uniq_atom_name -> uniq_atom_names

deepmodeling · Feb 26, 2022 · 898a856 · 898a856
1 parent a6c6606
commit 898a856
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Showing 3 changed files with 7 additions and 7 deletions.
diff --git a/dpdata/plugins/vasp.py b/dpdata/plugins/vasp.py
@@ -3,7 +3,7 @@
 import dpdata.vasp.outcar
 import numpy as np
 from dpdata.format import Format
-from dpdata.utils import sort_atom_names, uniq_atom_name
+from dpdata.utils import sort_atom_names, uniq_atom_names
 
 @Format.register("poscar")
 @Format.register("contcar")
@@ -15,7 +15,7 @@ def from_system(self, file_name, **kwargs):
         with open(file_name) as fp:
             lines = [line.rstrip('\n') for line in fp]
         data = dpdata.vasp.poscar.to_system_data(lines)
-        data = uniq_atom_name(data)
+        data = uniq_atom_names(data)
         return data
 
     def to_system(self, data, file_name, frame_idx=0, **kwargs):
@@ -73,7 +73,7 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs):
             for ii in range(data['cells'].shape[0]):
                 vol = np.linalg.det(np.reshape(data['cells'][ii], [3, 3]))
                 data['virials'][ii] *= v_pref * vol
-        data = uniq_atom_name(data)
+        data = uniq_atom_names(data)
         return data
 
 
@@ -105,5 +105,5 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs):
         for ii in range(data['cells'].shape[0]):
             vol = np.linalg.det(np.reshape(data['cells'][ii], [3, 3]))
             data['virials'][ii] *= v_pref * vol
-        data = uniq_atom_name(data)
+        data = uniq_atom_names(data)
         return data
diff --git a/dpdata/utils.py b/dpdata/utils.py
@@ -67,7 +67,7 @@ def sort_atom_names(data, type_map=None):
     data['atom_types'] = np.argsort(idx)[data['atom_types']]
     return data
 
-def uniq_atom_name(data):
+def uniq_atom_names(data):
     """
     Make the atom names uniq. For example
     ['O', 'H', 'O', 'H', 'O'] -> ['O', 'H']

diff --git a/tests/test_vasp_outcar.py b/tests/test_vasp_outcar.py
@@ -3,7 +3,7 @@
 import unittest
 from context import dpdata
 from comp_sys import CompLabeledSys, IsPBC
-from dpdata.utils import uniq_atom_name
+from dpdata.utils import uniq_atom_names
 
 class TestVaspOUTCAR(unittest.TestCase, CompLabeledSys, IsPBC):
     def setUp (self) :
@@ -76,7 +76,7 @@ def test(self):
         data['atom_names'] = ['O', 'H', 'O', 'H']
         data['atom_types'] = np.array([0, 1, 2, 3, 3, 2, 1], dtype=int)
 
-        data = uniq_atom_name(data)
+        data = uniq_atom_names(data)
         self.assertEqual(list(data['atom_types']),
                          [0, 1, 0, 1, 1, 0, 1])
         self.assertEqual(list(data['atom_names']),