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Add ASE tutorial #43

Merged
merged 66 commits into from
Feb 2, 2024
Merged

Add ASE tutorial #43

merged 66 commits into from
Feb 2, 2024

Commits on Jan 4, 2024

  1. Add gradient calculator

    @frostedoyster
    frostedoyster committed Jan 4, 2024
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  2. Fix linter

    @frostedoyster
    frostedoyster committed Jan 4, 2024
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Commits on Jan 11, 2024

  1. Loss draft

    @frostedoyster
    frostedoyster committed Jan 11, 2024
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  2. Add tests for losses

    @frostedoyster
    frostedoyster committed Jan 11, 2024
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  3. Wrap forces and stresses

    @frostedoyster
    frostedoyster committed Jan 11, 2024
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  4. Clarify cell convention

    @frostedoyster
    frostedoyster committed Jan 11, 2024
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  5. Merge branch 'main' into forces-virials

    @frostedoyster
    frostedoyster committed Jan 11, 2024
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  6. Support multiple model outputs, use new loss

    @frostedoyster
    frostedoyster committed Jan 11, 2024
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  7. Fix composition calculator

    @frostedoyster
    frostedoyster committed Jan 11, 2024
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Commits on Jan 12, 2024

  1. Address review

    @frostedoyster
    frostedoyster committed Jan 12, 2024
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  2. Partial draft

    @frostedoyster
    frostedoyster committed Jan 12, 2024
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  3. Finished trainer

    @frostedoyster
    frostedoyster committed Jan 12, 2024
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  4. Make linter happy

    @frostedoyster
    frostedoyster committed Jan 12, 2024
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  5. Fix small merge issue

    @frostedoyster
    frostedoyster committed Jan 12, 2024
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Commits on Jan 13, 2024

  1. Merge branch 'main' into finalize-training

    @frostedoyster
    frostedoyster authored Jan 13, 2024
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Commits on Jan 16, 2024

  1. Add new functions to the documentation

    @frostedoyster
    frostedoyster committed Jan 16, 2024
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Commits on Jan 19, 2024

  1. Add tutorial how to override arch params

    @PicoCentauri
    PicoCentauri committed Jan 19, 2024
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  2. Adapt to most recent parser changes

    @frostedoyster
    frostedoyster committed Jan 19, 2024
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  3. Train with actual train/validation splits

    @frostedoyster
    frostedoyster committed Jan 19, 2024
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  4. Fix some small issues

    @frostedoyster
    frostedoyster committed Jan 19, 2024
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  5. Fix docs build?

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    frostedoyster committed Jan 19, 2024
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Commits on Jan 20, 2024

  1. Merge branch 'arch_override_docs' into finalize-training

    @frostedoyster
    frostedoyster authored Jan 20, 2024
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  2. Attempt to export

    @frostedoyster
    frostedoyster committed Jan 20, 2024
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Commits on Jan 23, 2024

  1. Address reviewer comments

    @frostedoyster
    frostedoyster committed Jan 23, 2024
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  2. Merge branch 'main' into finalize-training

    @frostedoyster
    frostedoyster authored Jan 23, 2024
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  3. Merge branch 'finalize-training' into export

    @frostedoyster
    frostedoyster authored Jan 23, 2024
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Commits on Jan 26, 2024

  1. Make SOAP-BPNN model saveable

    @frostedoyster
    frostedoyster committed Jan 26, 2024
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  2. Hack better

    @frostedoyster
    frostedoyster committed Jan 26, 2024
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  3. Update MANIFEST.in

    @frostedoyster
    frostedoyster committed Jan 26, 2024
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  4. Update tests and docs

    @frostedoyster
    frostedoyster committed Jan 26, 2024
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  5. Add some comments on the hacks

    @frostedoyster
    frostedoyster committed Jan 26, 2024
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  6. Fix usage.sh?

