Parsing of PES options as a dictionary for FFDirect

drivers/py/driver.py

@@ -4,6 +4,7 @@
 import numpy as np
 
 from ipi.pes import *
+from ipi.utils.io.inputs import read_args_kwargs
 
 description = """
 Minimal example of a Python driver connecting to i-PI and exchanging energy, forces, etc.
@@ -222,7 +223,7 @@ def run_driver(
 
     args = parser.parse_args()
 
-    driver_args, driver_kwargs = parse_args_kwargs(args.param)
+    driver_args, driver_kwargs = read_args_kwargs(args.param)
 
     if args.mode in __drivers__:
         d_f = __drivers__[args.mode](

ipi/engine/forcefields.py

@@ -420,8 +420,8 @@ def __init__(
         super().__init__(latency, offset, name, pars, dopbc, active, threaded)
 
         self.pes = pes
-        # TODO sanitize the handling of pars
-        self.driver = __drivers__[self.pes]("", verbosity.high)
+        print("PARS ", pars)
+        self.driver = __drivers__[self.pes](verbose=verbosity.high, **pars)
 
     def evaluate(self, request):
         request["result"] = list(self.driver(request["cell"][0], request["pos"]))

ipi/pes/__init__.py

@@ -33,39 +33,4 @@
                 f"PES module `{module_name}` does not define __DRIVER_CLASS__ and __DRIVER_NAME__"
             )
 
-
-def _parse_value(s):
-    """Attempt to parse a string to int or float; fallback to string."""
-    s = s.strip()
-    for cast in (int, float):
-        try:
-            return cast(s)
-        except ValueError:
-            continue
-    return s
-
-
-def parse_args_kwargs(input_str):
-    """
-    Parses a string into positional arguments and keyword arguments.
-
-    Args:
-        input_str (str): The input string containing comma-separated values and key-value pairs.
-
-    Returns:
-        tuple: A tuple containing a list of positional arguments and a dictionary of keyword arguments.
-    """
-    args = []
-    kwargs = {}
-    tokens = input_str.split(",")
-    for token in tokens:
-        token = token.strip()
-        if "=" in token:
-            key, value = token.split("=", 1)
-            kwargs[key.strip()] = _parse_value(value)
-        elif len(token) > 0:
-            args.append(_parse_value(token))
-    return args, kwargs
-
-
 __all__.append("__drivers__")

ipi/utils/io/inputs/__init__.py

@@ -8,3 +8,37 @@
 
 
 __all__ = ["io_xml"]
+
+
+def read_value(s):
+    """Attempt to parse a string to int or float; fallback to string."""
+    s = s.strip()
+    for cast in (int, float):
+        try:
+            return cast(s)
+        except ValueError:
+            continue
+    return s
+
+
+def read_args_kwargs(input_str):
+    """
+    Parses a string into positional arguments and keyword arguments.
+
+    Args:
+        input_str (str): The input string containing comma-separated values and key-value pairs.
+
+    Returns:
+        tuple: A tuple containing a list of positional arguments and a dictionary of keyword arguments.
+    """
+    args = []
+    kwargs = {}
+    tokens = input_str.split(",")
+    for token in tokens:
+        token = token.strip()
+        if "=" in token:
+            key, value = token.split("=", 1)
+            kwargs[key.strip()] = _parse_value(value)
+        elif len(token) > 0:
+            args.append(_parse_value(token))
+    return args, kwargs

ipi/utils/io/inputs/io_xml.py

@@ -12,6 +12,7 @@
 
 import numpy as np
 from ipi import ipi_global_settings
+from . import read_value
 
 __all__ = [
     "xml_node",
@@ -448,7 +449,7 @@ def mystrip(data):
         rtuple = list(map(mystrip, s.split(key_split)))
         if not len(rtuple) == 2:
             raise ValueError("Format for a key:value format is wrong for item " + s)
-        rdict[rtuple[0]] = rtuple[1]
+        rdict[rtuple[0]] = read_value(rtuple[1])
 
     return rdict