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Fix/train sampler cuda memory #15

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Fix/train sampler cuda memory #15

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Commits on Mar 22, 2024

  1. add data/target and data/forcefield to package"

    @kntkb
    kntkb committed Mar 22, 2024
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  2. fix #13 and #14

    @kntkb
    kntkb committed Mar 22, 2024
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  3. add retrain_graph in train_sampler during espaloma training

    @kntkb
    kntkb committed Mar 22, 2024
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  4. fix bug to support water models other than tip3p

    @kntkb
    kntkb committed Mar 22, 2024
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Commits on Mar 23, 2024

  1. add working draft of train_sampler for backup purpose

    @kntkb
    kntkb committed Mar 23, 2024
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  2. update train_sampler

    @kntkb
    kntkb committed Mar 23, 2024
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  3. change test_train_sampler to debug mode

    @kntkb
    kntkb committed Mar 23, 2024
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Commits on Apr 3, 2024

  1. dump backup

    @kntkb
    kntkb committed Apr 3, 2024
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Commits on Apr 7, 2024

  1. compute sugar couplings as default instead of all possible couplings

    @kntkb
    kntkb committed Apr 7, 2024
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  2. remove old train_sampler andupdate logic in train_sampler

    @kntkb
    kntkb committed Apr 7, 2024
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  3. use espfit.analysis.BaseDataLoader to load trajectories

    @kntkb
    kntkb committed Apr 7, 2024
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