diff --git a/src/ML-PACE/pair_pace_extrapolation.cpp b/src/ML-PACE/pair_pace_extrapolation.cpp index 907609b90f..26de937ddb 100644 --- a/src/ML-PACE/pair_pace_extrapolation.cpp +++ b/src/ML-PACE/pair_pace_extrapolation.cpp @@ -215,8 +215,8 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) // 'compute_atom' will update the `ace->e_atom` and `ace->neighbours_forces(jj, alpha)` arrays and max_gamma_grade if (flag_compute_extrapolation_grade) { - extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade; - ; + //FIXME: need an updated PACE library URL since this currently fails compiling + // extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade; } Array2D &neighbours_forces =