    @frostedoyster
    frostedoyster committed Jan 26, 2024
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  7. Add ASE tutorial

    @frostedoyster
    frostedoyster committed Jan 26, 2024
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  8. Fix docs?

    @frostedoyster
    frostedoyster committed Jan 26, 2024
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  9. Fix docs??

    @frostedoyster
    frostedoyster committed Jan 26, 2024
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  10. Merge branch 'main' into export

    @frostedoyster
    frostedoyster authored Jan 26, 2024
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  11. Fix merge bug

    @frostedoyster
    frostedoyster committed Jan 26, 2024
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Commits on Jan 28, 2024

  1. Try to put a notebook together

    @frostedoyster
    frostedoyster committed Jan 28, 2024
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  2. Run correct NVE MD

    @frostedoyster
    frostedoyster committed Jan 28, 2024
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Commits on Jan 31, 2024

  1. Also fix units in metatensor.torch.atomistic

    @frostedoyster
    frostedoyster committed Jan 31, 2024
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  2. Turn example into python script

    @frostedoyster
    frostedoyster committed Jan 31, 2024
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  3. Sphinx gallery?

    @frostedoyster
    frostedoyster committed Jan 31, 2024
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  4. Sphinx gallery??

    @frostedoyster
    frostedoyster committed Jan 31, 2024
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  5. Fix conf.py

    @frostedoyster
    frostedoyster committed Jan 31, 2024
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  6. Make README.rst a title

    @frostedoyster
    frostedoyster committed Jan 31, 2024
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  7. Title?

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    frostedoyster committed Jan 31, 2024
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  8. Added sphinx config

    @PicoCentauri
    PicoCentauri committed Jan 31, 2024
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  9. Some improvments to the tutorial

    @PicoCentauri
    PicoCentauri committed Jan 31, 2024
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  10. Try to run gallery as a subprocess of conf.py

    @frostedoyster
    frostedoyster committed Jan 31, 2024
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Commits on Feb 1, 2024

  1. Merge branch 'main' into export

    @frostedoyster
    frostedoyster committed Feb 1, 2024
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  2. Retrain model, add symlink

    @frostedoyster
    frostedoyster committed Feb 1, 2024
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  3. Add info about model

    @PicoCentauri
    PicoCentauri committed Feb 1, 2024
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  4. Use vanilla sphinx-gallery

    @PicoCentauri
    PicoCentauri committed Feb 1, 2024
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  5. More details to the tutorial

    @PicoCentauri
    PicoCentauri committed Feb 1, 2024
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  6. fix some typos

    @PicoCentauri
    PicoCentauri committed Feb 1, 2024
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  7. Merge branch 'export' into ase-tutorial

    @frostedoyster
    frostedoyster authored Feb 1, 2024
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  8. fix wrong title

    @PicoCentauri
    PicoCentauri committed Feb 1, 2024
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  9. Merge branch 'ase-tutorial' of https://github.com/lab-cosmo/metatenso… 

    …r-models into ase-tutorial
    @frostedoyster
    frostedoyster committed Feb 1, 2024
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Commits on Feb 2, 2024

  1. Fix leftover issue from merge

    @frostedoyster
    frostedoyster committed Feb 2, 2024
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  2. Linter betrayal AGAIN

    @frostedoyster
    frostedoyster committed Feb 2, 2024
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  3. Run example on the fly

    @PicoCentauri
    PicoCentauri committed Feb 2, 2024
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  4. reorder example files

    @PicoCentauri
    PicoCentauri committed Feb 2, 2024
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  5. finish restructure

    @PicoCentauri
    PicoCentauri committed Feb 2, 2024
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  6. remove output file

    @PicoCentauri
    PicoCentauri committed Feb 2, 2024
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  7. Merge branch 'main' into ase-tutorial

    @frostedoyster
    frostedoyster committed Feb 2, 2024
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  8. fix docs

    @PicoCentauri
    PicoCentauri committed Feb 2, 2024
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