Outputs - JDFTx IO Module

src/pymatgen/io/jdftx/jminsettings.py

@@ -0,0 +1,103 @@
+"""Store generic minimization settings read from a JDFTx out file.
+
+This module contains the JMinSettings class for storing generic minimization
+and mutants for storing specific minimization settings read from a JDFTx out
+file.
+
+@mkhorton - this file is ready to review.
+"""
+
+from __future__ import annotations
+
+import pprint
+from dataclasses import dataclass
+from typing import Any
+
+
+@dataclass
+class JMinSettings:
+    """Store generic minimization settings read from a JDFTx out file.
+
+    Store generic minimization settings read from a JDFTx out file.
+    """
+
+    params: dict[str, Any] | None = None
+
+    def __init__(
+        self,
+        params: dict[str, Any] | None = None,
+    ) -> None:
+        """Initialize a generic JMinSettings class.
+
+        Args:
+            params (dict[str, Any] | None): A dictionary of minimization settings.
+        """
+        self.params = None if params is None else dict(params)
+
+    def __str__(self) -> str:
+        """Return a string representation of the minimization settings."""
+        return pprint.pformat(self)
+
+
+@dataclass
+class JMinSettingsElectronic(JMinSettings):
+    """JMInSettings mutant for electronic minimization settings.
+
+    A class for storing electronic minimization settings read from a JDFTx out file.
+    """
+
+    start_flag: str = "electronic-minimize"
+
+    def __init__(
+        self,
+        params: dict[str, Any] | None = None,
+    ) -> None:
+        super().__init__(params=params)
+
+
+@dataclass
+class JMinSettingsFluid(JMinSettings):
+    """JMInSettings mutant for fluid minimization settings.
+
+    A class for storing fluid minimization settings read from a JDFTx out file.
+    """
+
+    start_flag: str = "fluid-minimize"
+
+    def __init__(
+        self,
+        params: dict[str, Any] | None = None,
+    ) -> None:
+        super().__init__(params=params)
+
+
+@dataclass
+class JMinSettingsLattice(JMinSettings):
+    """JMInSettings mutant for lattice minimization settings.
+
+    A class for storing lattice minimization settings read from a JDFTx out file.
+    """
+
+    start_flag: str = "lattice-minimize"
+
+    def __init__(
+        self,
+        params: dict[str, Any] | None = None,
+    ) -> None:
+        super().__init__(params=params)
+
+
+@dataclass
+class JMinSettingsIonic(JMinSettings):
+    """JMInSettings mutant for ionic minimization settings.
+
+    A class for storing ionic minimization settings read from a JDFTx out file.
+    """
+
+    start_flag: str = "ionic-minimize"
+
+    def __init__(
+        self,
+        params: dict[str, Any] | None = None,
+    ) -> None:
+        super().__init__(params=params)