Version 0.1.0#21

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muammar wants to merge 24 commits intomasterfrom

Commits on Apr 12, 2020

Improved forward pass efficiency and general enhancements
muammar
committed

Commits on Apr 13, 2020

Fixed prediction for new format.
muammar
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Commits on Apr 29, 2020

Improvements to Gaussian class and new model for retention times.
muammar
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Commits on Jul 29, 2020

G2 symmetry function are vectorized.
muammar
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Commits on Aug 12, 2020

Commits on Aug 13, 2020

Gaussian class now can set requires_grad to True for training forces.
muammar
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Commits on Aug 14, 2020

More changes to activate force training.
muammar
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Commits on Aug 21, 2020

AtomicMSELoss is now a class with a __call__ method.
muammar
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Commits on Sep 17, 2020

MinMaxScaler pure pytorch implementation and respective changes.
muammar
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Commits on Sep 30, 2020

Checkpoint.
muammar
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Commits on Oct 11, 2020

Merge branch 'master' into 0.1.0
muammar
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Commits on Jan 19, 2021

Commits on May 15, 2021

Commit fixes training, and general improvement.
Muammar El Khatib
committed

Commits on Sep 1, 2021

Updated parity() function in visualization
muammar
authored

Commits on Sep 2, 2021

Commits on Feb 26, 2022

Commits on Apr 9, 2022

Fixed feature computation on single core.
muammar
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Commits on May 20, 2023

Blacked and some minimal improvements.
muammar
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Commits on Dec 9, 2024

Updated environment.
muammar
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