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OptimizableBatch and stress relaxations #718

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OptimizableBatch and stress relaxations #718

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Commits on Mar 21, 2024

  1. remove r_edges, radius, max_neigh and add deprecation warning

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    lbluque committed Mar 21, 2024
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Commits on Mar 22, 2024

  1. edit typing and dont use dicts as default

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  2. use super() and remove overkill deprecation warning

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Commits on Apr 3, 2024

  1. Merge branch 'main' of https://github.com/Open-Catalyst-Project/ocp i… 

    …nto calculator_updates
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Commits on Apr 19, 2024

  1. Merge branch 'main' of https://github.com/Open-Catalyst-Project/ocp i… 

    …nto calculator_updates
    @lbluque
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  2. set implemented_properties from config

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    lbluque committed Apr 19, 2024
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Commits on Apr 23, 2024

  1. make determine step a method

    @lbluque
    lbluque committed Apr 23, 2024
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  2. allow calculator to operate on batches

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

  1. only update if old config is used

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    lbluque committed Apr 24, 2024
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  2. reshape properties

    @lbluque
    lbluque committed Apr 24, 2024
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  3. no test classes in ase calculator

    @lbluque
    lbluque committed Apr 24, 2024
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Commits on May 7, 2024

  1. yaml load fix

    @lbluque
    lbluque committed May 7, 2024
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Commits on May 15, 2024

  1. fix Subset of metadata

    @lbluque
    lbluque committed May 15, 2024
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  2. use mappingproxy

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

  1. Merge branch 'main' into calculator_updates

    @lbluque
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  2. expressive import

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Commits on May 24, 2024

  1. Merge branch 'main' into calculator_updates

    @lbluque
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Commits on May 28, 2024

  1. remove duplicated code

    @lbluque
    lbluque committed May 28, 2024
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  2. optimizable batch class for ase compatible batch relaxations

    @lbluque
    lbluque committed May 28, 2024
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  3. fix optimizable batch

    @lbluque
    lbluque committed May 28, 2024
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  4. optimizable goodies

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    lbluque committed May 28, 2024
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Commits on May 29, 2024

  1. apply force constraints

    @lbluque
    lbluque committed May 29, 2024
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  2. use optimizable batch instead and remove torchcalc

    @lbluque
    lbluque committed May 29, 2024
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  3. update ml relaxations to use optimizable batch correctly

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    lbluque committed May 29, 2024
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  4. force_consistent check for ASE compat

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  5. force_consistent check for ASE compat

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    lbluque committed May 29, 2024
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  6. check force_consistent

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  7. init docs in lbfgs

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Commits on Jun 1, 2024

  1. unitcellfilter for batch relaxations

    @lbluque
    lbluque committed Jun 1, 2024
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  2. ruff

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Commits on Jun 2, 2024

  1. UnitCellOptimizable as child class instead of filter

    @lbluque
    lbluque committed Jun 2, 2024
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  2. allow running unit cell relaxations

    @lbluque
    lbluque committed Jun 2, 2024
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  3. ruff

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  4. no grad in run_relaxations

    @lbluque
    lbluque committed Jun 2, 2024
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  5. make batched_dot and determine_step methods

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Commits on Jun 3, 2024

  1. imports

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    lbluque committed Jun 3, 2024
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  2. rename to optimizableunitcellbatch

    @lbluque
    lbluque committed Jun 3, 2024
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Commits on Jun 4, 2024

  1. allow passing energy and forces explicitly to batch to atoms

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  2. check convergence in optimizable and allow passing general results to… 

    … atoms_from_batch
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    lbluque committed Jun 4, 2024
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  3. relaxation test

    @lbluque
    lbluque committed Jun 4, 2024
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  4. unit tests

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Commits on Jun 5, 2024

  1. move update mask to optimizable

    @lbluque
    lbluque committed Jun 5, 2024
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  2. use energy instead of y

    @lbluque
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Commits on Jun 6, 2024

  1. all setting/getting positions and convergence in optimizable

    @lbluque
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  2. more (unfinished) tests

    @lbluque
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  3. Merge branch 'main' into stress-relaxations

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  4. backwards compatible test

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Commits on Jun 7, 2024

  1. minor fixes

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    lbluque committed Jun 7, 2024
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Commits on Jun 8, 2024

  1. code cleanup

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    lbluque committed Jun 8, 2024
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Commits on Jun 18, 2024

  1. add/fix tests

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Commits on Jun 20, 2024

  1. Merge branch 'main' of https://github.com/FAIR-Chem/fairchem into str… 

    …ess-relaxations

# Conflicts:
#	src/fairchem/core/common/relaxation/ase_utils.py
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Commits on Jun 21, 2024

  1. fix lbfgs

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    lbluque committed Jun 21, 2024
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  2. assert using norm

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Commits on Jun 24, 2024

  1. Merge branch 'main' into stress-relaxations

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Commits on Jun 25, 2024

  1. Merge branch 'main' into stress-relaxations

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Commits on Jun 26, 2024

  1. Merge branch 'main' into stress-relaxations

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Commits on Jul 7, 2024

  1. Merge pull request #749 from FAIR-Chem/main 

    Update stress-relaxations branch
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    zulissimeta authored Jul 7, 2024
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Commits on Jul 9, 2024

  1. Merge branch 'main' into stress-relaxations

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Commits on Jul 10, 2024

  1. add eps to masked batches if using ASE optimizers

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Commits on Jul 11, 2024

  1. match iterations from previous implementation

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  2. Merge branch 'stress-relaxations' of https://github.com/FAIR-Chem/fai… 

