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FM-v4 branch into main #752

Merged
merged 101 commits into from
Aug 21, 2024
Merged

FM-v4 branch into main #752

merged 101 commits into from
Aug 21, 2024

Commits on Aug 24, 2023

  1. Update BalancedBatchSampler to use datasets' data_sizes method 

    Replace BalancedBatchSampler's `force_balancing` and `throw_on_error` parameters with `on_error`
    @nimashoghi
    nimashoghi committed Aug 24, 2023
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  2. Remove python 3.10 syntax

    @nimashoghi
    nimashoghi committed Aug 24, 2023
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  3. Documentation

    @nimashoghi
    nimashoghi committed Aug 24, 2023
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Commits on Aug 28, 2023

  1. Added set_epoch method

    Nima Shoghi committed Aug 28, 2023
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Commits on Aug 30, 2023

  1. Format

    Nima Shoghi committed Aug 30, 2023
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  2. Changed "resolved dataset" message to be a debug log to reduce log spam

    Nima Shoghi committed Aug 30, 2023
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Commits on Mar 16, 2024

  1. Minor changes to support multitask

    @abhshkdz
    abhshkdz committed Mar 16, 2024
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Commits on Apr 5, 2024

  1. add in pickle data set; add in stat functions for combining mean and … 

    …variance
    @misko
    misko committed Apr 5, 2024
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Commits on Apr 8, 2024

  1. checksums for equiformer

    @misko
    misko committed Apr 8, 2024
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Commits on Apr 16, 2024

  1. detach compute metrics and add checksum function for linear layer

    @misko
    misko committed Apr 16, 2024
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  2. Merge branch 'main' into fm-v2-pickle

    @misko
    misko committed Apr 16, 2024
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  3. change name to dataset_configs

    @misko
    misko committed Apr 16, 2024
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Commits on Apr 18, 2024

  1. add seed option

    @misko
    misko committed Apr 18, 2024
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  2. remove pickle dataset

    @misko
    misko committed Apr 18, 2024
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  3. remove pickle dataset

    @misko
    misko committed Apr 18, 2024
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Commits on Apr 23, 2024

  1. add experimental datatransform to ase_dataset

    @misko
    misko committed Apr 23, 2024
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Commits on Apr 30, 2024

  1. update with main

    @lbluque
    lbluque committed Apr 30, 2024
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  2. clean up batchsampler and tests

    @lbluque
    lbluque committed Apr 30, 2024
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Commits on May 1, 2024

  1. base dataset class

    @lbluque
    lbluque committed May 1, 2024
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  2. move lin_ref to base dataset

    @lbluque
    lbluque committed May 1, 2024
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  3. inherit basedataset for ase dataset

    @lbluque
    lbluque committed May 1, 2024
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Commits on May 3, 2024

  1. filter indices prop

    @lbluque
    lbluque committed May 3, 2024
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Commits on May 6, 2024

  1. updated import for ase dataset

    @wood-b
    wood-b committed May 6, 2024
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  2. Merge branch 'fm-v3' of github.com:Open-Catalyst-Project/ocp into fm-v3

    @wood-b
    wood-b committed May 6, 2024
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  3. added create_dataset fn

    @wood-b
    wood-b committed May 6, 2024
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Commits on May 7, 2024

  1. yaml load fix

    @lbluque
    lbluque committed May 7, 2024
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  2. create dataset function instead of filtering in base

    @lbluque
    lbluque committed May 7, 2024
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  3. remove filtered_indices

    @lbluque
    lbluque committed May 7, 2024
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Commits on May 8, 2024

  1. make create_dataset and LMDBDatabase importable from datasets

    @lbluque
    lbluque committed May 8, 2024
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  2. create_dataset cleanup

    @lbluque
    lbluque committed May 8, 2024
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  3. test create_dataset

    @lbluque
    lbluque committed May 8, 2024
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Commits on May 10, 2024

  1. use metadata.natoms directly and add it to subset

    @lbluque
    lbluque committed May 10, 2024
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  2. use self.indices to handle shard

