Aaron Kaplan

Add support for vaspout.h5, improvements to potcar handling

5

## Summary The vaspout.h5 file appears to be a replacement for / supplement to the vasprun.xml file, and has been available in certain VASP versions >= 6. This PR aims...

[WIP] TaskDoc refactor

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## Summary The main goal is removing atomate dependencies from emmet, and transitioning from using `emmet.core.vasp.task_valid.TaskDocumement` to `emmet.core.tasks.TaskDoc`. This will allow for eventual deprecation / aliasing of `TaskDocument` ## Completed:...

## Context The `LargeSigmaHandler` for VASP calculations tries to ensure that the energy contribution to the electronic free energy due to Fermi-level smearing ("smearing entropy") is not in excess of...

Specifying both GGA and METAGGA tags in VASP

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Introduce custodian handler to ensure that both GGA and METAGGA are not included in INCAR on VASP runs. See: [https://github.com/materialsproject/atomate2/issues/453](url) for more detailed information and examples Specifying both GGA and...

[WIP] Generalize forcefields for generic ASE calculator support

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This is a refactor to better support generic ASE calculators in atomate2. Major changes: - `schemas` / `utils` have been ported from the `forcefields` library to a separate `ase` library...

Remove atomate dependence from emmet-cli / charge density analysis improvements

1

Fully removes the atomate dependence from emmet-cli. `VaspDrone` has been replaced with `TaskDoc.from_directory`, and the `VaspCalcDb` has been replaced with a `TaskStore` object that repurposes only its core internals. Also...

[WIP] Add new MP input sets

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This PR adds new MP input sets that resulted from a benchmarking effort over the past year. For the benchmarks, refer to: - https://github.com/materialsproject/foundation/pull/26 - [Reference living document](https://drive.google.com/file/d/1fUUx0wrrtMRcSss5yv3NiQuC7J5IiEKL/view) Critical updates...