commits into from
Aug 25, 2022
Merged

Add chunk size to thermo #508

merged 10 commits into from
Aug 25, 2022

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munrojm
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@munrojm munrojm commented Aug 24, 2022

Adds chunk size as an explicit input parameter to thermo to ensure proper serialization.

@munrojm munrojm added the release:patch Patch updates label Aug 24, 2022
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codecov-commenter commented Aug 24, 2022

Codecov Report

Merging #508 (a61f3a1) into main (35fa1b4) will increase coverage by 21.01%.
The diff coverage is n/a.

@@             Coverage Diff             @@
##             main     #508       +/-   ##
===========================================
+ Coverage   76.53%   97.54%   +21.01%     
===========================================
  Files          65      116       +51     
  Lines        3699    24120    +20421     
===========================================
+ Hits         2831    23529    +20698     
+ Misses        868      591      -277     
Impacted Files Coverage Δ
emmet-core/emmet/core/qchem/task.py 96.96% <0.00%> (ø)
...met-builders/emmet/builders/vasp/task_validator.py 67.56% <0.00%> (ø)
...met-core/emmet/core/qchem/calc_types/calc_types.py 100.00% <0.00%> (ø)
emmet-builders/emmet/builders/settings.py 100.00% <0.00%> (ø)
...et-builders/emmet/builders/materials/elasticity.py 81.62% <0.00%> (ø)
emmet-builders/emmet/builders/materials/summary.py 96.42% <0.00%> (ø)
emmet-core/emmet/core/xrd.py 93.61% <0.00%> (ø)
emmet-core/emmet/core/vasp/material.py 96.42% <0.00%> (ø)
emmet-builders/emmet/builders/vasp/materials.py 95.38% <0.00%> (ø)
emmet-builders/emmet/builders/molecules/atomic.py 98.78% <0.00%> (ø)
... and 56 more

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@acrutt
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acrutt commented Aug 25, 2022

@munrojm I think you may also need to add chunk_size=chunk_size, to line 96 in order to make sure the set chunk_size gets passed through. Otherwise the chunk_size is added as an attribute, but remains set at the default value even if a custom chunk_size is set.

@munrojm munrojm merged commit 50b8d8c into main Aug 25, 2022
@munrojm munrojm deleted the bugfix/thermo_chunk_size branch August 25, 2022 23:22
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3 participants