Allow for modification of featurization settings without a recompile
proteneer opened this issue · comments
Yutong Zhao commented
We'd want to be able to dynamically adjust:
const int MAX_ATOM_TYPES = 4;
const int NUM_R_Rs = 16;
const int RADIAL_FEATURE_SIZE = MAX_ATOM_TYPES * NUM_R_Rs;
const float R_eta = 16;
const float R_Rc = 4.6;
const float A_Rc = 3.1;
const float A_eta = 6.0;
const float A_zeta = 8.0;
const int NUM_A_THETAS = 8;
const int NUM_A_RS = 4;
const int ANGULAR_FEATURE_SIZE = NUM_A_RS * NUM_A_THETAS * (MAX_ATOM_TYPES * (MAX_ATOM_TYPES+1) / 2);
const int TOTAL_FEATURE_SIZE = RADIAL_FEATURE_SIZE + ANGULAR_FEATURE_SIZE;
__device__ const float R_Rs[NUM_R_Rs] = {...};
__device__ const float A_thetas[NUM_A_THETAS] = {...}
};
__device__ const float A_Rs[NUM_A_RS] = {...};
And be able to support multiple atom types without a recompile
Yutong Zhao commented
Partially implemented. Still need a recompile for performance reasons.