Code

Refactor data module#674

Code

Open

ilyes319 wants to merge 36 commits intodevelopACEsuit/mace:developfrom refactor_dataACEsuit/mace:refactor_dataCopy head branch name to clipboard

+910-356

Commits

Commits on Sep 2, 2024

• WIP keyspec implementation

  WillBaldwin0

  committed
  d641a4b

  Copy full SHA for d641a4b

• WIP2

  WillBaldwin0

  committed
  d61f917

  Copy full SHA for d61f917

• Merge branch 'multihead-merge' into refactor-data

  WillBaldwin0

  committed
  f8a3c51

  Copy full SHA for f8a3c51

• Merge branch 'develop' into refactor-data

  WillBaldwin0

  committed
  cefb4f7

  Copy full SHA for cefb4f7

• WIP3

  WillBaldwin0

  committed
  a7cead1

  Copy full SHA for a7cead1

• Merge branch 'develop' into refactor-data

  WillBaldwin0

  committed
  79bd1df

  Copy full SHA for 79bd1df

• fixed some tests

  WillBaldwin0

  committed
  818bcc8

  Copy full SHA for 818bcc8

• Merge branch 'develop' into refactor-data

  WillBaldwin0

  committed
  bfae06a

  Copy full SHA for bfae06a

• new interface passing old tests

  WillBaldwin0

  committed
  b52d20b

  Copy full SHA for b52d20b

• linting and fixed preprocess data

  WillBaldwin0

  committed
  a742297

  Copy full SHA for a742297

• more linting

  WillBaldwin0

  committed
  ddfb31d

  Copy full SHA for ddfb31d

Commits on Sep 3, 2024

• Update unittest.yaml

  Show description for 4253216
  WillBaldwin0

  authored
  4253216

  Copy full SHA for 4253216

• fix key overwriting and unittests

  WillBaldwin0

  committed
  8803c48

  Copy full SHA for 8803c48

• small bug in settings REF_forces

  WillBaldwin0

  committed
  6e31995

  Copy full SHA for 6e31995

Commits on Sep 4, 2024

• remove head key and some minor fixes

  WillBaldwin0

  committed
  dfefca0

  Copy full SHA for dfefca0

Commits on Sep 5, 2024

• default to Default for heads

  WillBaldwin0

  committed
  2e4d524

  Copy full SHA for 2e4d524

• Merge branch 'develop' into refactor-data

  WillBaldwin0

  committed
  7d5c70d

  Copy full SHA for 7d5c70d

Commits on Sep 6, 2024

• added new test and fix calculator

  WillBaldwin0

  committed
  1390a0b

  Copy full SHA for 1390a0b

• fix tests seed

  WillBaldwin0

  committed
  339231e

  Copy full SHA for 339231e

Commits on Sep 9, 2024

• fix average e0s method

  WillBaldwin0

  committed
  70341b1

  Copy full SHA for 70341b1

• added missing charges and dipoles weights

  WillBaldwin0

  committed
  92d39eb

  Copy full SHA for 92d39eb

• linting

  WillBaldwin0

  committed
  e9e2779

  Copy full SHA for e9e2779

• moved keyspec construction into run_train

  WillBaldwin0

  committed
  c0b65e2

  Copy full SHA for c0b65e2

Commits on Sep 18, 2024

• pass copies to neighborhood

  WillBaldwin0

  committed
  3b0c34f

  Copy full SHA for 3b0c34f

Commits on Oct 22, 2024

• convience function for logging dataset stats

  

  W.J. Baldwin

  committed
  b78d1ec

  Copy full SHA for b78d1ec

• formatting

  

  W.J. Baldwin

  committed
  eed2a41

  Copy full SHA for eed2a41

Commits on Oct 24, 2024

• fix type hint

  RokasEl

  committed
  b6bf6c0

  Copy full SHA for b6bf6c0

Commits on Oct 29, 2024

• minor fixes from review

  

  W.J. Baldwin

  committed
  5b44fce

  Copy full SHA for 5b44fce

• Merge branch 'develop' into refactor-data

  WillBaldwin0

  authored
  503e410

  Copy full SHA for 503e410

• fixes for new tests and linting

  

  W.J. Baldwin

  committed
  c00410c

  Copy full SHA for c00410c

• head key in preprocessor

  

  W.J. Baldwin

  committed
  908acd1

  Copy full SHA for 908acd1

• formatting

  

  W.J. Baldwin

  committed
  808f794

  Copy full SHA for 808f794

• Merge branch 'develop' into refactor-data

  WillBaldwin0

  committed
  8d9f6cb

  Copy full SHA for 8d9f6cb

• new calculator syntax in test_run_train

  WillBaldwin0

  committed
  7a19ed6

  Copy full SHA for 7a19ed6

Commits on Nov 6, 2024

• Merge branch 'develop' into refactor-data

  ilyes319

  authored
  b8ef3ab

  Copy full SHA for b8ef3ab

• Merge pull request #663 from WillBaldwin0/refactor-data

  Show description for 8579c26
  ilyes319

  authored
  8579c26

  Copy full SHA for 8579c26