merge conflict

doc/conf.py

@@ -34,9 +34,9 @@ def __getattr__(cls, name):
 author = "Qiang Zhu, Scott Fredericks, Kevin Parrish"
 
 # The short X.Y version
-version = "1.0.3"
+version = "1.0.4"
 # The full version, including alpha/beta/rc tags
-release = "1.0.3"
+release = "1.0.4"
 
 # -- General configuration ---------------------------------------------------
 

doc/index.rst

@@ -24,7 +24,7 @@ ab-initio generation of random crystal structures. It has the following features
 - Structural manipulation via symmetry relation (both subgroup and supergroup)
 - Geometry optimization from built-in and external optimization methods
 
-The current version is ``1.0.3`` at `GitHub <https://github.com/MaterSim/PyXtal>`_.
+The current version is ``1.0.4`` at `GitHub <https://github.com/MaterSim/PyXtal>`_.
 It is available for use under the MIT license. Expect updates upon request by
 `Qiang Zhu\'s group <https://qzhu2017.github.io>`_ at the
 University of North Carolina at Charlotte.

pyxtal/__init__.py

@@ -3840,7 +3840,6 @@ def resymmetrize(self, tol=1e-3):
         Useful to identify a higher space group symmetry
 
         Args:
-
             tol (float): the tolerance value for symmetry finder
         """
 
@@ -3851,10 +3850,20 @@ def resymmetrize(self, tol=1e-3):
 
     def from_prototype(self, prototype):
         """
-        A shortcut to load template structures for quick testing
+        Load a template structure based on a prototype name for quick testing.
 
         Args:
-            prototype (str): 'diamond', 'graphite', .etc
+            prototype (str): Name of the crystal structure prototype to load.
+                Supported ('diamond', 'graphite': 'a-cristobalite', .etc)
+
+        Example:
+            self.from_prototype('diamond')
+            self.from_prototype('graphite')
+
+        Notes:
+            This method acts as a shortcut to quickly generate known crystals
+            by loading the space group, Wyckoff positions, lattice parameters,
+            and atomic species.
         """
 
         if prototype == 'graphite':