Modify MP workflow to match that in atomate2 (#1033)

Question to answer: Is ISMEAR = 0 or 2 in the pre-relax step? It could
be 0 because of the input set but 0 because default bandgap is 2 if not
known?

---------

Co-authored-by: deepsource-autofix[bot] <62050782+deepsource-autofix[bot]@users.noreply.github.com>

src/quacc/calculators/presets/vasp/BulkSet.yaml

@@ -1,8 +1,7 @@
-# Last modified: 09-01-2023
+# Last modified: 10-07-2023
 inputs:
   algo: fast
   auto_kpts:
-    kppa: 1000
     kppvol: 100
   ediff: 1.0e-5
   efermi: midgap

src/quacc/calculators/presets/vasp/MPScanSet.yaml

@@ -1,7 +1,7 @@
 # Default VASP settings for calculations in the Materials Project
 # using the r2SCAN functional.
 # Caution: The pseudopotentials should be used with the .54 PAW PBE set
-# Source: https://github.com/materialsproject/pymatgen/blob/master/pymatgen/io/vasp/MPSCANRelaxSet.yaml
+# Source: https://github.com/materialsproject/atomate2/blob/main/src/atomate2/vasp/sets/BaseMPR2SCANRelaxSet.yaml
 # Last modified: 08-07-2023
 inputs:
   algo: all

src/quacc/calculators/presets/vasp/magmoms_MP.yaml

@@ -1,5 +1,5 @@
 # Magmoms used in the Materials Project
-# Source: https://github.com/materialsproject/pymatgen/blob/master/pymatgen/io/vasp/VASPIncarBase.yaml
+# Source: https://github.com/materialsproject/atomate2/blob/main/src/atomate2/vasp/sets/BaseMPR2SCANRelaxSet.yaml
 # Last modified: 08-01-2023
 inputs:
   elemental_magmoms:

src/quacc/calculators/presets/vasp/setups_pbe54_MP.yaml

@@ -1,6 +1,6 @@
 # Materials Project pseudopotentials (r2SCAN workflow)
 # Note: These are specifically the .54 PAW PBE potentials
-# Source: https://github.com/materialsproject/pymatgen/blob/master/pymatgen/io/vasp/MPSCANRelaxSet.yaml
+# Source: https://github.com/materialsproject/atomate2/blob/main/src/atomate2/vasp/sets/BaseMPR2SCANRelaxSet.yaml
 # Last modified: 08-01-2023
 inputs:
   setups:

src/quacc/recipes/vasp/mp.py

@@ -35,6 +35,7 @@ class MPRelaxFlowSchema(VaspSchema):
 def mp_prerelax_job(
     atoms: Atoms | dict,
     preset: str | None = "MPScanSet",
+    bandgap: float = None,
     calc_swaps: dict | None = None,
     copy_files: list[str] | None = None,
 ) -> VaspSchema:
@@ -47,7 +48,7 @@ def mp_prerelax_job(
         Calculator Defaults:
 
         ```python
-        {"ediffg": -0.05, "xc": "pbesol"}
+        {"ediffg": -0.05, "xc": "pbesol", "lwave": True, "lcharg": True} | _get_bandgap_swaps(bandgap)
         ```
 
     Parameters
@@ -57,6 +58,8 @@ def mp_prerelax_job(
         the value
     preset
         Preset to use from `quacc.calculators.presets.vasp`.
+    bandgap
+        Estimate for the bandgap in eV.
     calc_swaps
         Dictionary of custom kwargs for the calculator. Set a value to `None` to remove
         a pre-existing key entirely. Set a value to `None` to remove a pre-existing key entirely.
@@ -69,7 +72,13 @@ def mp_prerelax_job(
         Dictionary of results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
 
-    defaults = {"ediffg": -0.05, "xc": "pbesol"}
+    defaults = {
+        "ediffg": -0.05,
+        "xc": "pbesol",
+        "lwave": True,
+        "lcharg": True,
+    } | _get_bandgap_swaps(bandgap)
+
     return _base_job(
         atoms,
         preset=preset,
@@ -84,6 +93,7 @@ def mp_prerelax_job(
 def mp_relax_job(
     atoms: Atoms | dict,
     preset: str | None = "MPScanSet",
+    bandgap: float = None,
     calc_swaps: dict | None = None,
     copy_files: list[str] | None = None,
 ) -> VaspSchema:
@@ -96,7 +106,7 @@ def mp_relax_job(
         Calculator Defaults:
 
