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0.5.2#149

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Linux-cpp-lisp merged 167 commits intomainmir-group/nequip:mainfrom developmir-group/nequip:developCopy head branch name to clipboardFeb 4, 2022

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Commits on May 20, 2021

• add callbacks

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• log change

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Commits on May 25, 2021

• add the call back file

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• remove prints

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• Merge branch 'develop' of github.com:mir-group/nequip into callback

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• Merge branch 'develop' of github.com:mir-group/nequip into callback

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• fix typos

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• Merge branch 'callback' of github.com:mir-group/nequip into callback

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Commits on May 26, 2021

• Merge branch 'callback' of github.com:mir-group/nequip into callback

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• move call back to utils

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• update documentation

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• format

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• ad sanity check to undo the wandb type sanitization

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Commits on Nov 12, 2021

• add stride argument

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• update unit tests

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• format

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Commits on Nov 13, 2021

• update kwargs

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• add scalar field and per atom energies to ase one

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• add long field

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Commits on Nov 17, 2021

• change abbreviation

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• Merge branch 'develop' of github.com:mir-group/nequip into data_fields

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• flakes

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Commits on Nov 18, 2021

• Merge branch 'develop' of github.com:mir-group/nequip into callback

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• Merge branch 'callback' of github.com:mir-group/nequip into callback

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• Update nequip/train/_key.py

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• update changelog.md to be consistent with develop

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• move load_callable to utils

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• move load callables method to utils

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• save num_types and allow gradient skip

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• save num_types and allow gradient skip

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• Add more callback examples

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• Merge branch 'develop' of github.com:mir-group/nequip into callback

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• Merge branch 'develop' of github.com:mir-group/nequip into callback

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• Merge branch 'data_fields' of github.com:mir-group/nequip into callback

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• Merge branch 'callback' of github.com:mir-group/nequip into callback

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• update restore method

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• Merge branch 'callback' of github.com:mir-group/nequip into callback

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Commits on Nov 20, 2021

• remove ema

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• revise typo

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• Merge branch 'callback' of github.com:mir-group/nequip into callback

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Commits on Nov 22, 2021

• Merge branch 'develop' of github.com:mir-group/nequip into callback

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Commits on Dec 3, 2021

• support config-only model builders

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• add simplified irreps options

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Commits on Dec 13, 2021

• Merge branch 'develop' into simplified_keys

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Commits on Jan 10, 2022

• Merge branch 'develop' into simplified_keys

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Commits on Jan 13, 2022

• add view -1 to spd_idx

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• Merge branch 'develop' of github.com:mir-group/nequip into callback

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• format

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• bump

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Commits on Jan 14, 2022

• allow disabling shifts/scales independently

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• allow calling mae mean in metrics

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Commits on Jan 18, 2022

• add conditions in converting data to torch.Tensor for AtomicData (#132)

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• Merge branch 'develop' into callback

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• remove compile mode from trainer

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• fix import errors from merge

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• fix import errors

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Commits on Jan 19, 2022

• remove unused wandb_resume option

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• Update nequip/scripts/train.py

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• pre-load callbacks

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• clearer about minimal.yaml

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• Merge branch 'develop' into simplified_keys

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• fix restarts

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• update configs

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• update minimal_eng

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• warning notice

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• remove old option

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• rename logger -> _logger

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• refactor checking key

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• changelog

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• Merge pull request #118 from mir-group/simplified_keys

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• Merge branch 'develop' into rm_compile_mode

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• small updates

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• Merge pull request #135 from mir-group/rm_compile_mode

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• default resnet: False

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• Merge branch 'main' into develop

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• wandb.watch

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• Update nequip/train/trainer_wandb.py

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• Update configs/full.yaml

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• Merge pull request #138 from mir-group/wandb_watch

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• fix include_frames for ASE dataset

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• don't input training labels to model

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• remove non-existant WEIGHT_KEY

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• fix for testing

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• test fix

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Commits on Jan 20, 2022

• better error message

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Commits on Jan 21, 2022

• cutoff p besides 6

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• bump allowed pytorch to 1.11

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• freeze in benchmark

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Commits on Jan 22, 2022

• add related keys and allow multiple layers of rescale

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• Merge remote-tracking branch 'origin/no-truth-inputs' into layers_of_rescale

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• add related_key to the builder

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• fix bondary condition

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• remove arbitrary import added by vscode...

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• fix unused import

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• increase logging level from debug to info for string conversion

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• move the contain related keys condition into callable

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Commits on Jan 23, 2022

• use -1 instead of reverse

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• fix inner_model error. property tag should not be used

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• update changelog

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• modulize rescale builder for genral purpose

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• fix wrong names

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Commits on Jan 24, 2022

• Merge pull request #139 from mir-group/no-truth-inputs

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• Merge branch 'develop' into layers_of_rescale

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• Update nequip/nn/_rescale.py

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• Update nequip/nn/_rescale.py

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• r_max default for evaluate

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• rename to global rescale

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• fix unscale in validation mode

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• format

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• add related_shift keys

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• Merge remote-tracking branch 'origin/develop' into layers_of_rescale

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• update call arguments for the rescale function

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Commits on Jan 25, 2022

• add other prefix as an option

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• reverse previous commit

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• fix update_for_rescale condition

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• type correct

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• no silent failure

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• Merge pull request #141 from mir-group/layers_of_rescale

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• change the prefix to autodetection

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• revert back to argument style

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• remove redundant condition

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• remove separate conditioning for w/w.o prefix

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• allow default in prefix mode

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• fix small cutoffs bug

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• Merge pull request #142 from mir-group/simple_prefix

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• organize keys

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Commits on Jan 26, 2022

• to_ase extra_fields

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• nequip-evaluate output arb fields

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• fix bug of wrong variable name. simplify condition

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• reverse simplication

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• Merge pull request #143 from mir-group/bugfix_multilayer

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• Merge branch 'develop' into evaluate-torch-output

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• better message

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• register fields in _set_global_options

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• make inconsistant r_max an error

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• fix bug

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• change import so the script can be run from anywhere

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• Merge branch 'evaluate-torch-output' of github.com:mir-group/nequip into evaluate-torch-output

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• fix

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• Merge branch 'evaluate-torch-output' of github.com:mir-group/nequip into evaluate-torch-output

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• don't validate from_AtomicDataDict

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• Merge branch 'evaluate-torch-output' of github.com:mir-group/nequip into evaluate-torch-output

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• flatten fields for ASE

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• Merge branch 'evaluate-torch-output' of github.com:mir-group/nequip into evaluate-torch-output

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Commits on Jan 27, 2022

• update deploy global setup

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• add config_str back

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• remove unused import

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Commits on Jan 31, 2022

• fix avg_num_neighbors auto with subdatasets and small cutoffs

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• test subsets too

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• Merge branch 'develop' into evaluate-torch-output

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• print total number of frames

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• save dataset index in evaluate

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• test --output-fields

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• lint

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Commits on Feb 1, 2022

• Merge pull request #144 from mir-group/evaluate-torch-output

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Commits on Feb 2, 2022

• correct type annotation

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• sort the graph_selector

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• fix for flake8

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• update unit tests

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• add condition when it is full set

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• Merge pull request #145 from mir-group/bugfix_selector_order

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Commits on Feb 4, 2022

• fix the wrong list statement

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• add assert

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• Merge pull request #148 from mir-group/bugfix_rescale

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• comment

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• changelog

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