From 477f78b28c329ff22b13973dc53c03ab6f39b18a Mon Sep 17 00:00:00 2001 From: Matt Bettencourt Date: Mon, 7 Apr 2025 08:42:57 +0200 Subject: [PATCH 1/2] Fixed invalid ref --- src/KOKKOS/mliap_model_kokkos.h | 1 + src/KOKKOS/mliap_model_python_kokkos.cpp | 6 ++++-- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/mliap_model_kokkos.h b/src/KOKKOS/mliap_model_kokkos.h index 360be42e17..557b611cb4 100644 --- a/src/KOKKOS/mliap_model_kokkos.h +++ b/src/KOKKOS/mliap_model_kokkos.h @@ -35,6 +35,7 @@ template class MLIAPModelKokkos : protected Pointers { void set_k_coeffelem() { + if ( model->coeffelem == nullptr ) return; double **tmp = nullptr; memoryKK->create_kokkos(k_coeffelem, tmp, model->nelements, model->nparams, "MLIAPModelKokkos::coeffelem"); diff --git a/src/KOKKOS/mliap_model_python_kokkos.cpp b/src/KOKKOS/mliap_model_python_kokkos.cpp index 1b010cc286..a1ee6e2671 100644 --- a/src/KOKKOS/mliap_model_python_kokkos.cpp +++ b/src/KOKKOS/mliap_model_python_kokkos.cpp @@ -76,9 +76,11 @@ MLIAPModelPythonKokkos::MLIAPModelPythonKokkos(LAMMPS *lmp, char *co PyList_Append(py_path, PyUnicode_FromString(potentials_path)); } PyGILState_Release(gstate); - if (coefffilename) read_coeffs(coefffilename); + if (coefffilename) { + read_coeffs(coefffilename); + MLIAPModelKokkos::set_k_coeffelem(); + } - if (coefffilename) MLIAPModelKokkos::set_k_coeffelem(); nonlinearflag = 1; } From ef875b5973fb49b45315543b186ef30041c176ee Mon Sep 17 00:00:00 2001 From: Matt Bettencourt Date: Mon, 7 Apr 2025 14:16:49 +0200 Subject: [PATCH 2/2] fixed whitespace --- src/KOKKOS/mliap_model_kokkos.h | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/mliap_model_kokkos.h b/src/KOKKOS/mliap_model_kokkos.h index 557b611cb4..7645c3cf20 100644 --- a/src/KOKKOS/mliap_model_kokkos.h +++ b/src/KOKKOS/mliap_model_kokkos.h @@ -35,7 +35,8 @@ template class MLIAPModelKokkos : protected Pointers { void set_k_coeffelem() { - if ( model->coeffelem == nullptr ) return; + if ( model->coeffelem == nullptr ) + return; double **tmp = nullptr; memoryKK->create_kokkos(k_coeffelem, tmp, model->nelements, model->nparams, "MLIAPModelKokkos::coeffelem");