No variable transfer

2023-10-17 23:41:52 -06:00
parent 0fe621886e
commit 87fdff5874
5 changed files with 26 additions and 9 deletions
--- a/src/ML-IAP/mliap_model_python_couple.pyx
+++ b/src/ML-IAP/mliap_model_python_couple.pyx
@ -18,6 +18,7 @@ cdef extern from "mliap_data.h" namespace "LAMMPS_NS":
    cdef cppclass MLIAPData:
        # Array shapes
        int nlistatoms
+        int nlocalunified
        int ndescriptors

        # Input data
@ -103,7 +104,8 @@ cdef public void MLIAPPY_compute_gradients(MLIAPModelPython * c_model, MLIAPData
    model = retrieve(c_model)

    n_d = data.ndescriptors
-    n_a = data.nlistatoms
+    #n_a = data.nlistatoms
+    n_a = data.nlocalunified

    # Make numpy arrays from pointers
    beta_np = np.asarray(<double[:n_a,:n_d] > &data.betas[0][0])