2.4x avg speedup on PMG struct to CHGNET graph conversion #40
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janosh
reviewed
Jun 27, 2023
2. rewrite arg names nad docstrings 3. added arg in model initialization to select converter algorithm
BowenD-UCB
reviewed
Jun 28, 2023
pyproject.toml
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| @@ -15,6 +15,7 @@ dependencies = [ | |||
| "numpy>=1.21.6", | |||
| "pymatgen>=2022.4.19", | |||
| "torch>=1.11.0", | |||
| "cython>=0.29.26" | |||
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pip is case insensitive. Also, hyphens and underscores are equivalent in package names.
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janosh
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Jun 28, 2023
…rter(verbose=True)
BowenD-UCB
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Jun 28, 2023
BowenD-UCB
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Converted
graphdata structure creation (not be confused with theCrystal_Graphobject) into c (using Cython as an interfacing layer). Still supports legacy graph creation if c-supported graph creation library import fails.Overall average
graphcreation speedup: 3xOverall average
Crystal_Graphcreation speedup: 2.4xOverall average MD speedup (on GPU): ~2x (may be a noisy benchmark however)
Benchmark on Ac2AgPb supercell: