Make package version checking optional, fix/refactor ISIF test

Author: esoteric-ephemera

pymatgen/io/validation/check_incar.py

@@ -118,6 +118,8 @@ def check(
                 append_comments=working_params.defaults[key]["comment"],
                 severity=working_params.defaults[key]["severity"],
             )
+            # if key == "ISIF":
+            #    print("batz",key,working_params.parameters[key], parameters.get("ISIF"),working_params.valid_values[key],working_params.defaults[key])
 
 
 class UpdateParameterValues:
@@ -671,6 +673,9 @@ def update_electronic_params(self):
 
     def update_ionic_params(self):
         """Update parameters related to ionic relaxation."""
+
+        self.valid_values["ISIF"] = 2
+
         # IBRION.
         self.valid_values["IBRION"] = [-1, 1, 2]
         if self.input_set.incar.get("IBRION"):

pymatgen/io/validation/check_package_versions.py

@@ -0,0 +1,38 @@
+from __future__ import annotations
+from importlib.metadata import version
+import requests
+import warnings
+
+
+def package_version_check() -> None:
+    """Warn the user if pymatgen / pymatgen-io-validation is not up-to-date."""
+
+    packages = {
+        "pymatgen": "Hence, if any pymatgen input sets have been updated, this validator will be outdated.",
+        "pymagen-io-validation": "Hence, if any checks in this package have been updated, the validator you use will be outdated.",
+    }
+
+    for package, context_msg in packages.items():
+        if not is_package_is_up_to_date(package):
+            warnings.warn(
+                "We *STRONGLY* recommend you to update your "
+                f"`{package}` package, which is behind the most "
+                f"recent version. {context_msg}"
+            )
+
+
+def is_package_is_up_to_date(package_name: str) -> bool:
+    """Check if a package is up-to-date with the PyPI version."""
+
+    try:
+        cur_version = version(package_name)
+    except Exception:
+        raise ImportError(f"Package `{package_name}` is not installed!")
+
+    try:
+        response = requests.get(f"https://pypi.org/pypi/{package_name}/json")
+        latest_version = response.json()["info"]["version"]
+    except Exception:
+        raise ImportError(f"Package `{package_name}` does not exist in PyPI!")
+
+    return cur_version == latest_version

pymatgen/io/validation/validation.py

@@ -33,34 +33,14 @@
 from pymatgen.io.validation.check_potcar import CheckPotcar
 from pymatgen.io.validation.settings import IOValidationSettings
 
-from importlib.metadata import version
-import requests
-
-from typing import TYPE_CHECKING
+from typing import TYPE_CHECKING, Any
 
 if TYPE_CHECKING:
     pass
 
 SETTINGS = IOValidationSettings()
 _vasp_defaults = loadfn(SETTINGS.VASP_DEFAULTS_FILENAME)
 
-
-def is_package_is_up_to_date(package_name: str):
-    """check if a package is up-to-date."""
-    try:
-        cur_version = version(package_name)
-    except Exception:
-        cur_version = "not installed"
-
-    try:
-        response = requests.get(f"https://pypi.org/pypi/{package_name}/json")
-        latest_version = response.json()["info"]["version"]
-    except Exception:
-        latest_version = "package does not exist"
-
-    return cur_version == latest_version
-
-
 # TODO: check for surface/slab calculations. Especially necessary for external calcs.
 # TODO: implement check to make sure calcs are within some amount (e.g. 250 meV) of the convex hull in the MPDB
 
@@ -78,6 +58,14 @@ class ValidationDoc(EmmetBaseModel):
         description="Last updated date for this document",
         default_factory=datetime.utcnow,
     )
+    check_package_versions: bool = Field(
+        False,
+        description=(
+            "Whether to check if the currently installed versions "
+            "of pymatgen and pymatgen-io-validation are the most "
+            "up to date versions on PyPI."
+        ),
+    )
 
     reasons: list[str] = Field(None, description="List of deprecation tags detailing why this task isn't valid")
 
@@ -88,22 +76,11 @@ class ValidationDoc(EmmetBaseModel):
     #     " Useful for post-mortem analysis"
     # )
 
-    def model_post_init(self, ctx):
-        """Warn the user if pymatgen / pymatgen-io-validation is not up-to-date."""
-        import warnings
+    def model_post_init(self, context: Any) -> None:
+        if self.check_package_versions:
+            from check_package_versions import package_version_check
 
-        pymatgen_is_up_to_date = is_package_is_up_to_date("pymatgen")
-        if not pymatgen_is_up_to_date:
-            warnings.warn(
-                "We *STRONGLY* recommend you to update your `pymatgen` package, which is behind the most recent version. "
-                "Hence, if any pymatgen input sets have been updated, this validator will be outdated."
-            )
-        pymatgen_io_validation_is_up_to_date = is_package_is_up_to_date("pymatgen-io-validation")
-        if not pymatgen_io_validation_is_up_to_date:
-            warnings.warn(
-                "We *STRONGLY* recommend you to update your `pymatgen-io-validation` package, which is behind the most recent version. "
-                "Hence, if any checks in this package have been updated, the validator you use will be outdated."
-            )
+            package_version_check()
 
     class Config:  # noqa
         extra = "allow"
@@ -156,8 +133,6 @@ def from_task_doc(
             if orig_inputs["kpoints"] is not None:
                 orig_inputs["kpoints"] = orig_inputs["kpoints"].as_dict()
 
-        calcs_reversed[0]["output"]["ionic_steps"]
-
         potcars = calcs_reversed[0]["input"]["potcar_spec"]
 
         calc_type = _get_calc_type(calcs_reversed, orig_inputs)