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Specifying devices when loading system state in a MD simulation #266

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merged 1 commit into from
Mar 18, 2021

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@zyt0y zyt0y commented Mar 17, 2021

Making sure all tensors are on the same device during a MD simulation.

This is useful when training and MD prediciton are performed at different devices.

Making sure all tensors are on the same device during a MD simulation
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codecov bot commented Mar 17, 2021

Codecov Report

Merging #266 (d7007fc) into master (fd9da5f) will decrease coverage by 6.39%.
The diff coverage is 45.30%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #266      +/-   ##
==========================================
- Coverage   76.04%   69.65%   -6.40%     
==========================================
  Files          80       83       +3     
  Lines        5248     6419    +1171     
==========================================
+ Hits         3991     4471     +480     
- Misses       1257     1948     +691     
Impacted Files Coverage Δ
src/schnetpack/atomistic/model.py 78.78% <0.00%> (-1.86%) ⬇️
src/schnetpack/datasets/__init__.py 76.00% <ø> (ø)
src/schnetpack/datasets/ani1.py 33.33% <0.00%> (-5.91%) ⬇️
src/schnetpack/datasets/iso17.py 39.02% <ø> (+1.24%) ⬆️
src/schnetpack/datasets/md17.py 53.48% <ø> (-3.96%) ⬇️
src/schnetpack/datasets/omdb.py 34.21% <0.00%> (-4.26%) ⬇️
src/schnetpack/datasets/qm9.py 33.33% <ø> (-2.21%) ⬇️
src/schnetpack/evaluation.py 0.00% <0.00%> (ø)
src/schnetpack/md/calculators/lj_calculator.py 0.00% <0.00%> (ø)
src/schnetpack/md/calculators/orca_calculator.py 25.60% <ø> (ø)
... and 73 more

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@mgastegger mgastegger merged commit 9173396 into atomistic-machine-learning:master Mar 18, 2021
@zyt0y zyt0y deleted the md_setup branch March 18, 2021 12:36
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2 participants