    @lbluque
    lbluque committed May 10, 2024
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Commits on May 14, 2024

  1. rename _data_sizes

    @lbluque
    lbluque committed May 14, 2024
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  2. merge with main-legacy

    @lbluque
    lbluque committed May 14, 2024
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Commits on May 15, 2024

  1. merge with main-legacy + no more data_sizes

    @lbluque
    lbluque committed May 15, 2024
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  2. fix Subset of metadata

    @lbluque
    lbluque committed May 15, 2024
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  3. fix up to be mergeable

    @misko
    misko committed May 15, 2024
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  4. merge in monorepo

    @misko
    misko committed May 15, 2024
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Commits on May 16, 2024

  1. small fix for import and keyerror

    @misko
    misko committed May 16, 2024
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Commits on May 17, 2024

  1. minor change to metadata, added full path option

    @wood-b
    wood-b committed May 17, 2024
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Commits on May 18, 2024

  1. Merge branch 'main' into balanced-batch-sampler+base-dataset

    @wood-b
    wood-b committed May 18, 2024
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  2. import updates

    @wood-b
    wood-b committed May 18, 2024
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  3. Merge branch 'balanced-batch-sampler+base-dataset' into fm-v4

    @wood-b
    wood-b committed May 18, 2024
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Commits on May 19, 2024

  1. minor fix to base dataset

    @wood-b
    wood-b committed May 19, 2024
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  2. skip force_balance and seed

    @misko
    misko committed May 19, 2024
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Commits on May 20, 2024

  1. adding get_metadata to base_dataset

    @wood-b
    wood-b committed May 20, 2024
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  2. implement get_metadata for datasets; add tests for max_atoms and bala… 

    …nced partitioning
    @misko
    misko committed May 20, 2024
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  3. merge in basedataset branch

    @misko
    misko committed May 20, 2024
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Commits on May 21, 2024

  1. a[:len(a)+1] does not throw error, change to check for this

    @misko
    misko committed May 21, 2024
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  2. Merge branch 'balanced-batch-sampler+base-dataset' into fm-v4

    @misko
    misko committed May 21, 2024
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Commits on May 22, 2024

  1. bug fix for base_dataset

    @wood-b
    wood-b committed May 22, 2024
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Commits on May 28, 2024

  1. max atoms branch

    @misko
    misko committed May 28, 2024
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  2. fix typo

    @misko
    misko committed May 28, 2024
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  3. Merge branch 'max_atoms' into fm-v4

    @misko
    misko committed May 28, 2024
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Commits on May 30, 2024

  1. do pbc per system

    @misko
    misko committed May 30, 2024
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Commits on May 31, 2024

  1. add option to use single system pbc

    @misko
    misko committed May 31, 2024
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  2. add multiple mapping

    @misko
    misko committed May 31, 2024
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  3. merge

    @misko
    misko committed May 31, 2024
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  4. Merge branch 'fm-v4-add-multiple-mapping' into fm-v4

    @misko
    misko committed May 31, 2024
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  5. lint and github workflow fixes

    @misko
    misko committed May 31, 2024
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Commits on Jun 1, 2024

  1. track parent checkpoint for logger grouping

    @mshuaibii
    mshuaibii committed Jun 1, 2024
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Commits on Jun 4, 2024

  1. add generator to basedataset

    @misko
    misko committed Jun 4, 2024
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  2. Merge branch 'fm-v4' of github.com:Open-Catalyst-Project/ocp into fm-v4

    @misko
    misko committed Jun 4, 2024
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Commits on Jun 5, 2024

  1. check path relative to yaml file

    @misko
    misko committed Jun 5, 2024
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Commits on Jun 11, 2024

  1. add load and exit flag to base_trainer

    @misko
    misko committed Jun 11, 2024
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Commits on Jun 12, 2024

  1. add in merge mean and std code to utils

    @misko
    misko committed Jun 12, 2024
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Commits on Jun 21, 2024

