Merge pull request #24 from ZLI-afk/devel

fix left-hand coords bugs of fcc 110 direction
deepmodeling · Jul 13, 2022 · b00f46a · b00f46a
2 parents a64a536 + 8200dca
commit b00f46a
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/dpgen/auto_test/Gamma.py b/dpgen/auto_test/Gamma.py
@@ -209,7 +209,7 @@ def return_direction(self):
         dict_directions = {
             '100/010': [(0,1,0), (0,0,1), (1,0,0)],
             '110/111': [(-1,1,1), (1,-1,1), (1,1,0)],
-            '111/110': [(-1,1,0), (1,1,-2), (1,1,1)],
+            '111/110': [(-1,1,0), (-1,-1,2), (1,1,1)],
             '111/112': [(1,1,-2), (-1,1,0), (1,1,1)],
             '112/111': [(-1,-1,1), (1,-1,0), (1,1,2)],
             '123/111': [(-1,-1,1), (2,-1,0), (1,2,3)]

diff --git a/tests/auto_test/test_gamma.py b/tests/auto_test/test_gamma.py
@@ -37,7 +37,7 @@ def setUp(self):
                     "type": "gamma",
                     "lattice_type": "fcc",
                     "miller_index": [1, 1, 1],
-                    "displace_direction": [1, 1, 2],
+                    "displace_direction": [1, 1, 0],
                     "min_supercell_size": [1, 1, 10],
                     "min_vacuum_size": 10,
                     "add_fix": ["true", "true", "false"],