From a6d178194e5a8055b5c7ca22cd656a5ffcd778c7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Aug 2023 10:59:31 -0400 Subject: [PATCH 01/13] use consistent names and capitalization in comments --- src/ASPHERE/pair_ylz.cpp | 2 +- src/ASPHERE/pair_ylz.h | 2 +- src/GPU/amoeba_convolution_gpu.cpp | 2 +- src/GPU/amoeba_convolution_gpu.h | 2 +- src/GPU/pair_amoeba_gpu.cpp | 2 +- src/GPU/pair_amoeba_gpu.h | 2 +- src/GPU/pair_hippo_gpu.cpp | 2 +- src/GPU/pair_hippo_gpu.h | 2 +- src/KOKKOS/grid3d_kokkos.cpp | 2 +- src/KOKKOS/mliap_data_kokkos.cpp | 2 +- src/KOKKOS/mliap_data_kokkos.h | 2 +- src/KOKKOS/mliap_descriptor_kokkos.h | 2 +- src/KOKKOS/mliap_descriptor_so3_kokkos.cpp | 2 +- src/KOKKOS/mliap_descriptor_so3_kokkos.h | 2 +- src/KOKKOS/mliap_model_kokkos.h | 2 +- src/KOKKOS/mliap_model_linear_kokkos.cpp | 2 +- src/KOKKOS/mliap_model_linear_kokkos.h | 2 +- src/KOKKOS/mliap_model_python_kokkos.cpp | 2 +- src/KOKKOS/mliap_model_python_kokkos.h | 2 +- src/KOKKOS/mliap_so3_kokkos.cpp | 2 +- src/KOKKOS/mliap_so3_kokkos.h | 2 +- src/KOKKOS/pair_mliap_kokkos.cpp | 2 +- src/KOKKOS/pair_mliap_kokkos.h | 2 +- src/compute_property_grid.cpp | 2 +- src/compute_property_grid.h | 2 +- src/dump_grid.cpp | 2 +- src/dump_grid.h | 2 +- src/dump_grid_vtk.cpp | 2 +- src/dump_grid_vtk.h | 2 +- src/fix_ave_grid.cpp | 2 +- src/fix_ave_grid.h | 2 +- src/grid2d.cpp | 2 +- src/grid2d.h | 2 +- src/grid3d.cpp | 2 +- 34 files changed, 34 insertions(+), 34 deletions(-) diff --git a/src/ASPHERE/pair_ylz.cpp b/src/ASPHERE/pair_ylz.cpp index a1b4ce703a..0d0c8b9ee0 100644 --- a/src/ASPHERE/pair_ylz.cpp +++ b/src/ASPHERE/pair_ylz.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/pair_ylz.h b/src/ASPHERE/pair_ylz.h index af5a09cc24..117f9bae62 100644 --- a/src/ASPHERE/pair_ylz.h +++ b/src/ASPHERE/pair_ylz.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/amoeba_convolution_gpu.cpp b/src/GPU/amoeba_convolution_gpu.cpp index 908c9e409c..c9a809e3c3 100644 --- a/src/GPU/amoeba_convolution_gpu.cpp +++ b/src/GPU/amoeba_convolution_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/amoeba_convolution_gpu.h b/src/GPU/amoeba_convolution_gpu.h index 4286f2155f..418f756128 100644 --- a/src/GPU/amoeba_convolution_gpu.h +++ b/src/GPU/amoeba_convolution_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_amoeba_gpu.cpp b/src/GPU/pair_amoeba_gpu.cpp index 8b3cf2cfea..1621e1f5b6 100644 --- a/src/GPU/pair_amoeba_gpu.cpp +++ b/src/GPU/pair_amoeba_gpu.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_amoeba_gpu.h b/src/GPU/pair_amoeba_gpu.h index 75f0d26336..c90339585b 100644 --- a/src/GPU/pair_amoeba_gpu.h +++ b/src/GPU/pair_amoeba_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_hippo_gpu.cpp b/src/GPU/pair_hippo_gpu.cpp index 256b4088d8..59a95619d7 100644 --- a/src/GPU/pair_hippo_gpu.cpp +++ b/src/GPU/pair_hippo_gpu.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_hippo_gpu.h b/src/GPU/pair_hippo_gpu.h index 50f362bafc..5f36d6e71f 100644 --- a/src/GPU/pair_hippo_gpu.h +++ b/src/GPU/pair_hippo_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/grid3d_kokkos.cpp b/src/KOKKOS/grid3d_kokkos.cpp index 01aee810be..9a82e0157d 100644 --- a/src/KOKKOS/grid3d_kokkos.cpp +++ b/src/KOKKOS/grid3d_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_data_kokkos.cpp b/src/KOKKOS/mliap_data_kokkos.cpp index a2a8743c66..d0da48a282 100644 --- a/src/KOKKOS/mliap_data_kokkos.cpp +++ b/src/KOKKOS/mliap_data_kokkos.