fix

deepmodeling · Nov 6, 2024 · 35e0d83 · 35e0d83
1 parent d0cc5f9
commit 35e0d83
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Showing 2 changed files with 7 additions and 7 deletions.
diff --git a/dpdata/plugins/abacus.py b/dpdata/plugins/abacus.py
@@ -20,9 +20,9 @@
 @Format.register("stru")
 class AbacusSTRUFormat(Format):
     def from_system(self, file_name, **kwargs):
-        data = dpdata.abacus.scf.get_frame(file_name)
+        data = dpdata.abacus.scf.get_frame_from_stru(file_name)
         register_mag_data(data)
-        return dpdata.abacus.scf.get_frame_from_stru(file_name)
+        return data
 
     def to_system(self, data, file_name: FileType, frame_idx=0, **kwargs):
         """Dump the system into ABACUS STRU format file.

diff --git a/tests/abacus.scf/stru_test b/tests/abacus.scf/stru_test
@@ -22,11 +22,11 @@ Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
 C
 0.0
 1
-5.192682633809 4.557725978258 4.436846615358 1 1 1
+5.192682633809 4.557725978258 4.436846615358 1 1 1 mag 0.000000000000 0.000000000000 0.000000000000
 H
 0.0
 4
-5.416431453540 4.011298860305 3.511161492417 0 0 0
-4.131588222365 4.706745191323 4.431136645083 1 0 1
-5.630930319126 5.521640894956 4.450356541303 1 0 1
-5.499851012568 4.003388899277 5.342621842622 0 1 1
+5.416431453540 4.011298860305 3.511161492417 0 0 0 mag 0.000000000000 0.000000000000 0.000000000000
+4.131588222365 4.706745191323 4.431136645083 1 0 1 mag 0.000000000000 0.000000000000 0.000000000000
+5.630930319126 5.521640894956 4.450356541303 1 0 1 mag 0.000000000000 0.000000000000 0.000000000000
+5.499851012568 4.003388899277 5.342621842622 0 1 1 mag 0.000000000000 0.000000000000 0.000000000000