Upadte tests to initialize node value storage

Don't always reuse

src/python/__init__.py

@@ -111,6 +111,8 @@ def generate_phi_0_from_csv(
     exprs = list([col.split("(")[0] for col in columns])
     units = list([get_unit(col) for col in columns])
 
+    initialize_values_arr(len(train_inds), len(leave_out_inds), len(columns))
+
     test_values = df.to_numpy().T[:, leave_out_inds]
     values = df.to_numpy().T[:, train_inds]
     feat_ind = 0

src/python/bindings_docstring_keyed.cpp

@@ -32,6 +32,7 @@ void sisso::register_all()
     sisso::feature_creation::node::registerSixPowNode();
 
     def("phi_selected_from_file", &str2node::phi_selected_from_file_py);
+    def("initialize_values_arr", &node_value_arrs::initialize_values_arr);
 }
 
 void sisso::feature_creation::registerFeatureSpace()

tests/test_feat_generation/test_abs_diff_node.py

-from cpp_sisso import FeatureNode, AddNode, SubNode, AbsDiffNode, Unit
+from cpp_sisso import (
+    FeatureNode,
+    AddNode,
+    SubNode,
+    AbsDiffNode,
+    Unit,
+    initialize_values_arr,
+)
 
 import numpy as np
 
@@ -8,6 +15,7 @@ class InvalidFeatureMade(Exception):
 
 
 def test_abs_diff_node():
+    initialize_values_arr(90, 10, 4)
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 

tests/test_feat_generation/test_abs_node.py

-from cpp_sisso import FeatureNode, AbsNode, AbsDiffNode, Unit
+from cpp_sisso import FeatureNode, AbsNode, AbsDiffNode, Unit, initialize_values_arr
 
 import numpy as np
 
@@ -8,6 +8,7 @@ class InvalidFeatureMade(Exception):
 
 
 def test_abs_node():
+    initialize_values_arr(90, 10, 2)
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 

tests/test_feat_generation/test_add_node.py

-from cpp_sisso import FeatureNode, AddNode, SubNode, Unit
+from cpp_sisso import FeatureNode, AddNode, SubNode, Unit, initialize_values_arr
 
 import numpy as np
 
@@ -8,6 +8,7 @@ class InvalidFeatureMade(Exception):
 
 
 def test_add_node():
+    initialize_values_arr(90, 10, 4)
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 

tests/test_feat_generation/test_cb_node.py

-from cpp_sisso import FeatureNode, InvNode, SqNode, CbNode, SixPowNode, CbrtNode, Unit
+from cpp_sisso import (
+    FeatureNode,
+    InvNode,
+    SqNode,
+    CbNode,
+    SixPowNode,
+    CbrtNode,
+    Unit,
+    initialize_values_arr,
+)
 
 import numpy as np
 
@@ -8,6 +17,7 @@ class InvalidFeatureMade(Exception):
 
 
 def test_cube_node():
+    initialize_values_arr(90, 10, 2)
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 

tests/test_feat_generation/test_cbrt_node.py

@@ -7,6 +7,7 @@ from cpp_sisso import (
     SqrtNode,
     CbrtNode,
     Unit,
+    initialize_values_arr,
 )
 
 import numpy as np
@@ -17,6 +18,7 @@ class InvalidFeatureMade(Exception):
 
 
 def test_cbrt_node():
+    initialize_values_arr(90, 10, 2)
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 

tests/test_feat_generation/test_cos_node.py

-from cpp_sisso import FeatureNode, SinNode, CosNode, Unit
+from cpp_sisso import FeatureNode, SinNode, CosNode, Unit, initialize_values_arr
 
 import numpy as np
 
@@ -8,6 +8,7 @@ class InvalidFeatureMade(Exception):
 
 
 def test_cos_node():
+    initialize_values_arr(90, 10, 3)
     data_1 = np.random.randint(0, 10000, 90) * 2.0 * np.pi
     test_data_1 = np.random.randint(0, 10000, 10) * 2.0 * np.pi
 

tests/test_feat_generation/test_div_node.py

-from cpp_sisso import FeatureNode, MultNode, DivNode, InvNode, Unit
+from cpp_sisso import (
+    FeatureNode,
+    MultNode,
+    DivNode,
+    InvNode,
+    Unit,
+    initialize_values_arr,
+)
 
 import numpy as np
 
@@ -8,6 +15,7 @@ class InvalidFeatureMade(Exception):
 
 
 def test_div_node():
+    initialize_values_arr(90, 10, 5)
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 

tests/test_feat_generation/test_exp_node.py

-from cpp_sisso import FeatureNode, ExpNode, NegExpNode, LogNode, AddNode, SubNode, Unit
+from cpp_sisso import (
+    FeatureNode,
+    ExpNode,
+    NegExpNode,
+    LogNode,
+    AddNode,
+    SubNode,
+    Unit,
+    initialize_values_arr,
+)
 
 import numpy as np
 
@@ -8,6 +17,8 @@ class InvalidFeatureMade(Exception):
 
 
 def test_exp_node():
+    initialize_values_arr(90, 10, 3)
+
     data_1 = np.random.random(90) + 1e-10
     test_data_1 = np.random.random(10) + 1e-10
 

tests/test_feat_generation/test_inv_node.py

-from cpp_sisso import FeatureNode, ExpNode, NegExpNode, DivNode, InvNode, Unit
+from cpp_sisso import (
+    FeatureNode,
+    ExpNode,
+    NegExpNode,
+    DivNode,
+    InvNode,
+    Unit,
+    initialize_values_arr,
+)
 
 import numpy as np
 
@@ -8,6 +16,8 @@ class InvalidFeatureMade(Exception):
 
