config-generator: added checkpoints and NLM filtering

examples/config-generator/.gitignore

@@ -1,3 +1,4 @@
 **/__pycache__
 .venv
 !requirements.txt
+!assets/*

examples/config-generator/assets/configuration_template.json

@@ -141,13 +141,13 @@
         "selected": true,
         "value": false
       },
-      {
-        "value": "nlm",
-        "label": "non-local means"
-      },
       {
         "value": "gauss",
         "label": "2D gaussian"
+      },
+      {
+        "value": "nlm",
+        "label": "non-local means"
       }
     ]
   },

examples/config-generator/assets/couette.xml.template

@@ -93,10 +93,7 @@
   </molecular-dynamics>
 
   <filter-pipeline>
-    <per-instance output = "md" >
-      {filtering}
-    </per-instance>
-
+    {per-instance-filtering}
     <post-multi-instance output="md"></post-multi-instance>
   </filter-pipeline>
 </scenario-configuration>

examples/config-generator/src/generators/filtering.py

@@ -3,20 +3,35 @@ def apply(partial_xml, get_config_value) -> None:
     filtering = get_config_value(key)
 
     xml_2d_gaussian = """
-<per-instance output = "gaussXY" >
+<per-instance output="md">
     <gaussXY filtered-values="macro-mass macro-momentum">
         <gauss dim="0" sigma="1" extrapolation="mirror" />
         <gauss dim="1" sigma="1" extrapolation="mirror" />
     </gaussXY>
 </per-instance>
+""".strip()
+
+    xml_nlm = """
+<per-instance output="nlm-junction">
+    <prefilter filtered-values="macro-mass macro-momentum">
+        <gauss dim="0" sigma="1" extrapolation="mirror" />
+        <gauss dim="1" sigma="1" extrapolation="mirror" />
+        <gauss dim="2" sigma="1" extrapolation="mirror" />
+    </prefilter>
+    <nlm-junction filtered-values="macro-mass macro-momentum" input="md prefilter">
+        <NLM time-window-size="5" sigsq="10" hsq="20" sigsq_rel="0.05" hsq_rel="0.1" />
+    </nlm-junction>
+</per-instance>
 """.strip()
 
     if filtering == False:
-        filter_xml = ""
+        per_instance_filtering_xml = "<per-instance output=\"md\"></per-instance>"
     elif filtering == "gauss":
-        filter_xml = xml_2d_gaussian
+        per_instance_filtering_xml = xml_2d_gaussian
+    elif filtering == "nlm":
+        per_instance_filtering_xml = xml_nlm
     else:
         raise NotImplementedError(key + " = " + filtering)
 
-    partial_xml.substitute("filtering", filter_xml)
+    partial_xml.substitute("per-instance-filtering", per_instance_filtering_xml)
     print("Substituted filtering pipeline")

examples/config-generator/src/generators/solver_cfd.py

@@ -1,12 +1,15 @@
 def validate(get_config_value) -> str:
     """MaMiCo config validation:
     The analytical CFD solver does not support two-way coupling.
+    Only the OpenFOAM solver should be used with two-way coupling.
     """
     key = __name__.split(".")[-1]
     solver = get_config_value(key)
     use_2way_coupling = get_config_value("coupling_2way")
     if solver == "analytical" and use_2way_coupling:
-        return f"Cannot use 2-way coupling with analytical CFD solver."
+        return f"Cannot use two-way coupling with analytical CFD solver."
+    if solver != "foam" and use_2way_coupling:
+        return f"OpenFOAM solver should be used for two-way coupling."
     return None
 
 

examples/config-generator/src/main.py

@@ -115,7 +115,7 @@ def validate(configs: list) -> str:
             )
         except AttributeError:
             print(
-                f"FIXME: Could not invoke validation for generator \"{config['key']}\""
+                f"Could not invoke validation for generator \"{config['key']}\"", file=sys.stderr,
             )
             continue
         if validation_error is not None: