Code

Remove alchemical model#425

Code

Merged

frostedoyster merged 162 commits intomainmetatensor/metatrain:mainfrom remove-alchemicalmetatensor/metatrain:remove-alchemicalCopy head branch name to clipboardDec 17, 2024

+8-1,766

Commits

Commits on Jul 12, 2024

• Update to latest rascaline (#291)

  frostedoyster

  committed
  98219fb

• Remove consistency checks (except for tests)

  frostedoyster

  committed
  d11c9e3

• Merge branch 'main' into consistency-checks

  frostedoyster

  authored
  166d15e

Commits on Jul 17, 2024

• NanoPET

  frostedoyster

  committed
  7fc1743

• Use check_consistency in tests

  frostedoyster

  committed
  65c1404

Commits on Jul 18, 2024

• Implement selected_atoms

  frostedoyster

  committed
  98ac770

• Merge branch 'consistency-checks' into nanopet

  frostedoyster

  committed
  2e757fd

• Optimized training, there still seems to be a bug

  frostedoyster

  committed
  2ae3da2

• Fixed bug

  frostedoyster

  committed
  836e3fc

• Fix attention correctness

  frostedoyster

  committed
  c0df552

• Add test for consistent predictions with different padding

  frostedoyster

  committed
  7931989

• Update defaults

  frostedoyster

  committed
  aa7b478

• Merge branch 'main' into nanopet

  frostedoyster

  committed
  67ffab6

Commits on Jul 19, 2024

• Last-layer features for nanoPET

  frostedoyster

  committed
  7223a95

Commits on Jul 22, 2024

• Fix stuff

  frostedoyster

  committed
  2cc92b8

• More fixes

  frostedoyster

  committed
  d25a340

• More fixxxes

  frostedoyster

  committed
  4d32bdb

• Fix restart

  frostedoyster

  committed
  606b9e2

• Revert

  frostedoyster

  committed
  28cd708

Commits on Jul 23, 2024

• Fix bug in message passing

  frostedoyster

  committed
  5539623

• Fix bug

  frostedoyster

  committed
  2269541

Commits on Jul 25, 2024

• Merge branch 'main' into nanopet

  frostedoyster

  committed
  3012917

Commits on Jul 30, 2024

• Merge branch 'main' into nanopet

  frostedoyster

  committed
  df4aba6

Commits on Jul 31, 2024

• Normalize residual connections

  frostedoyster

  committed
  61ca9ce

• Fix torchscript issue

  frostedoyster

  committed
  98aa9b4

Commits on Aug 1, 2024

• Try to change the position encoder

  frostedoyster

  committed
  72f0bcd

Commits on Aug 2, 2024

• Remove torch hotfix

  frostedoyster

  committed
  1cc2e1d

Commits on Aug 3, 2024

• Upgrade to metatensor-torch 0.5.3

  frostedoyster

  committed
  cdb1d3d

• Merge branch 'metatensor-torch-0.5.3' into nanopet

  frostedoyster

  committed
  06f88fc

Commits on Sep 5, 2024

• Revert some changes to the encoder

  frostedoyster

  committed
  293c7a6

Commits on Oct 7, 2024

• Remove random factor

  frostedoyster

  committed
  94df82e

Commits on Oct 14, 2024

• Merge branch 'main' into nanopet

  frostedoyster

  committed
  9eff61f

• Speed up a tiny bit

  frostedoyster

  committed
  2fd9b8d

Commits on Oct 15, 2024

• Merge branch 'main' into nanopet

  

