fix a bug in check_validity

doc/conf.py

@@ -23,9 +23,9 @@
 author = "Qiang Zhu, Scott Fredericks, Kevin Parrish"
 
 # The short X.Y version
-version = "0.6.8"
+version = "1.0.0"
 # The full version, including alpha/beta/rc tags
-release = "0.6.8"
+release = "1.0.0"
 
 # -- 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 ``0.6.8`` at `GitHub <https://github.com/qzhu2017/PyXtal>`_.
+The current version is ``1.0.0`` at `GitHub <https://github.com/qzhu2017/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

@@ -3471,7 +3471,7 @@ def check_validity(self, criteria, verbose=False):
                     # print(ele, cn1, option)
                     if cn1 not in cn2:
                         if verbose:
-                            strs = f"=====Invalid CN {ele:s} [{cn1:d}=>{cn2:d}]"
+                            strs = f"=====Invalid CN {ele:s} [{cn1:d}=>{cn2[0]:d}]"
                             strs += ", exclude ii: " + str(option)
                             print(strs)
                         return False

setup.py

@@ -1,24 +1,23 @@
 from distutils.core import setup
-from os import path
-
+#from os import path
 import setuptools  # noqa
 
-this_directory = path.abspath(path.dirname(__file__))
-with open(path.join(this_directory, "README.md"), encoding="utf-8") as f:
-    long_description = f.read()
+#this_directory = path.abspath(path.dirname(__file__))
+#with open(path.join(this_directory, "README.md"), encoding="utf-8") as f:
+#    long_description = f.read()
 
 with open("README.md") as fh:
     long_description = fh.read()
 
 setup(
     name="pyxtal",
     version="1.0.0",
-    author="Scott Fredericks, Qiang Zhu",
-    author_email="[email protected]",
+    author="Scott Fredericks, Kevin Parrish, Qiang Zhu",
+    author_email="[email protected]",
     description="Python code for generation of crystal structures based on symmetry constraints.",
     long_description=long_description,
     long_description_content_type="text/markdown",
-    url="https://github.com/qzhu2017/PyXtal",
+    url="https://github.com/MaterSim/PyXtal",
     packages=[
         "pyxtal",
         "pyxtal.database",