         ```python
-        {}
+        {"lcharg": True, "lwave": True} | _get_bandgap_swaps(bandgap)
         ```
 
     Parameters
@@ -106,6 +116,8 @@ def mp_relax_job(
         the value
     preset
         Preset to use from `quacc.calculators.presets.vasp`.
+    bandgap
+        Estimate for the bandgap in eV.
     calc_swaps
         Dictionary of custom kwargs for the calculator. Set a value to `None` to remove
         a pre-existing key entirely. Set a value to `None` to remove a pre-existing key entirely.
@@ -118,10 +130,11 @@ def mp_relax_job(
         Dictionary of results from [quacc.schemas.vasp.vasp_summarize_run][]
     """
 
+    defaults = {"lcharg": True, "lwave": True} | _get_bandgap_swaps(bandgap)
     return _base_job(
         atoms,
         preset=preset,
-        defaults={},
+        defaults=defaults,
         calc_swaps=calc_swaps,
         additional_fields={"name": "MP Relax"},
         copy_files=copy_files,
@@ -161,23 +174,44 @@ def mp_relax_flow(
     # Run the prerelax
     prerelax_results = mp_prerelax_job(atoms, **prerelax_job_kwargs)
 
-    # Update KSPACING arguments
-    bandgap = prerelax_results["output"].get("bandgap", 0)
-    if bandgap < 1e-4:
-        kspacing_swaps = {"kspacing": 0.22, "sigma": 0.2, "ismear": 2}
-    else:
-        rmin = 25.22 - 2.87 * bandgap
-        kspacing = 2 * np.pi * 1.0265 / (rmin - 1.0183)
-        kspacing_swaps = {"kspacing": min(kspacing, 0.44), "ismear": 0, "sigma": 0.05}
-
-    relax_job_kwargs["calc_swaps"] = kspacing_swaps | relax_job_kwargs.get(
-        "calc_swaps", {}
-    )
-
     # Run the relax
     relax_results = mp_relax_job(
-        prerelax_results, copy_files=["WAVECAR"], **relax_job_kwargs
+        prerelax_results,
+        bandgap=prerelax_results["output"]["bandgap"],
+        copy_files=["CHGCAR", "WAVECAR"],
+        **relax_job_kwargs,
     )
     relax_results["prerelax"] = prerelax_results
 
     return relax_results
+
+
+def _get_bandgap_swaps(bandgap: float | None = None) -> dict:
+    """
+    Get bandgap-related swaps.
+
+    Paramters
+    ---------
+    bandgap
+        The bandgap, in units of eV.
+
+    Returns
+    -------
+    dict
+        Dictionary of swaps.
+    """
+
+    if bandgap is None:
+        smearing_swaps = {"kspacing": 0.22, "ismear": 0, "sigma": 0.05}
+    elif bandgap <= 1e-4:
+        smearing_swaps = {"kspacing": 0.22, "ismear": 2, "sigma": 0.2}
+    else:
+        rmin = max(1.5, 25.22 - 2.87 * bandgap)
+        kspacing = 2 * np.pi * 1.0265 / (rmin - 1.0183)
+        smearing_swaps = {
+            "kspacing": min(kspacing, 0.44),
+            "ismear": 0,
+            "sigma": 0.05,
+        }
+
+    return smearing_swaps

tests/recipes/vasp_recipes/test_vasp_recipes.py

@@ -53,6 +53,33 @@ def test_static_job(tmpdir):
     assert "efermi" not in output["parameters"]
 
 
+def test_static_job_force_copilot(tmpdir):
+    from quacc import SETTINGS
+    from quacc.recipes.vasp.core import static_job
+
+    tmpdir.chdir()
+
+    atoms = bulk("Cu") * (2, 2, 2)
+
+    SETTINGS.VASP_FORCE_COPILOT = True
+    output = static_job(
+        atoms,
+        calc_swaps={
+            "ivdw": 13,
+            "lasph": False,
+            "prec": None,
+            "lwave": None,
+            "efermi": None,
+        },
+    )
+    assert output["parameters"]["ivdw"] == 13
+    assert output["parameters"]["lasph"] is False
+    assert "prec" not in output["parameters"]
+    assert "lwave" not in output["parameters"]
+    assert output["parameters"]["efermi"] == "midgap"
+    SETTINGS.VASP_FORCE_COPILOT = False
+
+
 def test_relax_job(tmpdir):
     from quacc.recipes.vasp.core import relax_job
 
