[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
deepmodeling · Apr 19, 2024 · 46911c1 · 46911c1
1 parent b49d91d
commit 46911c1
Show file tree

Hide file tree

Showing 2 changed files with 75 additions and 25 deletions.
diff --git a/source/api_cc/tests/test_deeppot_dpa_pt.cc b/source/api_cc/tests/test_deeppot_dpa_pt.cc
@@ -25,15 +25,15 @@ class TestInferDeepPotDpaPt : public ::testing::Test {
                                   3.51,  2.51, 2.60, 4.27,  3.22, 1.56};
   std::vector<int> atype = {0, 0, 0, 0, 0, 0};
   std::vector<VALUETYPE> box = {13., 0., 0., 0., 13., 0., 0., 0., 13.};
-  std::vector<VALUETYPE> expected_e = {
--92.764905689986, -186.094047026640, -186.076093742681, -92.655789598697,
-      -185.718629663486};
+  std::vector<VALUETYPE> expected_e = {-92.764905689986, -186.094047026640,
+                                       -186.076093742681, -92.655789598697,
+                                       -185.718629663486};
   std::vector<VALUETYPE> expected_f = {
--6.014285454688, -0.117415862256, 0.909976406194,  -0.058755844443,
-      -0.589966016072, -0.235278171532, 0.483870488636,  0.338301034169,
+      -6.014285454688, -0.117415862256, 0.909976406194, -0.058755844443,
+      -0.589966016072, -0.235278171532, 0.483870488636, 0.338301034169,
       -0.538259022526, 5.229560416553};
   std::vector<VALUETYPE> expected_v = {
-        -10.354386415497, 0.920140248533,   6.499718669934,  -16.258335886103,
+      -10.354386415497, 0.920140248533,   6.499718669934,  -16.258335886103,
       0.067297469207,   -0.575195264098,  4.392295016061,  -0.338241970141,
       -0.835516051852,  -14.851643816437, 0.033098659297,  -1.061263863927,
       2.374008409869,   -0.016149388418,  0.170055485103,  8.600268264426,

diff --git a/source/lmp/tests/test_lammps_dpa_pt.py b/source/lmp/tests/test_lammps_dpa_pt.py
@@ -33,16 +33,26 @@
 # this is as the same as python and c++ tests, test_deeppot_a.py
 expected_ae = np.array(
     [
--92.764905689986, -186.094047026640, -186.076093742681, -92.655789598697,
-      -185.718629663486
+        -92.764905689986,
+        -186.094047026640,
+        -186.076093742681,
+        -92.655789598697,
+        -185.718629663486,
     ]
 )
 expected_e = np.sum(expected_ae)
 expected_f = np.array(
     [
--6.014285454688, -0.117415862256, 0.909976406194,  -0.058755844443,
-      -0.589966016072, -0.235278171532, 0.483870488636,  0.338301034169,
-      -0.538259022526, 5.229560416553
+        -6.014285454688,
+        -0.117415862256,
+        0.909976406194,
+        -0.058755844443,
+        -0.589966016072,
+        -0.235278171532,
+        0.483870488636,
+        0.338301034169,
+        -0.538259022526,
+        5.229560416553,
     ]
 ).reshape(6, 3)
 
@@ -59,20 +69,60 @@
 
 expected_v = -np.array(
     [
-        -10.354386415497, 0.920140248533,   6.499718669934,  -16.258335886103,
-      0.067297469207,   -0.575195264098,  4.392295016061,  -0.338241970141,
-      -0.835516051852,  -14.851643816437, 0.033098659297,  -1.061263863927,
-      2.374008409869,   -0.016149388418,  0.170055485103,  8.600268264426,
-      -0.027869254689,  0.691937433336,   6.169225730997,  0.244831791298,
-      0.034831047240,   12.137933736936,  0.115779703815,  0.522653171179,
-      -10.043154308105, -0.213524051977,  -0.159862489647, 27.897569062860,
-      0.850893105913,   -7.167280545513,  6.502654913608,  0.019020688297,
-      -0.452832699108,  -8.392512895479,  0.032993026742,  0.099452385425,
-      4.585903488998,   -0.087008504902,  0.195331013424,  -4.461738874082,
-      -0.410332961015,  0.302227770306,   6.852403864252,  0.649592712208,
-      -0.468543024604,  5.650128346142,   -0.619456389363, 1.329581340420,
-      1.047976610548,   -0.169940826454,  0.360848206024,  -1.578382279577,
-      0.224806207264,   -0.471006970793
+        -10.354386415497,
+        0.920140248533,
+        6.499718669934,
+        -16.258335886103,
+        0.067297469207,
+        -0.575195264098,
+        4.392295016061,
+        -0.338241970141,
+        -0.835516051852,
+        -14.851643816437,
+        0.033098659297,
+        -1.061263863927,
+        2.374008409869,
+        -0.016149388418,
+        0.170055485103,
+        8.600268264426,
+        -0.027869254689,
+        0.691937433336,
+        6.169225730997,
+        0.244831791298,
+        0.034831047240,
+        12.137933736936,
+        0.115779703815,
+        0.522653171179,
+        -10.043154308105,
+        -0.213524051977,
+        -0.159862489647,
+        27.897569062860,
+        0.850893105913,
+        -7.167280545513,
+        6.502654913608,
+        0.019020688297,
+        -0.452832699108,
+        -8.392512895479,
+        0.032993026742,
+        0.099452385425,
+        4.585903488998,
+        -0.087008504902,
+        0.195331013424,
+        -4.461738874082,
+        -0.410332961015,
+        0.302227770306,
+        6.852403864252,
+        0.649592712208,
+        -0.468543024604,
+        5.650128346142,
+        -0.619456389363,
+        1.329581340420,
+        1.047976610548,
+        -0.169940826454,
+        0.360848206024,
+        -1.578382279577,
+        0.224806207264,
+        -0.471006970793,
     ]
 ).reshape(6, 9)
 expected_v2 = -np.array(