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use CMakeLists.txt file that ships with PACE library

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this sets the necessary define so that the compilation hack is no longer needed
This commit is contained in:
Axel Kohlmeyer
2022-09-25 17:55:11 -04:00
parent cb92a1553c
commit d34d5139cb
2 changed files with 3 additions and 19 deletions
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6
src/ML-PACE/pair_pace_extrapolation.cpp
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@ -212,10 +212,8 @@ 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) {
//FIXME: need an updated PACE library URL since this currently fails compiling
// extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade;
}
if (flag_compute_extrapolation_grade)
extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade;
Array2D<DOUBLE_TYPE> &neighbours_forces =
(flag_compute_extrapolation_grade ? aceimpl->ace->neighbours_forces