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Qhnet #21

Merged
merged 61 commits into from
May 13, 2024
Merged

Qhnet #21

merged 61 commits into from
May 13, 2024

Commits on Mar 5, 2024

  1. fix for delta db gen

    @BerAnton
    BerAnton committed Mar 5, 2024
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  2. Merge branch 'painn_pyg' into delta_learning

    @BerAnton
    BerAnton committed Mar 5, 2024
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Commits on Mar 12, 2024

  1. huge datasets rework

    @BerAnton
    BerAnton committed Mar 12, 2024
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  2. make dataset processing more verbose

    @BerAnton
    BerAnton committed Mar 12, 2024
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  3. make dataset download more verbose

    @BerAnton
    BerAnton committed Mar 12, 2024
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  4. fixes

    @BerAnton
    BerAnton committed Mar 12, 2024
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  5. fix imports

    @BerAnton
    BerAnton committed Mar 12, 2024
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  6. qhnet initial commit

    @BerAnton
    BerAnton committed Mar 12, 2024
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Commits on Mar 13, 2024

  1. move schedulers, introduce new hyperparam for qhnet etc.

    @BerAnton
    BerAnton committed Mar 13, 2024
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  2. move scheduler

    @BerAnton
    BerAnton committed Mar 13, 2024
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Commits on Mar 14, 2024

  1. qhnet update

    @BerAnton
    BerAnton committed Mar 14, 2024
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Commits on Mar 15, 2024

  1. change scheduler+ change scheduler for qhnet

    @BerAnton
    BerAnton committed Mar 15, 2024
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  2. modified setup.py: precise versions for crucial dependencies

    @BerAnton
    BerAnton committed Mar 15, 2024
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  3. add dependencies for PyG

    @BerAnton
    BerAnton committed Mar 15, 2024
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  4. remove old links, updated names

    @BerAnton
    BerAnton committed Mar 15, 2024
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  5. datasets links updated

    @BerAnton
    BerAnton committed Mar 15, 2024
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  6. fix setup

    @BerAnton
    BerAnton committed Mar 15, 2024
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  7. fix setup

    @BerAnton
    BerAnton committed Mar 15, 2024
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Commits on Mar 16, 2024

  1. Merge branch 'qhnet' into misc

    @BerAnton
    BerAnton committed Mar 16, 2024
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Commits on Mar 18, 2024

  1. fix graphormer3d cfg

    @BerAnton
    BerAnton committed Mar 18, 2024
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  2. make model download more verbose

    @BerAnton
    BerAnton committed Mar 18, 2024
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  3. rename equiformer model name

    @BerAnton
    BerAnton committed Mar 18, 2024
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  4. remove temp workaround for dataset w/o forces

    @BerAnton
    BerAnton committed Mar 18, 2024
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  5. updated models checkpoints links

    @BerAnton
    BerAnton committed Mar 18, 2024
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  6. qhnet fixes

    @BerAnton
    BerAnton committed Mar 18, 2024
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  7. qhnet fix

    @BerAnton
    BerAnton committed Mar 18, 2024
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  8. qhnet layers fix

    @BerAnton
    BerAnton committed Mar 18, 2024
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Commits on Mar 19, 2024

  1. make hamiltonian dataset reading from disk

    @BerAnton
    BerAnton committed Mar 19, 2024
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  2. Merge pull request #19 from AIRI-Institute/misc 

    Misc
    @BerAnton
    BerAnton committed Mar 19, 2024
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  3. fix dimenet links

    @BerAnton
    BerAnton committed Mar 19, 2024
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  4. add graphormer links, rename graphormer model for consistency

    @BerAnton
    BerAnton committed Mar 19, 2024
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Commits on Mar 21, 2024

  1. remove delta stuff

    @BerAnton
    BerAnton committed Mar 21, 2024
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  2. qhnet cfg changes

    @BerAnton
    BerAnton committed Mar 21, 2024
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Commits on Mar 22, 2024

  1. updated hamiltonian links

    @BerAnton
    BerAnton committed Mar 22, 2024
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  2. fix links for ase db

    @BerAnton
    BerAnton committed Mar 22, 2024
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  3. qhnet fix predict step

    @BerAnton
    BerAnton committed Mar 22, 2024
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Commits on Mar 26, 2024

  1. edit get method to remove warnings

    @BerAnton
    BerAnton committed Mar 26, 2024
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  2. fixed hamiltonian dataset cfg, ema models, qhnet inference hamiltonia… 

    …n sizes
    @BerAnton
    BerAnton committed Mar 26, 2024
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  3. fix checkpoint save for qhnet

    @BerAnton
    BerAnton committed Mar 26, 2024
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Commits on Mar 27, 2024

  1. fix gemnet/equiformer/escn/qhnet ema during test and predict

    @BerAnton
    BerAnton committed Mar 27, 2024
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Commits on Mar 28, 2024

  1. modified setup: up to py3.8, attempt to infer py version during setup

    @BerAnton
    BerAnton committed Mar 28, 2024
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  2. updated manifest to include equiformer and escn jd files

    @BerAnton
    BerAnton committed Mar 28, 2024
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  3. rework ase task due to ipykernel bug

    @BerAnton
    BerAnton committed Mar 28, 2024
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Commits on Apr 2, 2024

  1. minor changes to painn

    @BerAnton
    BerAnton committed Apr 2, 2024
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Commits on Apr 15, 2024

  1. fixed bug when no postprocessors are present

    @BerAnton
    BerAnton committed Apr 15, 2024
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  2. fixed bug for hamiltonian dataset for DDP

    @BerAnton
    BerAnton committed Apr 15, 2024
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  3. fixed PyG PaiNN implementation

    @BerAnton
    BerAnton committed Apr 15, 2024
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  4. remove import

    @BerAnton
    BerAnton committed Apr 15, 2024
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Commits on Apr 16, 2024

  1. rework graphormer preds functions

    @BerAnton
    BerAnton committed Apr 16, 2024
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Commits on Apr 23, 2024

  1. updated docstrings, change HamiltonianDatabase interface

    @BerAnton
    BerAnton committed Apr 23, 2024
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  2. revert some changes

    @BerAnton
    BerAnton committed Apr 23, 2024
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  3. fixed test hamiltonian datasets download

    @BerAnton
    BerAnton committed Apr 23, 2024
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Commits on Apr 24, 2024

  1. change graphormer scheduler instantiation

    @BerAnton
    BerAnton committed Apr 24, 2024
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Commits on May 2, 2024

  1. updated qhnet ckpts links

    @BerAnton
    BerAnton committed May 2, 2024
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  2. fix hamiltonian batch

    @BerAnton
    BerAnton committed May 2, 2024
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Commits on May 7, 2024

  1. qhnet 100k link

    @BerAnton
    BerAnton committed May 7, 2024
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  2. fixed qhnet metrics

    @BerAnton
    BerAnton committed May 7, 2024
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Commits on May 13, 2024

  1. dataset names updated from 2k/5k/10/100k to tiny/small/medium/large

    @BerAnton
    BerAnton committed May 13, 2024
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  2. painn-oc cfg to default

    @BerAnton
    BerAnton committed May 13, 2024
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  3. suppres warning during dataset preprocessing

    @BerAnton
    BerAnton committed May 13, 2024
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  4. Merge branch 'main' into qhnet

    @BerAnton
    BerAnton committed May 13, 2024
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