  Filippo Bigi

  committed
  6c8f1da

• Fair comparison to PET

  frostedoyster

  committed
  713cfbb

Commits on Oct 16, 2024

• Calculate displacements independently + format

  frostedoyster

  committed
  33e2c70

• Fix pyproject.toml

  frostedoyster

  committed
  4b8d8c1

Commits on Oct 17, 2024

• Dependencies

  frostedoyster

  committed
  3377b2d

• Merge branch 'mae-logging' into nanopet

  frostedoyster

  committed
  63bcfac

• Automatic continuation

  frostedoyster

  committed
  f79a36d

Commits on Oct 18, 2024

• Call processing function before new outputs/ directory is created

  frostedoyster

  committed
  3c136bf

• Make it distributed-proof

  frostedoyster

  committed
  c33bcf2

• Merge branch 'auto-continue' into nanopet

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  committed
  4b2a877

• Only save checkpoints from the main process

  frostedoyster

  committed
  129c9b9

• Merge branch 'main' into nanopet

  frostedoyster

  committed
  d88cfcf

• Get rid of nanopet-neighbors

  frostedoyster

  committed
  a675bfe

• Speed up

  frostedoyster

  committed
  72a6502

Commits on Oct 20, 2024

• Proper cutoff parameters

  frostedoyster

  committed
  fc33c70

• MLP for geometric embedding

  frostedoyster

  committed
  a951638

• Merge branch 'nanopet' of https://github.com/lab-cosmo/metatrain into nanopet

  frostedoyster

  committed
  92d2c80

• Fix bug

  frostedoyster

  committed
  45c2fc7

Commits on Oct 26, 2024

• Add sample TensorMap to TargetInfo

  frostedoyster

  committed
  b8cd9ba

Commits on Oct 28, 2024

• Change TensorMaps inside TargetInfo to float64 to avoid serialization problems

  frostedoyster

  committed
  60b6b0d

• Better documentation

  frostedoyster

  committed
  4c614f7

Commits on Oct 29, 2024

• Upgrade to metatensor-torch 0.6.0

  frostedoyster

  committed
  172af0b

Commits on Oct 30, 2024

• Upgrade metatensor-learn

  frostedoyster

  committed
  0f3bfd7

• Update strict NL

  frostedoyster

  committed
  0e8e2f7

• Fix PBCs

  frostedoyster

  committed
  d632dc2

Commits on Nov 1, 2024

• Draft

  frostedoyster

  committed
  b65536a

• Upgrade rascaline-torch

  frostedoyster

  committed
  cf62ee7

Commits on Nov 2, 2024

• Fix slice argument name

  frostedoyster

  committed
  0ebcc9a

• Merge branch 'upgrade-metatensor' into targetinfo-tensormap

  frostedoyster

  committed
  f7355dd

• Merge branch 'targetinfo-tensormap' into generic-readers

  frostedoyster

  committed
  906d01a

Commits on Nov 4, 2024

• Merge branch 'adapt-models' into nanopet

  frostedoyster

  committed
  d850528

• FIx a few issues

  frostedoyster

  committed
  5d6ccdb

Commits on Nov 5, 2024

• Add dataset information overview to the dev docs

  frostedoyster

  committed
  f881951

• Fix docs

  frostedoyster

  committed
  de9a28e

• Merge branch 'main' into targetinfo-tensormap

  frostedoyster

  authored
  4f89649

• Merge branch 'targetinfo-tensormap' into generic-readers

  frostedoyster

  authored
  a9773f4

Commits on Nov 6, 2024

• Fix export issue

  frostedoyster

  committed
  5cc0806

Commits on Nov 7, 2024

• Small fixes

  frostedoyster

  committed
  775be90

• Better LR decreases

  frostedoyster

  committed
  940bd3c

Commits on Nov 10, 2024

• Merge branch 'main' into generic-readers

  frostedoyster

  committed
  00f289e

• Fix stuff

  frostedoyster

  committed
  758b9c5

• Fix more stuff

  frostedoyster

  committed
  6d99827

• Fix even more stuff

  frostedoyster

  committed
  012f141

• Revert changes to options file

  frostedoyster

  committed
  4146954

• Fix tests

  frostedoyster

  committed
  e93ac4a

• Add warning when learning of forces, stress, virial not as gradients of energy

  frostedoyster

  committed
  e86192d

Commits on Nov 11, 2024

• Update developer docs

  frostedoyster

  committed
  a1c2146

• Add user docs for generic targets

  frostedoyster

  committed
  b8647f2

• Overall and ASE reader tests

  frostedoyster

  committed
  00434c6

• Move tests

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  committed
  b743030

• Metatensor reader tests

  frostedoyster

  committed
  b815435

• One more test

  frostedoyster

  committed
  21d6098

• Eliminate useless checks that are already performed by the DictConfig validation

