From 8f0c6f3f2b4e3ad62f6ed08fed7b1e3c88e14b70 Mon Sep 17 00:00:00 2001
From: "W.J. Baldwin" <wjb48@login-p-1.data.cluster>
Date: Wed, 22 Jan 2025 00:50:41 +0000
Subject: [PATCH] configargparse for the preprocessing parser

---
 mace/tools/arg_parser.py | 28 +++++++++++++++++++++++++---
 1 file changed, 25 insertions(+), 3 deletions(-)

diff --git a/mace/tools/arg_parser.py b/mace/tools/arg_parser.py
index 9db0ccd5..a67cc4f6 100644
--- a/mace/tools/arg_parser.py
+++ b/mace/tools/arg_parser.py
@@ -713,9 +713,24 @@ def build_default_arg_parser() -> argparse.ArgumentParser:
 
 
 def build_preprocess_arg_parser() -> argparse.ArgumentParser:
-    parser = argparse.ArgumentParser(
-        formatter_class=argparse.ArgumentDefaultsHelpFormatter,
-    )
+    try:
+        import configargparse
+
+        parser = configargparse.ArgumentParser(
+            config_file_parser_class=configargparse.YAMLConfigFileParser,
+            formatter_class=argparse.ArgumentDefaultsHelpFormatter,
+        )
+        parser.add(
+            "--config",
+            type=str,
+            is_config_file=True,
+            help="config file to agregate options",
+        )
+    except ImportError:
+        parser = argparse.ArgumentParser(
+            formatter_class=argparse.ArgumentDefaultsHelpFormatter,
+        )
+    
     parser.add_argument(
         "--train_file",
         help="Training set h5 file",
@@ -859,6 +874,13 @@ def build_preprocess_arg_parser() -> argparse.ArgumentParser:
         type=str,
         default="head",
     )
+    parser.add_argument(
+        "--heads",
+        help="Dict of heads: containing individual files and E0s",
+        type=str,
+        default=None,
+        required=False,
+    )
     return parser