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_data_kokkos.h b/src/KOKKOS/mliap_data_kokkos.h index f641085c6a..de05545f67 100644 --- a/src/KOKKOS/mliap_data_kokkos.h +++ b/src/KOKKOS/mliap_data_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_descriptor_kokkos.h b/src/KOKKOS/mliap_descriptor_kokkos.h index cb02a81648..075f0e9fed 100644 --- a/src/KOKKOS/mliap_descriptor_kokkos.h +++ b/src/KOKKOS/mliap_descriptor_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp b/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp index de6404b691..ff9e5d2aa6 100644 --- a/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp +++ b/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_descriptor_so3_kokkos.h b/src/KOKKOS/mliap_descriptor_so3_kokkos.h index 2d15924fe8..6676b60004 100644 --- a/src/KOKKOS/mliap_descriptor_so3_kokkos.h +++ b/src/KOKKOS/mliap_descriptor_so3_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_model_kokkos.h b/src/KOKKOS/mliap_model_kokkos.h index 792bad4e48..72077f5988 100644 --- a/src/KOKKOS/mliap_model_kokkos.h +++ b/src/KOKKOS/mliap_model_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_model_linear_kokkos.cpp b/src/KOKKOS/mliap_model_linear_kokkos.cpp index 14166ab3cd..b294dad294 100644 --- a/src/KOKKOS/mliap_model_linear_kokkos.cpp +++ b/src/KOKKOS/mliap_model_linear_kokkos.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_model_linear_kokkos.h b/src/KOKKOS/mliap_model_linear_kokkos.h index 829e3c4039..dde97aa87e 100644 --- a/src/KOKKOS/mliap_model_linear_kokkos.h +++ b/src/KOKKOS/mliap_model_linear_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_model_python_kokkos.cpp b/src/KOKKOS/mliap_model_python_kokkos.cpp index 6bfc58057c..7d5e0abe91 100644 --- a/src/KOKKOS/mliap_model_python_kokkos.cpp +++ b/src/KOKKOS/mliap_model_python_kokkos.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_model_python_kokkos.h b/src/KOKKOS/mliap_model_python_kokkos.h index a223cafd9d..4f56ecb0ab 100644 --- a/src/KOKKOS/mliap_model_python_kokkos.h +++ b/src/KOKKOS/mliap_model_python_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_so3_kokkos.cpp b/src/KOKKOS/mliap_so3_kokkos.cpp index bfdf4af0aa..1fb5ffb52e 100644 --- a/src/KOKKOS/mliap_so3_kokkos.cpp +++ b/src/KOKKOS/mliap_so3_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_so3_kokkos.h b/src/KOKKOS/mliap_so3_kokkos.h index 164fb3b24d..2c8d663132 100644 --- a/src/KOKKOS/mliap_so3_kokkos.h +++ b/src/KOKKOS/mliap_so3_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_mliap_kokkos.cpp b/src/KOKKOS/pair_mliap_kokkos.cpp index d19d81e314..a1e3228011 100644 --- a/src/KOKKOS/pair_mliap_kokkos.cpp +++ b/src/KOKKOS/pair_mliap_kokkos.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_mliap_kokkos.h b/src/KOKKOS/pair_mliap_kokkos.h index 1acac6bf24..55fde19c14 100644 --- a/src/KOKKOS/pair_mliap_kokkos.h +++ b/src/KOKKOS/pair_mliap_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_property_grid.cpp b/src/compute_property_grid.cpp index 2b8df955ef..99bdc0d3c4 100644 --- a/src/compute_property_grid.cpp +++ b/src/compute_property_grid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_property_grid.h b/src/compute_property_grid.h index 8a0ef63090..f27096042d 100644 --- a/src/compute_property_grid.h +++ b/src/compute_property_grid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_grid.cpp b/src/dump_grid.cpp index 3c10aa9083..8e3a2977cf 100644 --- a/src/dump_grid.cpp +++ b/src/dump_grid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_grid.h b/src/dump_grid.h index 019553264c..cd5eee0b9e 100644 --- a/src/dump_grid.h +++ b/src/dump_grid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_grid_vtk.cpp b/src/dump_grid_vtk.cpp index 8c74024485..eff3c55cf7 100644 --- a/src/dump_grid_vtk.cpp +++ b/src/dump_grid_vtk.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_grid_vtk.h b/src/dump_grid_vtk.h index 4f4da3fd4e..31d49b04ff 100644 --- a/src/dump_grid_vtk.h +++ b/src/dump_grid_vtk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp index 039c656fab..8b391a08b5 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_ave_grid.h b/src/fix_ave_grid.h index 326adb9f0b..39a38089e8 100644 --- a/src/fix_ave_grid.h +++ b/src/fix_ave_grid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/grid2d.cpp b/src/grid2d.cpp index 013d4b398b..74fd105ec0 100644 --- a/src/grid2d.cpp +++ b/src/grid2d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/grid2d.h b/src/grid2d.h index 6c1cca5f9d..43316baad8 100644 --- a/src/grid2d.h +++ b/src/grid2d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/grid3d.cpp b/src/grid3d.cpp index 16c8d9cded..c6cff3f317 100644 --- a/src/grid3d.cpp +++ b/src/grid3d.