    …rchem into stress-relaxations
    @lbluque
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  3. use float64 for forces

    @lbluque
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Commits on Jul 12, 2024

  1. Merge branch 'main' of https://github.com/FAIR-Chem/fairchem into str… 

    …ess-relaxations

# Conflicts:
#	src/fairchem/core/trainers/base_trainer.py
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  2. float32

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Commits on Jul 14, 2024

  1. use energy_relaxed instead of y_relaxed

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  2. energy_relaxed and more explicit error msg

    @lbluque
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  3. default to batch_size 1 if not set in config

    @lbluque
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  4. merge with upstream

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Commits on Jul 15, 2024

  1. keep float64 training

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Commits on Jul 26, 2024

  1. rename y_relaxed -> energy_relaxed

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  2. Merge remote-tracking branch 'origin/main' into stress-relaxations

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Commits on Aug 2, 2024

  1. Merge branch 'main' into stress-relaxations

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Commits on Aug 7, 2024

  1. Merge branch 'main' of https://github.com/FAIR-Chem/fairchem into str… 

    …ess-relaxations

# Conflicts:
#	src/fairchem/core/trainers/ocp_trainer.py
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  2. rm expcell batch

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  3. convenience commit from no_experimental_resolve

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Commits on Aug 9, 2024

  1. use numatoms tensor for cell factor

    @lbluque
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  2. remove positions tests (wrapping atoms gives different results)

    @lbluque
    lbluque committed Aug 9, 2024
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  3. allow wrapping positions in batch to atoms

    @lbluque
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  4. Merge branch 'main' into stress-relaxations

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  5. fix test

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Commits on Aug 15, 2024

  1. wrap_positions in batch_to_atoms

    @lbluque
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  2. take a2g properties from model

    @lbluque
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  3. test lbfgs traj writes

    @lbluque
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  4. remove comments

    @lbluque
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  5. use model generate graph

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Commits on Aug 16, 2024

  1. fix cell_factor

    @lbluque
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  2. fix using model in ddp

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Commits on Aug 19, 2024

  1. Merge branch 'main' into stress-relaxations

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Commits on Aug 20, 2024

  1. Merge branch 'main' into stress-relaxations

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Commits on Aug 22, 2024

  1. fix r_edges in OCPcalculator

    @lbluque
    lbluque committed Aug 22, 2024
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  2. write initial and final structure if save_full is false

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  3. Merge branch 'main' into stress-relaxations

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Commits on Aug 26, 2024

  1. Merge branch 'stress-relaxations' of https://github.com/FAIR-Chem/fai… 

    …rchem into stress-relaxations
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  2. check unique atoms saved in trajectory

    @lbluque
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  3. tighter tol

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  4. update ASE release comment

    @lbluque
    lbluque committed Aug 26, 2024
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  5. remove cumulative mask option

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Commits on Aug 28, 2024

  1. remove left over cumulative_mask

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Commits on Aug 29, 2024

  1. fix batching when sids as str

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Commits on Sep 5, 2024

  1. Merge branch 'main' of https://github.com/FAIR-Chem/fairchem into str… 

    …ess-relaxations
    @lbluque
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Commits on Sep 9, 2024

  1. Merge branch 'main' of https://github.com/FAIR-Chem/fairchem into str… 

    …ess-relaxations
    @lbluque
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Commits on Sep 17, 2024

  1. Merge branch 'main' of https://github.com/FAIR-Chem/fairchem into str… 

    …ess-relaxations
    @lbluque
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Commits on Sep 20, 2024

  1. do not try to fetch energy and forces if no explicit results

    @lbluque
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  2. Merge branch 'main' of https://github.com/FAIR-Chem/fairchem into str… 

    …ess-relaxations
    @lbluque
    lbluque committed Sep 20, 2024
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  3. accept Path objects

    @lbluque
    lbluque committed Sep 20, 2024
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  4. clean up setting defaults

    @lbluque
    lbluque committed Sep 20, 2024
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  5. expose ml_relax in relaxation

    @lbluque
    lbluque committed Sep 20, 2024
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  6. force set r_pbc True

    @lbluque
    lbluque committed Sep 20, 2024
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Commits on Sep 21, 2024

  1. make relax_opt optional

    @lbluque
    lbluque committed Sep 21, 2024
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Commits on Sep 30, 2024

  1. Merge branch 'main' into stress-relaxations

    @lbluque
    lbluque authored Sep 30, 2024
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Commits on Oct 2, 2024

  1. no ema on inference only

    @lbluque
    lbluque committed Oct 2, 2024
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Commits on Oct 4, 2024

  1. define ema none to avoid issues

    @lbluque
    lbluque committed Oct 4, 2024
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Commits on Oct 16, 2024

  1. lower force threshold to make sure test does not converge

    @lbluque
    lbluque committed Oct 16, 2024
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  2. clean up exception msg

    @lbluque
    lbluque committed Oct 16, 2024
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Commits on Nov 14, 2024

  1. Merge branch 'main' into stress-relaxations 

    # Conflicts:
#	src/fairchem/core/common/relaxation/optimizers/lbfgs_torch.py
    @lbluque
    lbluque committed Nov 14, 2024
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Commits on Nov 18, 2024

  1. allow strings in batch

    @lbluque
    lbluque committed Nov 18, 2024
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  2. remove device argument from lbfgs

    @lbluque
    lbluque committed Nov 18, 2024
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  3. minor cleanup

    @lbluque
    lbluque committed Nov 18, 2024
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Commits on Nov 22, 2024

  1. fix optimizable import

    @zulissimeta
    zulissimeta authored Nov 22, 2024
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