  1. add log when passing through mean or computing; check other paths for… 

    … includes
    @misko
    misko committed Jun 21, 2024
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Commits on Jun 27, 2024

  1. add qos flag

    @misko
    misko committed Jun 27, 2024
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  2. use slurm_qos instead of qos

    @misko
    misko committed Jun 27, 2024
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Commits on Jul 1, 2024

  1. fix includes

    @misko
    misko committed Jul 1, 2024
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Commits on Jul 2, 2024

  1. fix set init

    @misko
    misko committed Jul 2, 2024
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  2. merge main

    @rayg1234
    rayg1234 committed Jul 2, 2024
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  3. Merge remote-tracking branch 'origin/main' into fm-v4

    @rayg1234
    rayg1234 committed Jul 2, 2024
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Commits on Jul 16, 2024

  1. adding new notebook for using fairchem models with NEBs without CatTS… 

    …unami enumeration (#764)

* adding new notebook for using fairchem models with NEBs

* adding md tutorials

* blocking code cells that arent needed or take too long
    @brookwander
    brookwander authored Jul 16, 2024
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  2. merge main

    @rayg1234
    rayg1234 committed Jul 16, 2024
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Commits on Jul 19, 2024

  1. Merge branch 'main' into fm-v4

    @mshuaibii
    mshuaibii authored Jul 19, 2024
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Commits on Jul 25, 2024

  1. Merge remote-tracking branch 'origin/main' into fm-v4

    @rayg1234
    rayg1234 committed Jul 25, 2024
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Commits on Aug 2, 2024

  1. Merge branch 'main' into fm-v4

    @misko
    misko committed Aug 2, 2024
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  2. merge

    @misko
    misko committed Aug 2, 2024
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Commits on Aug 5, 2024

  1. merge main

    @misko
    misko committed Aug 5, 2024
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Commits on Aug 6, 2024

  1. Merge branch 'balanced-batch-sampler+base-dataset' into fm-v4

    @misko
    misko committed Aug 6, 2024
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  2. remove files with diff whitespace

    @misko
    misko committed Aug 6, 2024
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Commits on Aug 9, 2024

  1. Merge branch 'main' into fm-v4

    @misko
    misko committed Aug 9, 2024
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Commits on Aug 12, 2024

  1. add resolution flag to escn

    @misko
    misko committed Aug 12, 2024
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  2. Merge branch 'add_resolution_flag_to_escn' into fm-v4

    @misko
    misko committed Aug 12, 2024
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  3. try to revert oxides

    @misko
    misko committed Aug 12, 2024
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  4. revert typing

    @misko
    misko committed Aug 12, 2024
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  5. remove white space

    @misko
    misko committed Aug 12, 2024
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Commits on Aug 13, 2024

  1. extra line never reached

    @misko
    misko committed Aug 13, 2024
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  2. move out of fmv4 into dev

    @misko
    misko committed Aug 13, 2024
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  3. Merge branch 'main' into fm-v4

    @misko
    misko authored Aug 13, 2024
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  4. move avg num nodes

    @misko
    misko committed Aug 13, 2024
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Commits on Aug 14, 2024

  1. Merge branch 'main' into fm-v4

    @rayg1234
    rayg1234 committed Aug 14, 2024
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  2. Merge branch 'main' into fm-v4

    @misko
    misko authored Aug 14, 2024
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Commits on Aug 20, 2024

  1. Merge remote-tracking branch 'origin' into fm-v4

    @rayg1234
    rayg1234 committed Aug 20, 2024
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  2. optional import from experimental

    @misko
    misko committed Aug 20, 2024
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  3. fix lint

    @misko
    misko committed Aug 20, 2024
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  4. add comments, refactor common trainer args in a single dictionary

    @misko
    misko committed Aug 20, 2024
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  5. add comments, refactor common trainer args in a single dictionary

    @misko
    misko committed Aug 20, 2024
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Commits on Aug 21, 2024

  1. remove parent

    @misko
    misko committed Aug 21, 2024
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