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - LAMMPS Development team: developers@lammps.org + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains From cc9dee5ecdc0f3c56bacf7b2df87b624bddf7869 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Aug 2023 11:00:05 -0400 Subject: [PATCH 02/13] use references instead of copies when looping over list of selected fixes --- src/EXTRA-COMPUTE/compute_stress_cartesian.cpp | 2 +- src/GRANULAR/fix_damping_cundall.cpp | 2 +- src/INTEL/fix_nvt_sllod_intel.cpp | 2 +- src/KOKKOS/fix_nvt_sllod_kokkos.cpp | 2 +- src/OPENMP/fix_nvt_sllod_omp.cpp | 2 +- src/REPLICA/fix_alchemy.cpp | 2 +- src/fix_deform.cpp | 2 +- src/fix_nvt_sllod.cpp | 2 +- 8 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index 0380acbb82..e1bc6bcd91 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -136,7 +136,7 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg // check for variable box dimension int box_incompatible = 0; - for (auto ifix : modify->get_fix_list()) { + for (auto &ifix : modify->get_fix_list()) { if (((dir1 == 0) && (ifix->box_change & Fix::BOX_CHANGE_X)) || ((dir1 == 1) && (ifix->box_change & Fix::BOX_CHANGE_Y)) || ((dir1 == 2) && (ifix->box_change & Fix::BOX_CHANGE_Z))) diff --git a/src/GRANULAR/fix_damping_cundall.cpp b/src/GRANULAR/fix_damping_cundall.cpp index f5ef24c3cc..cf17e91050 100644 --- a/src/GRANULAR/fix_damping_cundall.cpp +++ b/src/GRANULAR/fix_damping_cundall.cpp @@ -120,7 +120,7 @@ void FixDampingCundall::init() } bool fflag = false; - for (auto ifix : modify->get_fix_list()) { + for (auto &ifix : modify->get_fix_list()) { if (fflag && (comm->me == 0) && (ifix->setmask() & POST_FORCE)) error->warning(FLERR, "Fix {} alters forces after fix damping/cundall", ifix->id); if (ifix == this) fflag = true; diff --git a/src/INTEL/fix_nvt_sllod_intel.cpp b/src/INTEL/fix_nvt_sllod_intel.cpp index eb04d65a83..404a3aff33 100644 --- a/src/INTEL/fix_nvt_sllod_intel.cpp +++ b/src/INTEL/fix_nvt_sllod_intel.cpp @@ -83,7 +83,7 @@ void FixNVTSllodIntel::init() auto deform = modify->get_fix_by_style("^deform"); if (deform.size() < 1) error->all(FLERR,"Using fix nvt/sllod/intel with no fix deform defined"); - for (auto ifix : deform) { + for (auto &ifix : deform) { auto f = dynamic_cast(ifix); if (f && (f->remapflag != Domain::V_REMAP)) error->all(FLERR,"Using fix nvt/sllod/intel with inconsistent fix deform remap option"); diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp index 69ffdcd684..bd65a6965e 100644 --- a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp +++ b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp @@ -91,7 +91,7 @@ void FixNVTSllodKokkos::init() if (deform.size() < 1) this->error->all(FLERR,"Using fix nvt/sllod/kk with no fix deform defined"); - for (auto ifix : deform) { + for (auto &ifix : deform) { auto f = dynamic_cast(ifix); if (f && (f->remapflag != Domain::V_REMAP)) this->error->all(FLERR,"Using fix ntv/sllod/kk with inconsistent fix deform remap option"); diff --git a/src/OPENMP/fix_nvt_sllod_omp.cpp b/src/OPENMP/fix_nvt_sllod_omp.cpp index 5e880da7a3..700b264b9f 100644 --- a/src/OPENMP/fix_nvt_sllod_omp.cpp +++ b/src/OPENMP/fix_nvt_sllod_omp.cpp @@ -90,7 +90,7 @@ void FixNVTSllodOMP::init() auto deform = modify->get_fix_by_style("^deform"); if (deform.size() < 1) error->all(FLERR,"Using fix nvt/sllod/omp with no fix deform defined"); - for (auto ifix : deform) { + for (auto &ifix : deform) { auto f = dynamic_cast(ifix); if (f && (f->remapflag != Domain::V_REMAP)) error->all(FLERR,"Using fix nvt/sllod/omp with inconsistent fix deform remap option"); diff --git a/src/REPLICA/fix_alchemy.cpp b/src/REPLICA/fix_alchemy.cpp index 4b29da5250..2fe4417161 100644 --- a/src/REPLICA/fix_alchemy.cpp +++ b/src/REPLICA/fix_alchemy.cpp @@ -196,7 +196,7 @@ void FixAlchemy::init() synchronize_box(domain, samerank); sync_box = 0; - for (auto ifix : modify->get_fix_list()) + for (const auto &ifix : modify->get_fix_list()) if (ifix->box_change) sync_box = 1; } diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index 1243fef79a..02aaae5940 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -609,7 +609,7 @@ void FixDeform::init() rfix.clear(); - for (auto ifix : modify->get_fix_list()) + for (auto &ifix : modify->get_fix_list()) if (ifix->rigid_flag) rfix.push_back(ifix); } diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp index 7e3e8788fe..306d56388b 100644 --- a/src/fix_nvt_sllod.cpp +++ b/src/fix_nvt_sllod.cpp @@ -85,7 +85,7 @@ void FixNVTSllod::init() auto deform = modify->get_fix_by_style("^deform"); if (deform.size() < 1) error->all(FLERR,"Using fix {} with no fix deform defined", style); - for (auto ifix : deform) { + for (auto &ifix : deform) { auto f = dynamic_cast(ifix); if (f && (f->remapflag != Domain::V_REMAP)) error->all(FLERR,"Using fix {} with inconsistent fix deform remap option", style); From 3f5898a241a9d9622e932a371be31391dd81705e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Aug 2023 14:28:23 -0400 Subject: [PATCH 03/13] flag development branch --- src/version.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/version.h b/src/version.h index 15d6002fd4..572a274053 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1,2 @@ #define LAMMPS_VERSION "2 Aug 2023" +#define LAMMPS_UPDATE "Development" From cefb38a0006dd5d5e21b925b93521904634febb0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Aug 2023 14:30:21 -0400 Subject: [PATCH 04/13] update package list for Windows with MSVC --- cmake/presets/windows.cmake | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index aa9a4656af..9655134e7f 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -32,6 +32,7 @@ set(WIN_PACKAGES INTERLAYER KSPACE LEPTON + MACHDYN MANIFOLD MANYBODY MC @@ -45,6 +46,7 @@ set(WIN_PACKAGES MOLECULE MOLFILE OPENMP + OPT ORIENT PERI PHONON From fbf0bad3b5970be328e5b72362cba1ddace05136 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Aug 2023 14:30:32 -0400 Subject: [PATCH 05/13] correct sort order --- cmake/presets/most.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 00c74c81b8..2356e24764 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -24,8 +24,8 @@ set(ALL_PACKAGES DPD-REACT DPD-SMOOTH DRUDE - ELECTRODE EFF + ELECTRODE EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX From 0446bdfc00ef910762654212cb755fc11cc0aedd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Aug 2023 21:56:04 -0400 Subject: [PATCH 06/13] work around C++17 issue in AWPMD package --- lib/awpmd/ivutils/include/wavepacket.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/awpmd/ivutils/include/wavepacket.h b/lib/awpmd/ivutils/include/wavepacket.h index 5a787f0809..24e849c880 100644 --- a/lib/awpmd/ivutils/include/wavepacket.h +++ b/lib/awpmd/ivutils/include/wavepacket.h @@ -23,7 +23,7 @@ class WavePacket; ///\en Template for v=der operation in \ref Wavepacket::int2phys_der() template -struct eq_second : public binary_function { +struct eq_second { Type operator()(const Type& /* _Left */, const Type& _Right) const{ return _Right; } @@ -31,7 +31,7 @@ struct eq_second : public binary_function { ///\en Template for v=-der operation in \ref Wavepacket::int2phys_der() template -struct eq_minus_second : public binary_function { +struct eq_minus_second { Type operator()(const Type& /* _Left */, const Type& _Right) const{ return -_Right; } From 7498739f980d0391ca8ac135ad8571803282063b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Aug 2023 21:56:35 -0400 Subject: [PATCH 07/13] work around build issue with cross-compiler --- tools/phonon/CMakeLists.