Add validate_pre_experiment-method to DESIGN_KW forward model

src/semeio/forward_models/__init__.py

@@ -4,10 +4,12 @@
     ForwardModelStepDocumentation,
     ForwardModelStepJSON,
     ForwardModelStepPlugin,
+    ForwardModelStepWarning,
 )
 
 from .scripts.design2params import description as design2params_description
 from .scripts.design_kw import description as design_kw_description
+from .scripts.design_kw import design_kw as DesignKWScript
 
 
 class Design2Params(ForwardModelStepPlugin):
@@ -45,7 +47,8 @@ class DesignKW(ForwardModelStepPlugin):
     def __init__(self):
         super().__init__(
             name="DESIGN_KW",
-            command=["design_kw", "<template_file>", "<result_file>"],
+            command=["design_kw", "<template_file>", "<result_file>", "<VALIDATE>"],
+            default_mapping={"<VALIDATE>": "false"},
         )
 
     def validate_pre_realization_run(
@@ -54,7 +57,13 @@ def validate_pre_realization_run(
         return fm_step_json
 
     def validate_pre_experiment(self, fm_step_json: ForwardModelStepJSON) -> None:
-        pass
+        errors = DesignKWScript.validate_configuration(fm_step_json.get("argList")[0])
+        should_fail_on_validation_error = (
+            fm_step_json.get("argList")[2].lower() == "true"
+        )
+        error_message = f"DESIGN_KW configuration validation failed:\n{errors}"
+        if errors and should_fail_on_validation_error:
+            ForwardModelStepWarning.warn(str(error_message))
 
     @staticmethod
     def documentation() -> Optional[ForwardModelStepDocumentation]:
@@ -65,6 +74,29 @@ def documentation() -> Optional[ForwardModelStepDocumentation]:
             description=design_kw_description,
         )
 
+class JONAK_FM(ForwardModelStepPlugin):
+    def __init__(self):
+        super().__init__(
+            name="JONAK-FM",
+            command=["/none/existent/file"],
+        )
+
+    def validate_pre_realization_run(
+        self, fm_step_json: ForwardModelStepJSON
+    ) -> ForwardModelStepJSON:
+        return fm_step_json
+
+    def validate_pre_experiment(self, fm_step_json: ForwardModelStepJSON) -> None:
+        return fm_step_json
+
+    @staticmethod
+    def documentation() -> Optional[ForwardModelStepDocumentation]:
+        return ForwardModelStepDocumentation(
+            category="utility.templating",
+            source_package="semeio",
+            source_function_name="DesignKW",
+            description=design_kw_description,
+        )
 
 from .scripts.gendata_rft import description as gendata_rft_description
 

src/semeio/forward_models/design_kw/design_kw.py

@@ -1,11 +1,13 @@
 import logging
+import os
 import re
 import shlex
 from typing import List
 
 _STATUS_FILE_NAME = "DESIGN_KW.OK"
 
 _logger = logging.getLogger(__name__)
+errors = []
 
 
 def run(
@@ -65,7 +67,9 @@ def all_matched(line, template_file_name, template):
                 f"but this is probably an xml file"
             )
         else:
-            _logger.error(f"{unmatched} not found in design matrix")
+            error_msg = f"{unmatched} not found in design matrix"
+            _logger.error(error_msg)
+            errors.append(error_msg)
             valid = False
     return valid
 
@@ -178,3 +182,39 @@ def rm_genkw_prefix(paramsdict, ignoreprefixes="LOG10_"):
         for keyvalue in keyvalues
         if keys.count(keyvalue[0]) == 1
     }
+
+
+def validate_configuration(
+    template_file_name: str, parameters_file_name: str = "parameters.txt"
+) -> List[str]:
+    try:
+        if not os.path.exists(template_file_name):
+            raise ValueError(
+                f"Argument template_file: '{template_file_name}' is not an existing file"
+            )
+
+        if not os.path.exists(parameters_file_name):
+            raise ValueError(
+                f"Could not find required parameters file from DESIGN2PARAMS: '{parameters_file_name}'"
+            )
+        with open(parameters_file_name, encoding="utf-8") as parameters_file:
+            parameters = parameters_file.readlines()
+
+        key_vals = extract_key_value(parameters)
+
+        key_vals.update(rm_genkw_prefix(key_vals))
+
+        with open(template_file_name, encoding="utf-8") as template_file:
+            template = template_file.readlines()
+
+        for line in template:
+            if not is_comment(line):
+                for key, value in key_vals.items():
+                    line = line.replace(f"<{key}>", str(value))
+
+                all_matched(line, template_file_name, template)
+
+    except ValueError as e:
+        errors.append(str(e))
+
+    return errors

src/semeio/forward_models/scripts/design_kw.py

@@ -20,6 +20,8 @@
 Example: If ``parameters.txt`` has the line ``MULTFLT:FLT_A10_B18 0.001``, both
 of the templates ``<MULTFLT:FLT_A10_B18>`` and ``<FLT_A10_B18>`` will expand to
 ``0.001``.
+
+Configuration validation pre experiment can be disabled by explicitly setting ``<VALIDATION>=false``
 """
 
 
@@ -44,7 +46,7 @@ def create_parser():
         default="WARNING",
         type=logging.getLevelName,
     )
-
+    parser.add_argument("--validate", required=False, type=bool, default=True)
     return parser
 
 

src/semeio/hook_implementations/forward_models.py

@@ -5,6 +5,7 @@
 import importlib_resources
 
 from semeio.forward_models import (
+    JONAK_FM,
     OTS,
     Design2Params,
     DesignKW,
@@ -117,4 +118,5 @@ def installable_forward_model_steps():
         InsertNoSim,
         RemoveNoSim,
         ReplaceString,
+        JONAK_FM
     ]