Merge branch 'autoatml:main' into include_autoplex_docker

README.md

@@ -51,7 +51,7 @@ curl -O https://www.mtg.msm.cam.ac.uk/files/airss-0.9.3.tgz; tar -xf airss-0.9.3
 
 # Contributing guidelines
 
-Please follow the [contributing guidelines](docs/dev/contributing.md)!
+Please follow the [contributing guidelines](https://autoatml.github.io/autoplex/dev/contributing.html)!
 
 # Workflow overview
 

autoplex/data/rss/flows.py

@@ -117,8 +117,8 @@ def initial_rss(
     fit_kwargs : dict, optional
         Additional arguments for the machine learning fit. Default is None.
 
-    Output
-    ------
+    Returns
+    -------
     - test_error: float
         The test error of the fitted MLIP.
     - pre_database_dir: str

autoplex/fitting/common/utils.py

@@ -277,8 +277,8 @@ def jace_fitting(
         optional dictionary with parameters for ace fitting with keys same as
         mlip-defaults.json.
 
-    Tuneable hyperparameters:
-    -------------------------
+    Keyword Arguments
+    -----------------
     order: int
         order of ACE.
     totaldegree: int
@@ -461,8 +461,8 @@ def nequip_fitting(
         optional dictionary with parameters for nequip fitting with keys same as
         mlip-defaults.json.
 
-    Tuneable hyperparameters:
-    -------------------------
+    Keyword Arguments
+    -----------------
     r_max: float
         cutoff radius in length units
     num_layers: int
@@ -733,8 +733,8 @@ def m3gnet_fitting(
         optional dictionary with parameters for m3gnet fitting with keys same as
         mlip-defaults.json.
 
-    Tuneable hyperparameters:
-    -------------------------
+    Keyword Arguments
+    -----------------
     exp_name: str
         Name of the experiment, used for saving model checkpoints and logs.
     results_dir: str
@@ -1106,8 +1106,8 @@ def mace_fitting(
         optional dictionary with parameters for mace fitting with keys same as
         mlip-defaults.json.
 
-    Tuneable hyperparameters:
-    -------------------------
+    Keyword Arguments
+    -----------------
     model: str
         type of model to be trained
     config_type_weights: str

docs/index.md

@@ -24,7 +24,6 @@ dev/contributing
 :hidden:
 about/changelog
 about/contributors
-about/contributing
 about/license
 ```
 

docs/user/index.md

@@ -3,9 +3,6 @@ Getting started
 ```{include} ../../README.md
 ---
 start-line: 3
-end-line: 52
+end-line: 54
 ---
-```
-# Contributing guidelines
-
-Please follow the [contributing guidelines](../dev/contributing.md)!
+```