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/phonon/CMakeLists.txt b/tools/phonon/CMakeLists.txt index f3c3b8386c..00f3ee55d1 100644 --- a/tools/phonon/CMakeLists.txt +++ b/tools/phonon/CMakeLists.txt @@ -1,7 +1,7 @@ # Support Linux from Ubuntu 20.04LTS onward, CentOS 7.x (with EPEL), # macOS, MSVC 2019 (=Version 16) -cmake_minimum_required(VERSION 3.10) +cmake_minimum_required(VERSION 3.16) # set timestamp of downloaded files to that of archive if(POLICY CMP0135) @@ -100,7 +100,7 @@ if(USE_SPGLIB) -DCMAKE_OSX_ARCHITECTURES=${CMAKE_OSX_ARCHITECTURES_} -DCMAKE_OSX_DEPLOYMENT_TARGET=${CMAKE_OSX_DEPLOYMENT_TARGET} UPDATE_COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_CURRENT_SOURCE_DIR}/CMakeLists.spglib ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/src/spglib_build/CMakeLists.txt - INSTALL_COMMAND ${CMAKE_COMMAND} --build ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/src/spglib_build-build --target install + INSTALL_COMMAND ${CMAKE_COMMAND} --install ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/src/spglib_build-build --prefix ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext BUILD_BYPRODUCTS "${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/lib/${CMAKE_STATIC_LIBRARY_PREFIX}symspg${CMAKE_STATIC_LIBRARY_SUFFIX}" ) From 4e08e6cb4ca487639bd1a38caae181bfe57e0291 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Aug 2023 21:57:33 -0400 Subject: [PATCH 08/13] add support to build LAMMPS GUI zip package with cross compiler --- cmake/packaging/build_windows_cross_zip.sh | 31 +++++++++++++++------- tools/lammps-gui/CMakeLists.txt | 9 +++++++ 2 files changed, 30 insertions(+), 10 deletions(-) diff --git a/cmake/packaging/build_windows_cross_zip.sh b/cmake/packaging/build_windows_cross_zip.sh index 5659b84f74..ca2516249e 100755 --- a/cmake/packaging/build_windows_cross_zip.sh +++ b/cmake/packaging/build_windows_cross_zip.sh @@ -1,26 +1,37 @@ #!/bin/bash -vx APP_NAME=lammps-gui -DESTDIR=${PWD}/../LAMMPS_GUI +DESTDIR=${PWD}/LAMMPS_GUI +SYSROOT="$1" echo "Delete old files, if they exist" -rm -rvf ${DESTDIR} LAMMPS-Win10-amd64.zip +rm -rvf ${DESTDIR}/LAMMPS_GUI ${DESTDIR}/LAMMPS-Win10-amd64.zip echo "Create staging area for deployment and populate" DESTDIR=${DESTDIR} cmake --install . --prefix "/" -echo "Add required dependencies for Qt" -for dll in Qt5Core.dll Qt5Gui.dll Qt5Widgets.dll +echo "Copying required DLL files" +for dll in $(objdump -p *.exe *.dll | sed -n -e '/DLL Name:/s/^.*DLL Name: *//p' | sort | uniq) do \ - cp /usr/x86_64-w64-mingw32/sys-root/mingw/bin/${dll} ${DESTDIR}/bin/ + doskip=0 + for skip in ADVAPI32 CFGMGR32 KERNEL32 msvcrt ole32 PSAPI WSOCK32 liblammps + do \ + test ${dll} = ${skip}.dll && doskip=1 + done + test ${doskip} -eq 1 && continue + test -f ${DESTDIR}/bin/${dll} || cp -v ${SYSROOT}/bin/${dll} ${DESTDIR}/bin done -for dir in styles platforms imageformats + +echo "Copy required Qt plugins" +mkdir -p ${DESTDIR}/qt5plugins +for plugin in imageformats platforms styles do \ - mkdir -p ${DESTDIR}/${dir} - cp -r /usr/x86_64-w64-mingw32/sys-root/mingw/lib/qt5/plugins/${dir}/*.dll ${DESTDIR}/${dir} + cp -r ${SYSROOT}/lib/qt5/plugins/${plugin} ${DESTDIR}/qt5plugins/ done -pushd .. +cat > ${DESTDIR}/bin/qt.conf < TYPE BIN) + add_custom_target(zip + COMMAND sh -vx ${LAMMPS_DIR}/cmake/packaging/build_windows_cross_zip.sh ${CMAKE_INSTALL_PREFIX} + DEPENDS lmp lammps-gui + COMMENT "Create zip file with windows binaries" + BYPRODUCT LAMMPS-Win10-amd64.zip + WORKING_DIRECTORY ${CMAKE_BINARY_DIR}) elseif(CMAKE_SYSTEM_NAME STREQUAL "Linux") install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR}) install(CODE [[ From a10aab440fc097bd926d2fae04c23d1894466823 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Aug 2023 22:09:36 -0400 Subject: [PATCH 09/13] report LAMMPS GUI build choices in CMake config summary --- cmake/CMakeLists.txt | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index dfa5277715..18ad8255ef 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -1022,6 +1022,14 @@ endif() if(BUILD_LAMMPS_SHELL) message(STATUS "<<< Building LAMMPS Shell >>>") endif() +if(BUILD_LAMMPS_GUI) + message(STATUS "<<< Building LAMMPS GUI >>>") + if(LAMMPS_GUI_USE_PLUGIN) + message(STATUS "Loading LAMMPS library as plugin at run time") + else() + message(STATUS "Linking LAMMPS library at compile time") + endif() +endif() if(ENABLE_TESTING) message(STATUS "<<< Building Unit Tests >>>") if(ENABLE_COVERAGE) From cf6866d5e6d9362dc38a279fe196306c015113cf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Aug 2023 22:42:50 -0400 Subject: [PATCH 10/13] improve message in about LAMMPS dialog --- tools/lammps-gui/lammpsgui.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 3902e89abb..58dff4f49c 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -539,13 +539,13 @@ void LammpsGui::about() { std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION; if (lammps.has_plugin()) { - version += " - LAMMPS linked dynamically"; + version += " - LAMMPS library loaded as plugin"; if (!plugin_path.empty()) { version += " from file "; version += plugin_path; } } else { - version += " - LAMMPS linked statically"; + version += " - LAMMPS library linked to executable"; } std::string info = "LAMMPS is currently running. LAMMPS config info not available."; From 2ea1c78376239406ec79412a8c10a314abfba52b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 4 Aug 2023 02:24:52 -0400 Subject: [PATCH 11/13] cosmetic --- cmake/packaging/build_windows_cross_zip.sh | 2 +- src/fix_efield.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/packaging/build_windows_cross_zip.sh b/cmake/packaging/build_windows_cross_zip.sh index ca2516249e..f557351fbe 100755 --- a/cmake/packaging/build_windows_cross_zip.sh +++ b/cmake/packaging/build_windows_cross_zip.sh @@ -21,7 +21,7 @@ do \ test ${doskip} -eq 1 && continue test -f ${DESTDIR}/bin/${dll} || cp -v ${SYSROOT}/bin/${dll} ${DESTDIR}/bin done - + echo "Copy required Qt plugins" mkdir -p ${DESTDIR}/qt5plugins for plugin in imageformats platforms styles diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp index d01a498d39..9132904b80 100644 --- a/src/fix_efield.cpp +++ b/src/fix_efield.cpp @@ -89,7 +89,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) : if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error); region = domain->get_region_by_id(arg[iarg + 1]); - if (!region) error->all(FLERR, "Region {} for fix efield does not exist", arg[iarg + 1]); + if (!region) error->all(FLERR, "Region {} for fix {} does not exist", arg[iarg + 1], style); idregion = utils::strdup(arg[iarg + 1]); iarg += 2; } else if (strcmp(arg[iarg], "energy") == 0) { From 8eb7f56491003aec136e2152608f0f34c054e93d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 4 Aug 2023 04:17:01 -0400 Subject: [PATCH 12/13] be more thorough and complete about including all required dll files --- cmake/packaging/build_windows_cross_zip.sh | 35 +++++++++++++++++++--- tools/lammps-gui/CMakeLists.txt | 2 ++ 2 files changed, 33 insertions(+), 4 deletions(-) diff --git a/cmake/packaging/build_windows_cross_zip.sh b/cmake/packaging/build_windows_cross_zip.sh index f557351fbe..d02b9cf761 100755 --- a/cmake/packaging/build_windows_cross_zip.sh +++ b/cmake/packaging/build_windows_cross_zip.sh @@ -1,4 +1,4 @@ -#!/bin/bash -vx +#!