renamed to surfaxe

SMTG-Bham · Sep 29, 2020 · 025e39a · 025e39a
1 parent 78e622f
commit 025e39a
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Showing 10 changed files with 6 additions and 6 deletions.
diff --git a/examples/analysis/analysis_example.ipynb b/examples/analysis/analysis_example.ipynb
@@ -13,7 +13,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from slabbystabby import analysis as a"
+    "from surfaxe import analysis as a"
    ]
   },
   {

diff --git a/examples/convergence/convergence_example.ipynb b/examples/convergence/convergence_example.ipynb
@@ -14,7 +14,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from slabbystabby import convergence as c"
+    "from surfaxe import convergence as c"
    ]
   },
   {

diff --git a/examples/generation/generation_example.ipynb b/examples/generation/generation_example.ipynb
@@ -13,7 +13,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from slabbystabby import generation as g"
+    "from surfaxe import generation as g"
    ]
   },
   {

diff --git a/setup.py b/setup.py
@@ -15,7 +15,7 @@
 
 if __name__ == "__main__":
     setup(
-      name='slabbystabby',
+      name='surfaxe',
       version='0.1',
       description='Dealing with slabs for first principles calculations of surfaces',
       long_description=open(os.path.join(module_dir, 'README.md')).read(),
@@ -24,7 +24,7 @@
       author='Katarina Brlec',
       author_email='[email protected]',
       license='MIT',
-      packages=['slabbystabby'],
+      packages=['surfaxe'],
       zip_safe=False,
       install_requires=['scipy', 'numpy', 'spglib', 'pymatgen','pandas'],
       classifiers=[

diff --git a/slabbystabby/__pycache__/__init__.cpython-37.pyc b/slabbystabby/__pycache__/__init__.cpython-37.pyc
diff --git a/slabbystabby/__pycache__/creation.cpython-37.pyc b/slabbystabby/__pycache__/creation.cpython-37.pyc
diff --git a/slabbystabby/__init__.py → surfaxe/__init__.py b/slabbystabby/__init__.py → surfaxe/__init__.py
diff --git a/slabbystabby/analysis.py → surfaxe/analysis.py b/slabbystabby/analysis.py → surfaxe/analysis.py
@@ -297,7 +297,7 @@ def simple_nn(start, elements, end=None, ox_states=None, nn_method=CrystalNN(),
         elif type(ox_states) is list:
             end_struc.add_oxidation_state_by_site(ox_states)
         else:
-            end_struc.add_oxidation_state_by_guess
+            end_struc.add_oxidation_state_by_guess(max_sites=-1)
 
         # Get the bonded end structure
         bonded_end = nn_method.get_bonded_structure(end_struc)

diff --git a/slabbystabby/convergence.py → surfaxe/convergence.py b/slabbystabby/convergence.py → surfaxe/convergence.py
diff --git a/slabbystabby/generation.py → surfaxe/generation.py b/slabbystabby/generation.py → surfaxe/generation.py