Implement MP2024 recipes

CHANGELOG.md

@@ -89,7 +89,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 ### Added
 
 - Added a context handler, `quacc.settings.change_settings`, that can be used to modify global settings temporarily
-- Added `quacc.calculators.vasp.params.MPtoASEConverter` to convert between Pymatgen- and Atomate2-style input parameters to ASE-compatabile parameters
+- Added `quacc.calculators.vasp.params.MPtoASEParams` to convert between Pymatgen- and Atomate2-style input parameters to ASE-compatabile parameters
 
 ### Fixed
 

docs/dev/recipes/flows.md

@@ -12,7 +12,7 @@ A flow is a Python function decorated by `#!Python @flow` that contains a collec
 
 ### Production Example
 
-A simple, representative flow can be found in [quacc.recipes.vasp.mp.mp_metagga_relax_flow][].
+A simple, representative flow can be found in [quacc.recipes.vasp.mp.mp_relax_flow][].
 
 !!! Note
 

docs/user/recipes/recipes_list.md

@@ -243,23 +243,20 @@ The list of available quacc recipes is shown below. The "Req'd Extras" column sp
 
 <center>
 
-| Name                            | Decorator        | Documentation                                   | Req'd Extras |
-| ------------------------------- | ---------------- | ----------------------------------------------- | ------------ |
-| 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][] |              |
-| VASP Slab to Adsorbates         | `#!Python @flow` | [quacc.recipes.vasp.slabs.slab_to_ads_flow][]   |              |
-| VASP MP GGA Relax               | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_gga_relax_job][]      | `quacc[mp]`  |
-| VASP MP GGA Static              | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_gga_static_job][]     | `quacc[mp]`  |
-| VASP MP GGA Relax Workflow      | `#!Python @flow` | [quacc.recipes.vasp.mp.mp_gga_relax_flow][]     | `quacc[mp]`  |
-| VASP MP Meta-GGA Prerelax       | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_metagga_relax_job][]  | `quacc[mp]`  |
-| VASP MP Meta-GGA Relax          | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_metagga_relax_job][]  | `quacc[mp]`  |
-| VASP MP Meta-GGA Static         | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_metagga_static_job][] | `quacc[mp]`  |
-| VASP MP Meta-GGA Relax Workflow | `#!Python @flow` | [quacc.recipes.vasp.mp.mp_metagga_relax_flow][] | `quacc[mp]`  |
-| VASP QMOF Relax                 | `#!Python @job`  | [quacc.recipes.vasp.qmof.qmof_relax_job][]      |              |
+| Name                    | Decorator        | Documentation                                   | Req'd Extras |
+| ----------------------- | ---------------- | ----------------------------------------------- | ------------ |
+| 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][] |              |
+| VASP Slab to Adsorbates | `#!Python @flow` | [quacc.recipes.vasp.slabs.slab_to_ads_flow][]   |              |
+| VASP MP Pre-Relax       | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_pre_relax_job][]      | `quacc[mp]`  |
+| VASP MP Relax           | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_relax_job][]          | `quacc[mp]`  |
+| VASP MP Static          | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_static_job][]         | `quacc[mp]`  |
+| VASP MP Relax Workflow  | `#!Python @flow` | [quacc.recipes.vasp.mp.mp_relax_flow][]         | `quacc[mp]`  |
+| VASP QMOF Relax         | `#!Python @job`  | [quacc.recipes.vasp.qmof.qmof_relax_job][]      |              |
 
 </center>

pyproject.toml

@@ -48,7 +48,7 @@ dask = ["dask[distributed]>=2023.12.1", "dask-jobqueue>=0.8.2"]
 defects = ["pymatgen-analysis-defects>=2023.8.22", "shakenbreak>=3.2.0"]
 jobflow = ["jobflow[fireworks]>=0.1.14", "jobflow-remote>=0.1.0"]
 mlp = ["matgl>=1.1.2", "chgnet>=0.3.3", "mace-torch>=0.3.3", "torch-dftd>=0.4.0"]
-mp = ["atomate2>=0.0.14"]
+mp = ["atomate2>=0.0.14", "pymatgen-io-validation>=0.0.3"]
 newtonnet = ["newtonnet>=1.1"]
 parsl = ["parsl[monitoring]>=2024.5.27; platform_system!='Windows'"]
 phonons = ["phonopy>=2.20.0", "seekpath>=2.1.0"]

src/quacc/calculators/vasp/params.py

@@ -373,7 +373,7 @@ def set_pmg_kpts(
     return user_calc_params
 
 
-class MPtoASEConverter:
+class MPtoASEParams:
     """
     Convert an MP-formatted input set to an ASE-formatted input set.
     """

src/quacc/recipes/vasp/_base.py

@@ -28,7 +28,7 @@ def run_and_summarize(
     preset: str | None = None,
     calc_defaults: dict[str, Any] | None = None,
     calc_swaps: dict[str, Any] | None = None,
-    report_mp_corrections: bool = False,
+    check_mp_compatibility: bool = False,
     additional_fields: dict[str, Any] | None = None,
     copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
 ) -> VaspSchema:
@@ -47,8 +47,9 @@ def run_and_summarize(
         Dictionary of 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][].
-    report_mp_corrections
-        Whether to report the Materials Project corrections in the results.
+    check_mp_compatibility
+        Whether to check compatibility with the current version of MP.
+        Requires `pymatgen-io-validation` to do the check.
     additional_fields
         Additional fields to supply to the summarizer.
     copy_files
@@ -66,7 +67,7 @@ def run_and_summarize(
 
     return vasp_summarize_run(
         final_atoms,
-        report_mp_corrections=report_mp_corrections,
+        check_mp_compatibility=check_mp_compatibility,
         additional_fields=additional_fields,
     )
 
@@ -78,7 +79,7 @@ def run_and_summarize_opt(
     calc_swaps: dict[str, Any] | None = None,
     opt_defaults: dict[str, Any] | None = None,
     opt_params: OptParams | None = None,
-    report_mp_corrections: bool = False,
+    check_mp_compatibility: bool = False,
     additional_fields: dict[str, Any] | None = None,
     copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
 ) -> VaspASEOptSchema:
@@ -101,8 +102,9 @@ def run_and_summarize_opt(
         Default arguments for the ASE optimizer.
     opt_params
         Dictionary of custom kwargs for [quacc.runners.ase.Runner.run_opt][]
-    report_mp_corrections
-        Whether to report the Materials Project corrections in the results.
+    check_mp_compatibility
+        Whether to check compatibility with the current version of MP.
+        Requires `pymatgen-io-validation` to do the check.
     additional_fields
         Additional fields to supply to the summarizer.
     copy_files
@@ -121,6 +123,6 @@ def run_and_summarize_opt(
 
     return summarize_vasp_opt_run(
         dyn,
-        report_mp_corrections=report_mp_corrections,
+        check_mp_compatibility=check_mp_compatibility,
         additional_fields=additional_fields,
     )