non_scf_job for vasp calculations (#1840)

## Summary of Changes

\>> It aims to implement the non-SCF job for VASP. Closes
#1774 <<

### Checklist

- [x] I have read the ["Guidelines"
section](https://quantum-accelerators.github.io/quacc/dev/contributing.html#guidelines)
of the contributing guide. Don't lie! 😉
- - [x] Use NumPy-style docstrings.
- - [x] Address any relevant issues raised by the GitHub Actions test
suite.
- - [x] All Python code should be formatted with
[ruff](https://github.com/astral-sh/ruff) (ruff format . --fix).
- [x] My PR is on a custom branch and is _not_ named `main`.
- [x] I have added relevant, comprehensive [unit
tests](https://quantum-accelerators.github.io/quacc/dev/contributing.html#unit-tests).

### Notes

- Your PR will likely not be merged without proper and thorough tests.
- If you are an external contributor, you will see a comment from
[@buildbot-princeton](https://github.com/buildbot-princeton). This is
solely for the maintainers.
- When your code is ready for review, ping one of the [active
maintainers](https://quantum-accelerators.github.io/quacc/about/contributors.html#active-maintainers).

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Andrew Rosen <[email protected]>

docs/about/contributors.md

@@ -25,6 +25,7 @@ Additional contributions were made by the individuals listed [here](https://gith
 - [@tomdemeyere](https://github.com/tomdemeyere): Custom Espresso calculator, Espresso recipes.
 - [@ViktoriiaBaib](https://github.com/ViktoriiaBaib): Initial testing of quacc.
 - [@zulissimeta](https://github.com/zulissimeta): Dask support
+- [@yw-fang](https://github.com/yw-fang): VASP Non-SCF recipe
 
 ## Inspiration
 

docs/user/recipes/recipes_list.md

@@ -242,6 +242,7 @@ The list of available quacc recipes is shown below. The "Req'd Extras" column sp
 | VASP Static                     | `#!Python @job`  | [quacc.recipes.vasp.core.static_job][]          |              |
 | VASP Relax                      | `#!Python @job`  | [quacc.recipes.vasp.core.relax_job][]           |              |
 | VASP Double Relax               | `#!Python @flow` | [quacc.recipes.vasp.core.double_relax_flow][]   |              |
+| VASP Non-SCF                    | `#!Python @job`  | [quacc.recipes.vasp.core.non_scf_job][]         |              |
 | VASP Slab Static                | `#!Python @job`  | [quacc.recipes.vasp.slabs.static_job][]         |              |
 | VASP Slab Relax                 | `#!Python @job`  | [quacc.recipes.vasp.slabs.relax_job][]          |              |
 | VASP Bulk to Slabs              | `#!Python @flow` | [quacc.recipes.vasp.slabs.bulk_to_slabs_flow][] |              |

src/quacc/recipes/vasp/core.py

@@ -2,7 +2,12 @@
 
 from __future__ import annotations
 
-from typing import TYPE_CHECKING
+from pathlib import Path
+from typing import TYPE_CHECKING, Literal
+
+import numpy as np
+from monty.os.path import zpath
+from pymatgen.io.vasp import Vasprun
 
 from quacc import flow, job
 from quacc.recipes.vasp._base import base_fn
@@ -52,7 +57,7 @@ def static_job(
         "lcharg": True,
         "lreal": False,
         "lwave": True,
-        "nedos": 5001,
+        "nedos": 3001,
         "nsw": 0,
     }
     return base_fn(
@@ -173,3 +178,99 @@ def double_relax_flow(
     )
 
