Add tests for the New Vasp input sets (#3576)

* polish test_set.py

* minor fix

* add MITMDSet test

* ruff format check

* add ISC001 into ignore (ruff fix)

* ruff fix in tests

* pre-commit auto-fixes

* formatting

* add tests for MPAbsorptionSet

* check inherit_incar

* increase test coverage

* regex small fix

* formatting

* Delete .coverage file

* revert pyproject.toml

* fix pin monty<=2024.1.23 (was wrong date)

* tweak invalid mode error messages, update tests

---------

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

Author: 3 people

pymatgen/io/vasp/sets.py

@@ -394,7 +394,7 @@ def __post_init__(self):
             )
 
         if self.vdw:
-            vdw_par = loadfn(str(MODULE_DIR / "vdW_parameters.yaml"))
+            vdw_par = loadfn(MODULE_DIR / "vdW_parameters.yaml")
             try:
                 self._config_dict["INCAR"].update(vdw_par[self.vdw])
             except KeyError:
@@ -1684,12 +1684,15 @@ def __post_init__(self):
         """Perform inputset validation."""
         super().__post_init__()
 
-        self.mode = self.mode.lower()
+        mode = self.mode = self.mode.lower()
 
-        if self.mode not in ["line", "uniform", "boltztrap"]:
-            raise ValueError("Supported modes for NonSCF runs are 'line', 'uniform' and 'boltztrap!")
+        valid_modes = ("line", "uniform", "boltztrap")
+        if mode not in valid_modes:
+            raise ValueError(
+                f"Invalid {mode=}. Supported modes for NonSCF runs are {', '.join(map(repr, valid_modes))}"
+            )
 
-        if (self.mode.lower() != "uniform" or self.nedos < 2000) and self.optics:
+        if (mode != "uniform" or self.nedos < 2000) and self.optics:
             warnings.warn("It is recommended to use Uniform mode with a high NEDOS for optics calculations.")
 
         if self.standardize:
@@ -2018,10 +2021,10 @@ class MVLGWSet(DictSet):
     def __post_init__(self):
         """Validate input settings."""
         super().__post_init__()
-        self.mode = self.mode.upper()
+        self.mode = mode = self.mode.upper()
 
-        if self.mode not in MVLGWSet.SUPPORTED_MODES:
-            raise ValueError(f"{self.mode} not one of the support modes : {MVLGWSet.SUPPORTED_MODES}")
+        if mode not in MVLGWSet.SUPPORTED_MODES:
+            raise ValueError(f"Invalid {mode=}, supported modes are {', '.join(map(repr, MVLGWSet.SUPPORTED_MODES))}")
 
     @property
     def kpoints_updates(self) -> dict:
@@ -2259,7 +2262,7 @@ def __init__(self, structures, unset_encut=False, **kwargs):
             **kwargs: Other kwargs supported by DictSet.
         """
         if len(structures) < 3:
-            raise ValueError("You need at least 3 structures for an NEB.")
+            raise ValueError(f"You need at least 3 structures for an NEB, got {len(structures)}")
         kwargs["sort_structure"] = False
         super().__init__(structures[0], MITRelaxSet.CONFIG, **kwargs)
         self.structures = self._process_structures(structures)

setup.py

@@ -29,7 +29,7 @@
     python_requires=">=3.9",
     install_requires=[
         "matplotlib>=1.5",
-        "monty<=2024.1.26",  # https://github.com/materialsvirtuallab/monty/issues/610
+        "monty<=2024.1.23",  # https://github.com/materialsvirtuallab/monty/issues/610
         "networkx>=2.2",
         "numpy>=1.25.0",
         "palettable>=3.1.1",