  frostedoyster

  committed
  f3843d9

• Test error with ASE and multiple spherical irreps

  frostedoyster

  committed
  fd4a858

• One more test

  frostedoyster

  committed
  fb4a24d

• Fix bug

  frostedoyster

  committed
  239428d

• Test more errors

  frostedoyster

  committed
  15093de

• Allow SOAP-BPNN to fit Cartesian vectors

  frostedoyster

  committed
  2a52859

Commits on Nov 12, 2024

• Fix composition test

  frostedoyster

  committed
  13da2b8

• Add checks and SOAP-BPNN vector test

  frostedoyster

  committed
  078fbd6

• Bug fix in schema

  frostedoyster

  committed
  77f275b

• Merge branch 'generic-readers' into adapt-models

  frostedoyster

  committed
  af5c126

• Add vector output training test

  frostedoyster

  committed
  0370921

• Fix regression tests

  frostedoyster

  committed
  76b941f

• Check that ZBL gets correct targets

  frostedoyster

  committed
  13e7769

• Docs

  frostedoyster

  committed
  da544ff

• Fix bug

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  committed
  0e6c46f

• Fix bug

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  committed
  3ff9370

• Extract function to add outputs for SOAP-BPNN

  frostedoyster

  committed
  737c895

• Fix some small issues

  frostedoyster

  committed
  998b7ed

• Merge branch 'main' into nanopet

  frostedoyster

  committed
  5da6e75

• Merge branch 'adapt-models' into nanopet

  frostedoyster

  committed
  4e1c38a

• Fix leftover merge issues

  frostedoyster

  committed
  04159f2

Commits on Nov 13, 2024

• Add tests

  frostedoyster

  committed
  dd23a63

• Fix tests/resources folder

  frostedoyster

  committed
  853ccf0

• Merge branch 'main' into generic-readers

  frostedoyster

  authored
  a777fcb

• Merge branch 'generic-readers' into adapt-models

  frostedoyster

  authored
  27e6104

• Remove commented torch hack

  frostedoyster

  committed
  3be99cc

• Merge branch 'adapt-models' into nanopet

  frostedoyster

  authored
  89bddcc

• Undo spurious changes

  frostedoyster

  committed
  160124f

• Codeowners, tox, GH workflows

  frostedoyster

  committed
  79e8b30

• Add correct values for regression tests

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  committed
  8712d27

• Add documentation

  frostedoyster

  committed
  afb9059

• Regression test

  frostedoyster

  committed
  e665c7a

• Clean up

  frostedoyster

  committed
  aeff14f

• Fix restart issue

  frostedoyster

  committed
  4aa2a1c

• Fix test

  frostedoyster

  committed
  5cc35c0

• Fix accidental deletion of test

  frostedoyster

  committed
  d0be159

Commits on Nov 18, 2024

• Apply suggestions from code review

  Show description for a325942
  

  frostedoyster

  and

  Luthaf

  authored
  a325942

• Fix assert

  frostedoyster

  committed
  a69dfa7

• Infer quantity in get_energy_target_info

  frostedoyster

  committed
  025048d

• Allow arbitrary properties with metatensor reader

  frostedoyster

  committed
  03c6df3

• Fix tests

  frostedoyster

  committed
  b6f5cd5

• Merge branch 'main' into generic-readers

  frostedoyster

  authored
  7b4ae53

• Fix tests

  frostedoyster

  committed
  a5416be

Commits on Nov 19, 2024

• Update docs/src/advanced-concepts/preparing-generic-targets.rst

  Show description for a5a102c
  

  frostedoyster

  and

  PicoCentauri

  authored
  a5a102c

• Suggestions from review

  frostedoyster

  committed
  155aac5

• Remove private functions from docs

  frostedoyster

  committed
  6fcc7f4

• Change metatensor target format to a single TensorMap

  frostedoyster

  committed
  405c2cf

Commits on Nov 20, 2024

• Merge branch 'generic-readers' into adapt-models

  frostedoyster

  committed
  0c207fc

• Correctly inherit properties from targets in SOAP-BPNN

  frostedoyster

  committed
  e158719

• Merge branch 'adapt-models' into nanopet

  frostedoyster

  committed
  7d3bc7d

• Correctly inherit properties from targets in SOAP-BPNN

  frostedoyster

  committed
  2a590b0

• Fix LLPR test

  frostedoyster

  committed
  ab1446a

• Fix regressiont tests

  frostedoyster

  committed
  a15ae29

• Fix regression tests

  frostedoyster

  committed
  364bd9b

• Merge branch 'adapt-models' into nanopet

  frostedoyster

  committed
  dff9612

• Add head types to SOAP-BPNN and nanoPET

  frostedoyster

  committed
  7c73db6

• Update for features and LLPR module

  frostedoyster

  committed
  d28583e

• Update old tests

  frostedoyster

  committed
  8296733

• Docs and new tests

  frostedoyster

  committed
  3a66aa9

Commits on Nov 21, 2024

• Merge branch 'main' into adapt-models

  frostedoyster

  committed
  f598aab

• Fix docs

  frostedoyster

  committed
  23a99fc

• Make composition restart-proof (continue, fine-tune, transfer learning)

  frostedoyster

  committed
  d35fd1b

• Add scale to logger

  frostedoyster

  committed
  7754e6d

• Turn old warning into error

  frostedoyster

  committed
  59e3363

Commits on Nov 22, 2024

• Merge branch 'adapt-models' into nanopet

  frostedoyster

  authored
  e6993e4

• Scaler class

  frostedoyster

  committed
  d4c59b6

• Add to documentation

  frostedoyster

  committed
  7d2c940

• num_properties -> num_subtargets

  frostedoyster

  committed
  d46ca0f

• Merge branch 'nanopet' into heads-and-utils

  frostedoyster

  committed
  b137a4a

• Merge branch 'heads-and-utils' into scaler

  frostedoyster

  committed
  5dbc9ed

• Tests

  frostedoyster

  committed
  40ef3ad

Commits on Nov 23, 2024

• Fix distributed

  frostedoyster

  committed
  09bc09b

Commits on Dec 6, 2024

• Merge branch 'heads-and-utils' into scaler

  frostedoyster

  committed
  eb200b5

Commits on Dec 12, 2024

• Merge branch 'main' into scaler

  frostedoyster

  committed
  0d91421

Commits on Dec 13, 2024

• Fix stuff

  frostedoyster

  committed
  2f8ed7e

• Remove alchemical model

  frostedoyster

  committed
  47b3425

Commits on Dec 17, 2024

• Merge branch 'main' into remove-alchemical

  frostedoyster

  committed
  03d42fd