Fixed Incar object to allow for ML_MODE vasp tag (materialsproject#3625)

* Fixed Incar object to allow for ML_MODE vasp tag which does not want to
have capitalized values (train, run, ...). By default, pymatgen
capitalizes the values of the INCAR tags (e.g. "ALGO = Fast", even if
you set incar["ALGO"] = "fast"). This is not working for the ML_MODE
tag.
Also fixed (i.e. ignored specific mypy code) random mypy errors in files
that were not touched ...

* rename lowerstr_keys -> lower_str_keys

---------

Co-authored-by: Janosh Riebesell <[email protected]>

Author: davidwaroquiers

pymatgen/core/units.py

@@ -41,7 +41,7 @@
 conversion factors. What matters is the relative values, not the absolute.
 The SI units must have factor 1.
 """
-BASE_UNITS = {
+BASE_UNITS: dict[str, dict] = {
     "length": {
         "m": 1,
         "km": 1000,

pymatgen/io/vasp/inputs.py

@@ -873,6 +873,7 @@ def proc_val(key: str, val: Any):
             "LDAUTYPE",
             "IVDW",
         )
+        lower_str_keys = ("ML_MODE",)
 
         def smart_int_or_float(num_str):
             if num_str.find(".") != -1 or num_str.lower().find("e") != -1:
@@ -904,6 +905,9 @@ def smart_int_or_float(num_str):
             if key in int_keys:
                 return int(re.match(r"^-?[0-9]+", val).group(0))  # type: ignore
 
+            if key in lower_str_keys:
+                return val.strip().lower()
+
         except ValueError:
             pass
 

tests/io/vasp/test_inputs.py

@@ -833,6 +833,9 @@ def test_types(self):
 
     def test_proc_types(self):
         assert Incar.proc_val("HELLO", "-0.85 0.85") == "-0.85 0.85"
+        assert Incar.proc_val("ML_MODE", "train") == "train"
+        assert Incar.proc_val("ML_MODE", "RUN") == "run"
+        assert Incar.proc_val("ALGO", "fast") == "Fast"
 
     def test_check_params(self):
         # Triggers warnings when running into invalid parameters