     return {"relax1": summary1, "relax2": summary2}
+
+
+@job
+def non_scf_job(
+    atoms: Atoms,
+    prev_dir: SourceDirectory,
+    preset: str | None = "BulkSet",
+    nbands_factor: float = 1.2,
+    kpts_mode: Literal["uniform", "line"] = "uniform",
+    uniform_kppvol: float = 100,
+    line_kpt_density: float = 20,
+    calculate_optics: bool = False,
+    **calc_kwargs,
+) -> VaspSchema:
+    """
+    Carry out a non-self-consistent field (NSCF) calculation.
+
+    Parameters
+    ----------
+    atoms
+        Atoms object.
+    prev_dir
+        Directory of the prior job. Must contain a CHGCAR and vasprun.xml file.
+    preset
+        Preset to use from `quacc.calculators.vasp.presets`.
+    nbands_factor
+        A multiplicative factor used to adjust NBANDS when vasprun.xml(.gz) exists in
+        prev_dir
+    kpts_mode
+        Type of k-points mode. Options are "uniform" or "line".
+    uniform_kppvol
+        The k-point per volume density for the uniform k-point mode.
+    line_kpt_density
+        The k-point density for the line k-point mode.
+    calculate_optics
+        Whether to calculate optical properties.
+    **calc_kwargs
+        Custom kwargs for the Vasp calculator. Set a value to
+        `None` to remove a pre-existing key entirely. For a list of available
+        keys, refer to [quacc.calculators.vasp.vasp.Vasp][].
+
+    Returns
+    -------
+    VaspSchema
+        Dictionary of results from [quacc.schemas.vasp.vasp_summarize_run][].
+        See the type-hint for the data structure.
+    """
+
+    calc_defaults = {
+        "icharg": 11,
+        "isym": 0,
+        "kspacing": None,
+        "lcharg": False,
+        "lorbit": 11,
+        "lwave": False,
+        "nsw": 0,
+    }
+
+    vasprun_path = zpath(Path(prev_dir, "vasprun.xml"))
+    vasprun = Vasprun(vasprun_path)
+
+    prior_nbands = vasprun.parameters["NBANDS"]
+    calc_defaults["nbands"] = int(np.ceil(prior_nbands * nbands_factor))
+
+    if kpts_mode == "uniform":
+        calc_defaults.update(
+            {
+                "ismear": -5,
+                "isym": 2,
+                "pmg_kpts": {"kppvol": uniform_kppvol},
+                "nedos": 6001,
+            }
+        )
+    elif kpts_mode == "line":
+        is_metal = vasprun.get_band_structure().is_metal()
+        calc_defaults.update(
+            {
+                "ismear": 1 if is_metal else 0,
+                "pmg_kpts": {"line_density": line_kpt_density},
+                "sigma": 0.2 if is_metal else 0.01,
+            }
+        )
+    else:
+        raise ValueError("Supported kpoint modes are 'uniform' and 'line' at present")
+
+    if calculate_optics:
+        calc_defaults.update({"cshift": 1e-5, "loptics": True, "lreal": False})
+
+    return base_fn(
+        atoms,
+        preset=preset,
+        calc_defaults=calc_defaults,
+        calc_swaps=calc_kwargs,
+        additional_fields={"name": "VASP Non-SCF"},
+        copy_files={prev_dir: ["CHGCAR*", "WAVECAR*"]},
+    )

tests/core/recipes/vasp_recipes/mocked/test_vasp_recipes.py

@@ -1,8 +1,17 @@
+from pathlib import Path
+from shutil import copy
+
+import numpy as np
 import pytest
 from ase.build import bulk, molecule
 
 from quacc import SETTINGS
-from quacc.recipes.vasp.core import double_relax_flow, relax_job, static_job
+from quacc.recipes.vasp.core import (
+    double_relax_flow,
+    non_scf_job,
+    relax_job,
+    static_job,
+)
 from quacc.recipes.vasp.mp import (
     mp_gga_relax_flow,
     mp_gga_relax_job,
@@ -13,12 +22,16 @@
     mp_metagga_static_job,
 )
 from quacc.recipes.vasp.qmof import qmof_relax_job
-from quacc.recipes.vasp.slabs import bulk_to_slabs_flow, slab_to_ads_flow
+from quacc.recipes.vasp.slabs import bulk_to_slabs_flow
 from quacc.recipes.vasp.slabs import relax_job as slab_relax_job
+from quacc.recipes.vasp.slabs import slab_to_ads_flow
 from quacc.recipes.vasp.slabs import static_job as slab_static_job
 
 DEFAULT_SETTINGS = SETTINGS.model_copy()
 
