Aaron Kaplan
Aaron Kaplan
## 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...
## 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...
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...
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...
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...
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...
Restored the `get_stability` functionality of the legacy API, per [#676](https://github.com/materialsproject/api/issues/676). Since this functionality in the legacy API is no longer working, I re-engineered its functionality from [the pymatgen test](https://github.com/materialsproject/pymatgen/blob/37e76f98bf3160bf662fb10106e56cd0c389f689/tests/ext/test_matproj.py#L316) on...
Adding NEB workflows and schemas for VASP / ASE / MLFF. This hopefully brings atomate2 to full parity with the feature set of atomate @hmlli is leading the port of...
Small change in the electrode insertion workflow to avoid needing large object storage: Currently there's a `get_charge_density_job` function which does not point its output to e.g. GridFS. That causes problems...