update pytest for xTBMD NPT_I simulation

robinzyb · Nov 16, 2023 · 0e69094 · 0e69094
1 parent 1fae663
commit 0e69094
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diff --git a/tests/test_dpdata/test_labeledsys.py b/tests/test_dpdata/test_labeledsys.py
@@ -15,6 +15,7 @@
     "tests/test_dpdata/v7.1/aimd",
     "tests/test_dpdata/v7.1/aimd_virial",
     "tests/test_dpdata/v7.1/aimd_virial_in_output",
+    "tests/test_dpdata/v9.1/xTBmd_npt_i",
     "tests/test_dpdata/v2022.1/aimd",
     "tests/test_dpdata/v2023.1/aimd_nvt",
     "tests/test_dpdata/v2023.1/aimd_npt_f"

diff --git a/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/set.000/box.npy b/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/set.000/box.npy
diff --git a/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/set.000/coord.npy b/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/set.000/coord.npy
diff --git a/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/set.000/energy.npy b/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/set.000/energy.npy
diff --git a/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/set.000/force.npy b/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/set.000/force.npy
diff --git a/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/type.raw b/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/type.raw
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diff --git a/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/type_map.raw b/tests/test_dpdata/v9.1/xTBmd_npt_i/deepmd/type_map.raw
@@ -0,0 +1,2 @@
+H
+O