 
 def test_inv_node():
+    initialize_values_arr(90, 10, 4)
+
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 

tests/test_feat_generation/test_log_node.py

@@ -12,6 +12,7 @@ from cpp_sisso import (
     SqrtNode,
     CbrtNode,
     Unit,
+    initialize_values_arr,
 )
 
 import numpy as np
@@ -22,6 +23,8 @@ class InvalidFeatureMade(Exception):
 
 
 def test_log_node():
+    initialize_values_arr(90, 10, 3)
+
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 

tests/test_feat_generation/test_mult_node.py

-from cpp_sisso import FeatureNode, MultNode, DivNode, InvNode, Unit
+from cpp_sisso import (
+    FeatureNode,
+    MultNode,
+    DivNode,
+    InvNode,
+    Unit,
+    initialize_values_arr,
+)
 
 import numpy as np
 
@@ -8,6 +15,8 @@ class InvalidFeatureMade(Exception):
 
 
 def test_mult_node():
+    initialize_values_arr(90, 10, 4)
+
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 

tests/test_feat_generation/test_neg_exp_node.py

-from cpp_sisso import FeatureNode, ExpNode, NegExpNode, LogNode, AddNode, SubNode, Unit
+from cpp_sisso import (
+    FeatureNode,
+    ExpNode,
+    NegExpNode,
+    LogNode,
+    AddNode,
+    SubNode,
+    Unit,
+    initialize_values_arr,
+)
 
 import numpy as np
 
@@ -8,6 +17,8 @@ class InvalidFeatureMade(Exception):
 
 
 def test_neg_exp_node():
+    initialize_values_arr(90, 10, 3)
+
     data_1 = np.random.random(90) + 1e-10
     test_data_1 = np.random.random(10) + 1e-10
 

tests/test_feat_generation/test_sin_node.py

-from cpp_sisso import FeatureNode, SinNode, CosNode, Unit
+from cpp_sisso import FeatureNode, SinNode, CosNode, Unit, initialize_values_arr
 
 import numpy as np
 
@@ -8,6 +8,8 @@ class InvalidFeatureMade(Exception):
 
 
 def test_sin_node():
+    initialize_values_arr(90, 10, 3)
+
     data_1 = np.random.randint(0, 10000, 90) * (2.0) * np.pi + np.pi / 2.0
     test_data_1 = np.random.randint(0, 10000, 10) * (2.0) * np.pi + np.pi / 2.0
 

tests/test_feat_generation/test_six_pow_node.py

@@ -7,6 +7,7 @@ from cpp_sisso import (
     SqrtNode,
     CbrtNode,
     Unit,
+    initialize_values_arr,
 )
 
 import numpy as np
@@ -17,6 +18,8 @@ class InvalidFeatureMade(Exception):
 
 
 def test_six_pow_node():
+    initialize_values_arr(90, 10, 2)
+
     data_1 = np.random.random(90) * 1e1 + 1e-10
     test_data_1 = np.random.random(10) * 1e1 + 1e-10
 

tests/test_feat_generation/test_sq_node.py

-from cpp_sisso import FeatureNode, InvNode, SqNode, SqrtNode, Unit
+from cpp_sisso import (
+    FeatureNode,
+    InvNode,
+    SqNode,
+    SqrtNode,
+    Unit,
+    initialize_values_arr,
+)
 
 import numpy as np
 
@@ -7,7 +14,9 @@ class InvalidFeatureMade(Exception):
     pass
 
 
-def test_cube_node():
+def test_square_node():
+    initialize_values_arr(90, 10, 2)
+
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 
@@ -59,4 +68,4 @@ def test_cube_node():
 
 
 if __name__ == "__main__":
-    test_cube_node()
+    test_square_node()

tests/test_feat_generation/test_sqrt_node.py

@@ -7,6 +7,7 @@ from cpp_sisso import (
     SqrtNode,
     CbrtNode,
     Unit,
+    initialize_values_arr,
 )
 
 import numpy as np
@@ -17,6 +18,8 @@ class InvalidFeatureMade(Exception):
 
 
 def test_sqrt_node():
+    initialize_values_arr(90, 10, 2)
+
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 

tests/test_feat_generation/test_sub_node.py

-from cpp_sisso import FeatureNode, AddNode, SubNode, Unit
+from cpp_sisso import FeatureNode, AddNode, SubNode, Unit, initialize_values_arr
 
 import numpy as np
 
@@ -8,6 +8,8 @@ class InvalidFeatureMade(Exception):
 
 
 def test_sub_node():
+    initialize_values_arr(90, 10, 4)
+
     data_1 = np.random.random(90) * 1e4 + 1e-10
     test_data_1 = np.random.random(10) * 1e4 + 1e-10
 

tests/test_parameterize/test_param_add.py

+from cpp_sisso import FeatureNode, AddNode, SubNode, Unit
+
+import numpy as np
+
+
+class InvalidFeatureMade(Exception):
+    pass
+
+
+def test_param_add_node():
+    data_1 = np.random.random(90) * 1e2 + 1e-10
+    test_data_1 = np.random.random(10) * 1e2 + 1e-10
+
+    data_2 = np.random.random(90) * 1e2
+    test_data_2 = np.random.random(10) * 1e2
+
+    prop_alpha_b_c = -2.3 * (data_1 + 1.5 * data_2) - 1.2
+    prop_alpha_b = -2.3 * (data_1 + 1.5 * data_2)
+    prop_alpha_c = (data_1 + 1.5 * data_2) - 1.2
+    prop_alpha = data_1 + 1.5 * data_2
+
+
+if __name__ == "__main__":
+    test_param_add_node()