Make single model mode available and default

CHANGELOG.md

@@ -5,6 +5,10 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 and this project adheres to
 [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
+# [2.2.33] - 2024-04-13
+
+- Make single model mode available and the default
+
 # [2.2.32] - 2024-02-16
 
 - Bump version

deeplc/deeplc.py

@@ -4,7 +4,6 @@
 This provides the main interface. For the library versions see the .yml file
 """
 
-
 __author__ = ["Robbin Bouwmeester", "Ralf Gabriels"]
 __license__ = "Apache License, Version 2.0"
 __maintainer__ = ["Robbin Bouwmeester", "Ralf Gabriels"]
@@ -217,6 +216,7 @@ def __init__(
         deeplc_retrain=False,
         predict_ccs=False,
         n_epochs=20,
+        single_model_mode=True,
     ):
         # if a config file is defined overwrite standard parameters
         if config_file:
@@ -267,7 +267,10 @@ def __init__(
         if path_model:
             self.model = path_model
         else:
-            self.model = DEFAULT_MODELS
+            if single_model_mode:
+                self.model = DEFAULT_MODELS[0]
+            else:
+                self.model = DEFAULT_MODELS
 
         if f_extractor:
             self.f_extractor = f_extractor

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "deeplc"
-version = "2.2.32"
+version = "2.2.33"
 description = "DeepLC: Retention time prediction for (modified) peptides using Deep Learning."
 readme = "README.md"
 license = { file = "LICENSE" }