feat: initial dice-wrapper structure and working prototype

diceplayer/dice/dice_input.py

@@ -1,10 +1,11 @@
 from diceplayer.config import PlayerConfig
+from diceplayer.logger import logger
 
 from typing_extensions import Self
 
-import random
 from abc import ABC
 from dataclasses import dataclass, fields
+from pathlib import Path
 from typing import Any, Sequence, TextIO
 
 
@@ -19,6 +20,19 @@ class BaseConfig(ABC):
     isave: int
     press: float = 1.0
 
+    def write(self, directory: Path, filename: str = "input") -> Path:
+        input_path = directory / filename
+
+        if input_path.exists():
+            logger.info(f"Dice input file {input_path} already exists and will be overwritten")
+            input_path.unlink()
+        input_path.parent.mkdir(parents=True, exist_ok=True)
+
+        with open(input_path, "w") as io:
+            self.write_dice_config(io)
+
+        return input_path
+
     def write_dice_config(self, io_writer: TextIO) -> None:
         for field in fields(self):
             key = field.name
@@ -38,19 +52,13 @@ class BaseConfig(ABC):
 
     @staticmethod
     def _extract_base_fields(config: PlayerConfig) -> dict[str, Any]:
-        seed: int
-        if config.dice.seed is not None:
-            seed = config.dice.seed
-        else:
-            seed = random.randint(0, 2**32 - 1)
-
         return dict(
-            ncores=config.ncores,
+            ncores=int(config.ncores / config.dice.nprocs),
             ljname=config.dice.ljname,
             outname=config.dice.outname,
             nmol=config.dice.nmol,
             temp=config.dice.temp,
-            seed=seed,
+            seed=config.dice.seed,
             isave=config.dice.isave,
             press=config.dice.press,
         )
@@ -109,6 +117,11 @@ class NVTTerConfig(NVTConfig):
             **kwargs,
         )
 
+    def write(self, directory: Path, filename: str = "nvt.ter") -> Path:
+        return super(NVTTerConfig, self).write(
+            directory, filename
+        )
+
 
 # -----------------------------------------------------
 # NVT PRODUCTION
@@ -131,6 +144,11 @@ class NVTEqConfig(NVTConfig):
             **kwargs,
         )
 
+    def write(self, directory: Path, filename: str = "nvt.eq") -> Path:
+        return super(NVTEqConfig, self).write(
+            directory, filename
+        )
+
 
 # -----------------------------------------------------
 # NPT BASE
@@ -164,6 +182,11 @@ class NPTTerConfig(NPTConfig):
             **kwargs,
         )
 
+    def write(self, directory: Path, filename: str = "npt.ter") -> Path:
+        return super(NPTTerConfig, self).write(
+            directory, filename
+        )
+
 
 # -----------------------------------------------------
 # NPT PRODUCTION
@@ -183,4 +206,9 @@ class NPTEqConfig(NPTConfig):
             nstep=cls._get_nstep(config, 2),
             vstep=config.dice.vstep,
             **kwargs,
+        )
+
+    def write(self, directory: Path, filename: str = "npt.eq") -> Path:
+        return super(NPTEqConfig, self).write(
+            directory, filename
         )