pmg update #1622
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pmg update #1622
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February 7, 2024 03:40
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Andrew-S-Rosen
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Feb 17, 2024
Closes #1311. This PR allows support for Pymatgen-formatted input sets in the `Vasp` calculator and, by extension, all VASP recipes. The `Vasp` calculator takes a new keyword argument `pmg_input_set: DictSet | None = None` that, if specified, would act in the same was a preset by providing a list of default parameters to use. Any class inheriting from [`pymatgen.io.vasp.sets.DictSet`](https://github.com/materialsproject/pymatgen/blob/main/pymatgen/io/vasp/sets.py) is usable. This also means we can use the MP-compatible, pymatgen input sets directly without having to try and duplicate them 1:1 in `quacc`, such as by doing `pmg_input_set = MPRelaxSet`. I also renamed `mp_relax_job` to `mp_metagga_relax_job` (and similar for the rest) to allow for a future addition of the GGA MP workflows. Requires: A new release of pymatgen to be minted (bumped in #1622). Example: ```python from ase.build import bulk from quacc.calculators.vasp import Vasp from pymatgen.io.vasp.sets import MPRelaxSet atoms = bulk("Fe") * (2, 1, 1) atoms[0].symbol = "O" calc = Vasp(atoms, pmg_input_set=MPRelaxSet) print(calc.parameters) ``` --------- Co-authored-by: deepsource-autofix[bot] <62050782+deepsource-autofix[bot]@users.noreply.github.com>
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TODO: also bump monty