From ecff539bc3dc490b556a66d25f0f273e180d44cc Mon Sep 17 00:00:00 2001
From: Lester Hedges <lester.hedges@gmail.com>
Date: Wed, 29 Nov 2023 14:33:38 +0000
Subject: [PATCH] Make saving of YAML settings file optional.

---
 bin/emle-server |  7 +++++++
 emle/emle.py    | 18 ++++++++++++++++--
 2 files changed, 23 insertions(+), 2 deletions(-)

diff --git a/bin/emle-server b/bin/emle-server
index 2a881ab..4d04c73 100755
--- a/bin/emle-server
+++ b/bin/emle-server
@@ -72,6 +72,7 @@ try:
     log = int(os.getenv("EMLE_LOG"))
 except:
     log = 1
+save_settings = os.getenv("EMLE_SAVE_SETTINGS")
 orca_template = os.getenv("EMLE_ORCA_TEMPLATE")
 deepmd_model = os.getenv("EMLE_DEEPMD_MODEL")
 rascal_model = os.getenv("EMLE_RASCAL_MODEL")
@@ -129,6 +130,7 @@ env = {
     "restart": restart,
     "orca_template": orca_template,
     "log": log,
+    "save_settings": save_settings,
 }
 
 
@@ -270,6 +272,11 @@ parser.add_argument(
     help="The frequency of logging energies to file",
     required=False,
 )
+parser.add_argument(
+    "--save-settings",
+    action=argparse.BooleanOptionalAction,
+    required=False,
+)
 args = vars(parser.parse_args())
 
 # Pop the config.
diff --git a/emle/emle.py b/emle/emle.py
index fecaf80..6f58365 100644
--- a/emle/emle.py
+++ b/emle/emle.py
@@ -370,6 +370,7 @@ def __init__(
         device=None,
         orca_template=None,
         log=1,
+        save_settings=True,
     ):
         """Constructor.
 
@@ -458,6 +459,10 @@ def __init__(
 
         log : int
             The frequency of logging energies to file.
+
+        save_settings : bool
+            Whether to write a YAML file containing the settings used to initialise
+            the calculator.
         """
 
         # Validate input.
@@ -833,6 +838,14 @@ def __init__(
         else:
             self._log = log
 
+        if save_settings is None:
+            save_settings = True
+
+        if not isinstance(save_settings, bool):
+            raise TypeError("'save_settings' must be of type 'bool'")
+        else:
+            self._save_settings = save_settings
+
         if orca_template is not None:
             if not isinstance(template, str):
                 raise TypeError("'orca_template' must be of type 'str'")
@@ -962,8 +975,9 @@ def __init__(
         }
 
         # Write to a YAML file.
-        with open("emle_settings.yaml", "w") as f:
-            yaml.dump(self._settings, f)
+        if save_settings:
+            with open("emle_settings.yaml", "w") as f:
+                yaml.dump(self._settings, f)
 
     def run(self, path=None):
         """