@@ -363,8 +390,8 @@ def test_qmof(tmpdir):
     output = qmof_relax_job(atoms)
 
 
-def test_mp(tmpdir):
-    from quacc.recipes.vasp.mp import mp_prerelax_job, mp_relax_flow, mp_relax_job
+def test_mp_prerelax_job(tmpdir):
+    from quacc.recipes.vasp.mp import mp_prerelax_job
 
     tmpdir.chdir()
 
@@ -376,6 +403,32 @@ def test_mp(tmpdir):
     assert output["parameters"]["encut"] == 680
     assert output["parameters"]["kspacing"] == 0.22
     assert output["parameters"]["ismear"] == 0
+    assert output["parameters"]["sigma"] == 0.05
+
+    output = mp_prerelax_job(atoms, bandgap=0)
+    assert output["nsites"] == len(atoms)
+    assert output["parameters"]["xc"] == "pbesol"
+    assert output["parameters"]["ediffg"] == -0.05
+    assert output["parameters"]["encut"] == 680
+    assert output["parameters"]["kspacing"] == 0.22
+    assert output["parameters"]["ismear"] == 2
+    assert output["parameters"]["sigma"] == 0.2
+
+    output = mp_prerelax_job(atoms, bandgap=100)
+    assert output["nsites"] == len(atoms)
+    assert output["parameters"]["xc"] == "pbesol"
+    assert output["parameters"]["ediffg"] == -0.05
+    assert output["parameters"]["encut"] == 680
+    assert output["parameters"]["kspacing"] == 0.44
+    assert output["parameters"]["ismear"] == 0
+    assert output["parameters"]["sigma"] == 0.05
+
+
+def test_mp_relax_job(tmpdir):
+    tmpdir.chdir()
+    from quacc.recipes.vasp.mp import mp_relax_job
+
+    atoms = bulk("Cu")
 
     output = mp_relax_job(atoms)
     assert output["nsites"] == len(atoms)
@@ -384,17 +437,45 @@ def test_mp(tmpdir):
     assert output["parameters"]["encut"] == 680
     assert output["parameters"]["kspacing"] == 0.22
     assert output["parameters"]["ismear"] == 0
+    assert output["parameters"]["sigma"] == 0.05
+
+    output = mp_relax_job(atoms, bandgap=0)
+    assert output["nsites"] == len(atoms)
+    assert output["parameters"]["xc"] == "r2scan"
+    assert output["parameters"]["ediffg"] == -0.02
+    assert output["parameters"]["encut"] == 680
+    assert output["parameters"]["kspacing"] == 0.22
+    assert output["parameters"]["ismear"] == 2
+    assert output["parameters"]["sigma"] == 0.2
+
+    output = mp_relax_job(atoms, bandgap=100)
+    assert output["nsites"] == len(atoms)
+    assert output["parameters"]["xc"] == "r2scan"
+    assert output["parameters"]["ediffg"] == -0.02
+    assert output["parameters"]["encut"] == 680
+    assert output["parameters"]["kspacing"] == 0.44
+    assert output["parameters"]["ismear"] == 0
+    assert output["parameters"]["sigma"] == 0.05
+
+
+def test_mp_relax_flow(tmpdir):
+    from quacc.recipes.vasp.mp import mp_relax_flow
+
+    tmpdir.chdir()
+
+    atoms = bulk("Cu")
 
     output = mp_relax_flow(atoms)
     assert output["nsites"] == len(atoms)
     assert output["parameters"]["xc"] == "r2scan"
     assert output["parameters"]["ediffg"] == -0.02
     assert output["parameters"]["encut"] == 680
     assert output["parameters"]["ismear"] == 2
+    assert output["parameters"]["sigma"] == 0.2
     assert output["parameters"]["kspacing"] == 0.22
     assert output["prerelax"]["parameters"]["xc"] == "pbesol"
 
-    atoms = bulk("Fe")
+    atoms = bulk("C")
     output = mp_relax_flow(atoms)
     assert output["nsites"] == len(atoms)
     assert output["parameters"]["xc"] == "r2scan"
@@ -426,6 +507,6 @@ def test_vasp_version(tmpdir):
 
     atoms = bulk("Cu") * (2, 2, 2)
 
-    output = static_job(atoms, calc_swaps={"efermi": None})
-    assert "efermi" not in output["parameters"]
+    output = static_job(atoms, preset=None)
+    assert output["parameters"].get("efermi") is None
     SETTINGS.VASP_MIN_VERSION = DEFAULT_SETTINGS.VASP_MIN_VERSION