Code

Multitask ASE interface#224

Code

Merged

laserkelvin merged 19 commits intoIntelLabs:mainIntelLabs/matsciml:mainfrom laserkelvin:multitask-ase-interfacelaserkelvin/matsciml:multitask-ase-interfaceCopy head branch name to clipboardMay 28, 2024

+450-22

Commits

Commits on May 16, 2024

• feat: added a base method for extracting multitask results

  laserkelvin

  committed
  c965377

Commits on May 17, 2024

• refactor: setting signature for merge output function

  laserkelvin

  committed
  aed05b2

• refactor: returning per-key results

  laserkelvin

  committed
  0f3066d

• refactor: adding abstract run and __call__

  laserkelvin

  committed
  a0cb969

• feat: added merge method for averaging method

  laserkelvin

  committed
  907a403

• feat: added run call for averaging strategy

  laserkelvin

  committed
  d542fa3

• feat: defining __all__ in multitask strategies

  laserkelvin

  committed
  db53652

• refactor: adding multi task strategy interface in calculator

  laserkelvin

  committed
  8c0ed40

• refactor: adding multi task strategy application to calculate

  laserkelvin

  committed
  17aa627

• test: added unit tests for multi task aggregations

  Show description for c982773
  laserkelvin

  committed
  c982773

• test: added tests to check force output shape

  laserkelvin

  committed
  e5cdb8e

• refactor: added temporary step to ensure force key consistency

  laserkelvin

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  951c124

• refactor: making multitask output keys refer to task class names

  laserkelvin

  committed
  3bcc446

• test: updating test to make things work

  Show description for b0d161e
  laserkelvin

  committed
  b0d161e

Commits on May 24, 2024

• fix: correcting graph key retrieval from batch

  Show description for c7c25ff
  laserkelvin

  committed
  c7c25ff

• refactor: writing a dedicated method for multitask ase inference

  Show description for 4e87c5d
  laserkelvin

  committed
  4e87c5d

• fix: correcting graph get retrieval

  laserkelvin

  committed
  2f8894c

• fix: patches input grad toggling based on incoming batch

  Show description for 6e54dad
  laserkelvin

  committed
  6e54dad

Commits on May 28, 2024

• script: added pretrained example from multitask

  Show description for 22c5f36
  laserkelvin

  committed
  22c5f36