add nep ref test data

autoatml · Jan 19, 2025 · e05d68f · e05d68f
1 parent 63c039f
commit e05d68f
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diff --git a/tests/test_data/nep/LiCl/inputs/nep.in b/tests/test_data/nep/LiCl/inputs/nep.in
@@ -0,0 +1,19 @@
+version  4
+type  2 Li Cl
+type_weight  0.5 1.0
+model_type   0
+prediction  0
+cutoff  6 5
+n_max  4 4
+basis_size  8 8
+l_max  4 2 1
+neuron   80
+lambda_1  0
+lambda_e  1.0
+lambda_f  1.0
+lambda_v  0.1
+force_delta  0
+batch  100
+population  60
+generation  100
+zbl  2
diff --git a/tests/test_data/nep/LiCl/inputs/test.xyz b/tests/test_data/nep/LiCl/inputs/test.xyz
diff --git a/tests/test_data/nep/LiCl/inputs/train.xyz b/tests/test_data/nep/LiCl/inputs/train.xyz
diff --git a/tests/test_data/nep/LiCl/outputs/energy_test.out b/tests/test_data/nep/LiCl/outputs/energy_test.out
@@ -0,0 +1,6 @@
+-3.7929 -3.77952
+-3.80781 -3.81057
+-3.81506 -3.81813
+-3.79303 -3.77989
+-3.8151 -3.81841
+-3.80827 -3.80685
diff --git a/tests/test_data/nep/LiCl/outputs/force_test.out b/tests/test_data/nep/LiCl/outputs/force_test.out
diff --git a/tests/test_data/nep/LiCl/outputs/loss.out b/tests/test_data/nep/LiCl/outputs/loss.out
@@ -0,0 +1 @@
+100     0.08925    0.01805    0.02123    0.00551      0.04530      0.07175      0.00798      0.04446      0.10015      
diff --git a/tests/test_data/nep/LiCl/outputs/nep.in b/tests/test_data/nep/LiCl/outputs/nep.in
@@ -0,0 +1,17 @@
+version  4
+type  2 Li Cl
+type_weight  0.5 1.0
+model_type   0
+prediction  0
+cutoff  8 4
+n_max  4 4
+basis_size  8 8
+l_max  4 2 0
+neuron   30
+lambda_e  1.0
+lambda_f  1.0
+lambda_v  0.1
+force_delta  0
+batch  100
+population  50
+generation  100
Original file line number	Diff line number	Diff line change
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		100 0.08925 0.01805 0.02123 0.00551 0.04530 0.07175 0.00798 0.04446 0.10015