Skip to content

Commit 24f812e

Browse files
janoshjanosh
committed
improve TestCRESTOutput readability
1 parent 6e74192 commit 24f812e

File tree

1 file changed

+1
-43
lines changed

1 file changed

+1
-43
lines changed

‎pymatgen/io/xtb/tests/test_outputs.py

Lines changed: 1 addition & 43 deletions
Original file line numberDiff line numberDiff line change
@@ -34,49 +34,7 @@ class TestCRESTOutput(PymatgenTest):
3434

3535
def test_all(self):
3636
expected_cmd_options = {"g": "H2O", "c": "2"}
37-
expected_energies = [
38-
[
39-
"-13.66580",
40-
"-13.66580",
41-
"-13.66580",
42-
"-13.66580",
43-
"-13.66580",
44-
"-13.66580",
45-
"-13.66580",
46-
"-13.66580",
47-
"-13.66580",
48-
"-13.66580",
49-
],
50-
[
51-
"-13.66479",
52-
"-13.66479",
53-
"-13.66479",
54-
"-13.66479",
55-
"-13.66479",
56-
"-13.66479",
57-
"-13.66479",
58-
"-13.66479",
59-
"-13.66479",
60-
"-13.66479",
61-
"-13.66479",
62-
"-13.66479",
63-
"-13.66479",
64-
"-13.66479",
65-
"-13.66479",
66-
"-13.66479",
67-
"-13.66479",
68-
"-13.66479",
69-
"-13.66479",
70-
"-13.66479",
71-
"-13.66479",
72-
"-13.66479",
73-
"-13.66479",
74-
"-13.66479",
75-
"-13.66479",
76-
"-13.66479",
77-
"-13.66479",
78-
],
79-
]
37+
expected_energies = [["-13.66580"] * 10, ["-13.66479"] * 27]
8038
expected_sorted_structures = [[], []]
8139
for f in os.listdir(expected_output_dir):
8240
if f.endswith("xyz") and "_r" in f:

0 commit comments

Comments
 (0)