From 9f1c3dad51a42af094d7a351d06ab654c40e2c3d Mon Sep 17 00:00:00 2001
From: Ruben Horn <>
Date: Mon, 12 Aug 2024 20:18:21 +0200
Subject: [PATCH] config-generator: validation

---
 .../src/generators/coupling_2way.py           | 10 +++++++
 .../src/generators/solver_cfd.py              |  9 +++++++
 .../src/generators/use_checkpoint.py          | 27 ++++++++++++++++++-
 examples/config-generator/src/main.py         |  8 +++++-
 4 files changed, 52 insertions(+), 2 deletions(-)

diff --git a/examples/config-generator/src/generators/coupling_2way.py b/examples/config-generator/src/generators/coupling_2way.py
index 7736fca1e..e8ea40d5d 100644
--- a/examples/config-generator/src/generators/coupling_2way.py
+++ b/examples/config-generator/src/generators/coupling_2way.py
@@ -1,3 +1,13 @@
+def validate(get_config_value) -> str:
+    key = __name__.split(".")[-1]
+    use_2way_coupling = get_config_value(key)
+    simulation_type = get_config_value("simulation")
+    num_md_sims = get_config_value("multi_md")
+    if use_2way_coupling and simulation_type != "test" and num_md_sims < 200:
+        return f"Too many coupling cycles or too few MD instances for 2-way coupling."
+    return None
+
+
 def apply(partial_xml, get_config_value) -> None:
     key = __name__.split(".")[-1]
     value = "yes" if get_config_value(key) else "no"
diff --git a/examples/config-generator/src/generators/solver_cfd.py b/examples/config-generator/src/generators/solver_cfd.py
index 07bd931e5..12df5f4cf 100644
--- a/examples/config-generator/src/generators/solver_cfd.py
+++ b/examples/config-generator/src/generators/solver_cfd.py
@@ -1,3 +1,12 @@
+def validate(get_config_value) -> str:
+    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 None
+
+
 def apply(partial_xml, get_config_value) -> None:
     key = __name__.split(".")[-1]
     solver = get_config_value(key)
diff --git a/examples/config-generator/src/generators/use_checkpoint.py b/examples/config-generator/src/generators/use_checkpoint.py
index 789bef3c8..f80fe3413 100644
--- a/examples/config-generator/src/generators/use_checkpoint.py
+++ b/examples/config-generator/src/generators/use_checkpoint.py
@@ -1,3 +1,17 @@
+import shutil
+from pathlib import Path
+
+
+def validate(get_config_value) -> str:
+    key = __name__.split(".")[-1]
+    use_checkpoint = get_config_value(key)
+    domain_size = get_config_value("domain")
+    solver_md = get_config_value("solver_md")
+    if use_checkpoint and (domain_size > 1 or solver_md != "md"):
+        return f"Example checkpoint file only provided for small Simple MD simulation."
+    return None
+
+
 def apply(partial_xml, get_config_value) -> None:
     key = __name__.split(".")[-1]
     use_checkpoint = get_config_value(key)
@@ -5,6 +19,17 @@ def apply(partial_xml, get_config_value) -> None:
     partial_xml.substitute("checkpoint", checkpoint_xml if use_checkpoint else "")
     print("Substituted loading checkpoint")
     if use_checkpoint:
+        boundary_condition = get_config_value("boundary")
+        checkpoint_src_path = (
+            Path(__file__).parent.parent.parent
+            / "assets"
+            / f"CheckpointSimpleMD_10000_{boundary_condition}_0.checkpoint"
+        )
+        checkpoint_dst_path = (
+            Path(get_config_value("output_filename")).parent
+            / "CheckpointSimpleMD.checkpoint"
+        )
+        shutil.copyfile(checkpoint_src_path, checkpoint_dst_path)
         print(
-            'TODO: Please make sure to provide the file "CheckpointSimpleMD.checkpoint" in the same directory as couette.xml!'
+            'Also created file "CheckpointSimpleMD.checkpoint" in the same directory as couette.xml.'
         )
diff --git a/examples/config-generator/src/main.py b/examples/config-generator/src/main.py
index 151c32f94..3b283a6ca 100644
--- a/examples/config-generator/src/main.py
+++ b/examples/config-generator/src/main.py
@@ -93,7 +93,13 @@ def generate(configs: list, filename: str) -> None:
     print("Loaded configuration template")
     for config in configs:
         generator = load_generator(config["key"])
-        generator.apply(xml, lambda k: get_config_value(configs, k))
+        # Make output path accessible to generators
+        config_output_filename = [
+            dict(key="output_filename", options=[dict(selected=True, value=filename)])
+        ]
+        generator.apply(
+            xml, lambda k: get_config_value(configs + config_output_filename, k)
+        )
     with open(filename, "w") as file:
         file.write(xml.get())
     print(f"\nWrote configuration to {filename}")