Code

ASE Calculator interface#215

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laserkelvin merged 27 commits intoIntelLabs:mainIntelLabs/matsciml:mainfrom laserkelvin:ase-calculatorlaserkelvin/matsciml:ase-calculatorCopy head branch name to clipboardMay 15, 2024

+524-436

Commits

Commits on May 14, 2024

• initial interface commit

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• feat: exposing calculator in namespace

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• refactor: removing deprecated arg from Calculator inheritance

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• docs: added inline comments for calculate

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• fix: correcting forces key to match what is expected by ase

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• fix: calling detach on forces

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• fix: calling detach on energy, just in case

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• test: added unit tests for ase calculator

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• refactor: making sure output heads are type cast correctly

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• test: removing dtype parametrization

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• docs: added descriptions of unit tests

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• refactor: adding execption handling for no results saved

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• refactor: type checking to make sure the right class is passed

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• feat: implemented constructor methods

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• docs: add docstring to explain pipeline

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Commits on May 15, 2024

• scripts: added example scripts for ase

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• refactor: allowing task to be multi task

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• refactor: catching multi task case

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• cleanup: removing unused relaxation modules from ocp

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• ci: adding pytest trigger for interfaces

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• ci: rename workflow for interface pytest

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• feat: adding stress and dipole extraction in calculator

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• feat: adding support for a conversion factor configuration

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• feat: adding conversion step to pipeline

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• feat: added scalar regression constructor method

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• docs: added docstring description of the calculator

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• refactor: putting checkpoint path check into reusable function

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