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Use MP VASP input sets directly without copying them in quacc #1311

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Andrew-S-Rosen opened this issue Dec 7, 2023 · 0 comments · Fixed by #1649
Closed

Use MP VASP input sets directly without copying them in quacc #1311

Andrew-S-Rosen opened this issue Dec 7, 2023 · 0 comments · Fixed by #1649
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housekeeping Things to tidy up that are otherwise kind of boring VASP

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Andrew-S-Rosen commented Dec 7, 2023 •
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What new feature would you like to see?

This will ensure 1:1 compatibility and reduce the need to maintain them in presets. See materialsproject/pymatgen#3484
@Andrew-S-Rosen Andrew-S-Rosen added the housekeeping Things to tidy up that are otherwise kind of boring label Dec 7, 2023
@Andrew-S-Rosen Andrew-S-Rosen self-assigned this Dec 7, 2023
@Andrew-S-Rosen Andrew-S-Rosen removed their assignment Dec 14, 2023
@Andrew-S-Rosen Andrew-S-Rosen mentioned this issue Feb 1, 2024
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@Andrew-S-Rosen Andrew-S-Rosen self-assigned this Feb 1, 2024
Andrew-S-Rosen added a commit that referenced this issue Feb 17, 2024
@Andrew-S-Rosen @deepsource-autofix
Support Pymatgen-style VASP input sets (#1649)
5bbad24 
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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Support Pymatgen-style VASP input sets Quantum-Accelerators/quacc
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