+FILE_DIR = Path(__file__).parent
+MOCKED_DIR = FILE_DIR / "mocked_vasp_run"
+
 
 def test_static_job(tmp_path, monkeypatch):
     monkeypatch.chdir(tmp_path)
@@ -148,6 +161,100 @@ def test_doublerelax_flow(tmp_path, monkeypatch):
     assert double_relax_flow(atoms, relax1_kwargs={"kpts": [1, 1, 1]})
 
 
+def test_non_scf_job1(tmp_path, monkeypatch):
+    monkeypatch.chdir(tmp_path)
+    copy(MOCKED_DIR / "vasprun.xml.gz", tmp_path / "vasprun.xml.gz")
+
+    atoms = bulk("Al")
+
+    output = non_scf_job(atoms, tmp_path)
+
+    assert "nsites" in output
+    assert "parameters" in output
+    assert "results" in output
+
+    assert output["parameters"]["lorbit"] == 11
+    assert output["parameters"]["lwave"] is False
+    assert output["parameters"]["lcharg"] is False
+    assert output["parameters"]["nsw"] == 0
+    assert output["parameters"]["isym"] == 2
+    assert output["parameters"]["icharg"] == 11
+    assert output["parameters"].get("kspacing") is None
+    assert output["parameters"]["nedos"] == 6001
+    assert output["parameters"]["kpts"] == [11, 11, 11]
+    assert output["parameters"]["ismear"] == -5
+    assert output["parameters"]["nbands"] == 99
+
+
+def test_non_scf_job2(tmp_path, monkeypatch, caplog):
+    monkeypatch.chdir(tmp_path)
+    copy(MOCKED_DIR / "vasprun.xml.gz", tmp_path / "vasprun.xml.gz")
+
+    atoms = bulk("Al")
+
+    output = non_scf_job(
+        atoms, tmp_path, preset="BulkSet", nbands_factor=1, calculate_optics=True
+    )
+
+    assert "nsites" in output
+    assert "parameters" in output
+    assert "results" in output
+
+    assert output["parameters"]["loptics"] is True
+    assert output["parameters"]["lreal"] is False
+    assert output["parameters"]["cshift"] == 1e-5
+    assert output["parameters"]["nbands"] == 82
+    assert output["parameters"]["ismear"] == -5
+    assert output["parameters"]["lorbit"] == 11
+    assert output["parameters"]["lwave"] is False
+    assert output["parameters"]["lcharg"] is False
+    assert output["parameters"]["nsw"] == 0
+    assert output["parameters"]["isym"] == 2
+    assert output["parameters"]["icharg"] == 11
+    assert output["parameters"].get("kspacing") is None
+
+
+@pytest.mark.parametrize("_is_metal", [True, False])
+def test_non_scf_job3(tmp_path, monkeypatch, _is_metal):
+    monkeypatch.chdir(tmp_path)
+
+    class DummyBandStructure:
+        def __init__(self):
+            pass
+
+        @staticmethod
+        def is_metal():
+            return _is_metal
+
+    monkeypatch.setattr(
+        "pymatgen.io.vasp.Vasprun.get_band_structure", DummyBandStructure
+    )
+    copy(MOCKED_DIR / "vasprun.xml.gz", tmp_path / "vasprun.xml.gz")
+
+    atoms = bulk("Al")
+
+    output = non_scf_job(atoms, tmp_path, preset="BulkSet", kpts_mode="line")
+    assert np.shape(output["parameters"]["kpts"]) == (250, 3)
+    if _is_metal:
+        assert output["parameters"]["sigma"] == 0.2
+        assert output["parameters"]["ismear"] == 1
+    else:
+        assert output["parameters"]["sigma"] == 0.01
+        assert output["parameters"]["ismear"] == 0
+
+
+def test_non_scf_job4(tmp_path, monkeypatch):
+    monkeypatch.chdir(tmp_path)
+
+    copy(MOCKED_DIR / "vasprun.xml.gz", tmp_path / "vasprun.xml.gz")
+    atoms = bulk("Al")
+
+    with pytest.raises(
+        ValueError, match="Supported kpoint modes are 'uniform' and 'line' at present"
+    ):
+        non_scf_job(atoms, tmp_path, kpts_mode="dummy")
+
+
 def test_slab_static_job(tmp_path, monkeypatch):
     monkeypatch.chdir(tmp_path)