/bin/bash APP_NAME=lammps-gui DESTDIR=${PWD}/LAMMPS_GUI @@ -10,11 +10,15 @@ rm -rvf ${DESTDIR}/LAMMPS_GUI ${DESTDIR}/LAMMPS-Win10-amd64.zip echo "Create staging area for deployment and populate" DESTDIR=${DESTDIR} cmake --install . --prefix "/" +# no static libs needed +rm -rvf ${DESTDIR}/lib +# but the LAMMPS lib + echo "Copying required DLL files" for dll in $(objdump -p *.exe *.dll | sed -n -e '/DLL Name:/s/^.*DLL Name: *//p' | sort | uniq) do \ doskip=0 - for skip in ADVAPI32 CFGMGR32 KERNEL32 msvcrt ole32 PSAPI WSOCK32 liblammps + for skip in ADVAPI32 CFGMGR32 GDI32 KERNEL32 MPR NETAPI32 PSAPI SHELL32 USER32 USERENV UxTheme VERSION WS2_32 WSOCK32 d3d11 dwmapi liblammps msvcrt_ole32 do \ test ${dll} = ${skip}.dll && doskip=1 done @@ -29,9 +33,32 @@ do \ cp -r ${SYSROOT}/lib/qt5/plugins/${plugin} ${DESTDIR}/qt5plugins/ done +echo "Check dependencies of DLL files" +for dll in $(objdump -p ${DESTDIR}/bin/*.dll ${DESTDIR}/qt5plugins/*/*.dll | sed -n -e '/DLL Name:/s/^.*DLL Name: *//p' | sort | uniq) +do \ + doskip=0 + for skip in ADVAPI32 CFGMGR32 GDI32 KERNEL32 MPR NETAPI32 PSAPI SHELL32 USER32 USERENV UxTheme VERSION WS2_32 WSOCK32 d3d11 dwmapi liblammps msvcrt_ole32 + do \ + test ${dll} = ${skip}.dll && doskip=1 + done + test ${doskip} -eq 1 && continue + test -f ${DESTDIR}/bin/${dll} || cp -v ${SYSROOT}/bin/${dll} ${DESTDIR}/bin +done + +for dll in $(objdump -p ${DESTDIR}/bin/*.dll ${DESTDIR}/qt5plugins/*/*.dll | sed -n -e '/DLL Name:/s/^.*DLL Name: *//p' | sort | uniq) +do \ + doskip=0 + for skip in ADVAPI32 CFGMGR32 GDI32 KERNEL32 MPR NETAPI32 PSAPI SHELL32 USER32 USERENV UxTheme VERSION WS2_32 WSOCK32 d3d11 dwmapi liblammps msvcrt_ole32 + do \ + test ${dll} = ${skip}.dll && doskip=1 + done + test ${doskip} -eq 1 && continue + test -f ${DESTDIR}/bin/${dll} || cp -v ${SYSROOT}/bin/${dll} ${DESTDIR}/bin +done + cat > ${DESTDIR}/bin/qt.conf < TYPE BIN) install(FILES $ TYPE BIN) + install(FILES $ TYPE BIN) add_custom_target(zip COMMAND sh -vx ${LAMMPS_DIR}/cmake/packaging/build_windows_cross_zip.sh ${CMAKE_INSTALL_PREFIX} DEPENDS lmp lammps-gui From a6767c85b01e6afd0ef71736ffc1d9aa14dd4ea2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 4 Aug 2023 12:11:59 -0400 Subject: [PATCH 13/13] apply clang-format --- src/fix_update_special_bonds.cpp | 2 +- src/force.cpp | 10 +++++----- src/pair_buck_coul_cut.cpp | 6 +++--- src/pair_coul_cut.cpp | 4 ++-- src/pair_lj_cut_coul_cut.cpp | 4 ++-- src/read_data.cpp | 2 +- src/reset_atoms_id.cpp | 3 ++- src/thermo.cpp | 21 +++++++++++++-------- src/update.cpp | 4 ++-- 9 files changed, 31 insertions(+), 25 deletions(-) diff --git a/src/fix_update_special_bonds.cpp b/src/fix_update_special_bonds.cpp index dd12265e5d..159b2a1170 100644 --- a/src/fix_update_special_bonds.cpp +++ b/src/fix_update_special_bonds.cpp @@ -258,6 +258,6 @@ void FixUpdateSpecialBonds::write_restart(FILE *fp) pre_exchange(); if (comm->me == 0) { int size = 0; - fwrite(&size,sizeof(int),1,fp); + fwrite(&size, sizeof(int), 1, fp); } } diff --git a/src/force.cpp b/src/force.cpp index 347b3087cf..a135be8d69 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -346,7 +346,7 @@ Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { if (lmp->non_pair_suffix()) { - sflag = 1 + 2*lmp->pair_only_flag; + sflag = 1 + 2 * lmp->pair_only_flag; std::string estyle = style + "/" + lmp->non_pair_suffix(); if (bond_map->find(estyle) != bond_map->end()) { BondCreator &bond_creator = (*bond_map)[estyle]; @@ -414,7 +414,7 @@ Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { if (lmp->non_pair_suffix()) { - sflag = 1 + 2*lmp->pair_only_flag; + sflag = 1 + 2 * lmp->pair_only_flag; std::string estyle = style + "/" + lmp->non_pair_suffix(); if (angle_map->find(estyle) != angle_map->end()) { AngleCreator &angle_creator = (*angle_map)[estyle]; @@ -482,7 +482,7 @@ Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sfla { if (trysuffix && lmp->suffix_enable) { if (lmp->non_pair_suffix()) { - sflag = 1 + 2*lmp->pair_only_flag; + sflag = 1 + 2 * lmp->pair_only_flag; std::string estyle = style + "/" + lmp->non_pair_suffix(); if (dihedral_map->find(estyle) != dihedral_map->end()) { DihedralCreator &dihedral_creator = (*dihedral_map)[estyle]; @@ -550,7 +550,7 @@ Improper *Force::new_improper(const std::string &style, int trysuffix, int &sfla { if (trysuffix && lmp->suffix_enable) { if (lmp->non_pair_suffix()) { - sflag = 1 + 2*lmp->pair_only_flag; + sflag = 1 + 2 * lmp->pair_only_flag; std::string estyle = style + "/" + lmp->non_pair_suffix(); if (improper_map->find(estyle) != improper_map->end()) { ImproperCreator &improper_creator = (*improper_map)[estyle]; @@ -618,7 +618,7 @@ KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { if (lmp->non_pair_suffix()) { - sflag = 1 + 2*lmp->pair_only_flag; + sflag = 1 + 2 * lmp->pair_only_flag; std::string estyle = style + "/" + lmp->non_pair_suffix(); if (kspace_map->find(estyle) != kspace_map->end()) { KSpaceCreator &kspace_creator = (*kspace_map)[estyle]; diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index 369b77474f..933493eab6 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -477,8 +477,8 @@ double PairBuckCoulCut::single(int i, int j, int itype, int jtype, double rsq, d /* ---------------------------------------------------------------------- */ void PairBuckCoulCut::born_matrix(int i, int j, int itype, int jtype, double rsq, - double factor_coul, double factor_lj, double &dupair, - double &du2pair) + double factor_coul, double factor_lj, double &dupair, + double &du2pair) { double rinv, r2inv, r3inv, r6inv, r7inv, r8inv, r, rexp; double du_lj, du2_lj, du_coul, du2_coul; @@ -487,7 +487,7 @@ void PairBuckCoulCut::born_matrix(int i, int j, int itype, int jtype, double rsq double qqrd2e = force->qqrd2e; r = sqrt(rsq); - rexp = exp(-r*rhoinv[itype][jtype]); + rexp = exp(-r * rhoinv[itype][jtype]); r2inv = 1.0 / rsq; rinv = sqrt(r2inv); diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index f0a749baa8..806d7a1066 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -331,8 +331,8 @@ double PairCoulCut::single(int i, int j, int /*itype*/, int /*jtype*/, double rs /* ---------------------------------------------------------------------- */ void PairCoulCut::born_matrix(int i, int j, int /*itype*/, int /*jtype*/, double rsq, - double factor_coul, double /*factor_lj*/, double &dupair, - double &du2pair) + double factor_coul, double /*factor_lj*/, double &dupair, + double &du2pair) { double rinv, r2inv, r3inv; double du_coul, du2_coul; diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index e62e08ea4b..8e4e98a1ba 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -462,8 +462,8 @@ double PairLJCutCoulCut::single(int i, int j, int itype, int jtype, double rsq, /* ---------------------------------------------------------------------- */ void PairLJCutCoulCut::born_matrix(int i, int j, int itype, int jtype, double rsq, - double factor_coul, double factor_lj, double &dupair, - double &du2pair) + double factor_coul, double factor_lj, double &dupair, + double &du2pair) { double rinv, r2inv, r3inv, r6inv; double du_lj, du2_lj, du_coul, du2_coul; diff --git a/src/read_data.cpp b/src/read_data.cpp index e3087ae215..4b4602f1fc 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -2021,7 +2021,7 @@ void ReadData::pairIJcoeffs() if (eof) error->all(FLERR, "Unexpected end of data file"); if (tlabelflag && !lmap->is_complete(Atom::ATOM)) - error->all(FLERR,"Label map is incomplete: all types must be assigned a unique type label"); + error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label"); char *original = buf; for (i = 0; i < ntypes; i++) diff --git a/src/reset_atoms_id.cpp b/src/reset_atoms_id.cpp index 9e8ba3630d..a6382e6aee 100644 --- a/src/reset_atoms_id.cpp +++ b/src/reset_atoms_id.cpp @@ -43,7 +43,8 @@ static int compare_coords(const int, const int, void *); /* ---------------------------------------------------------------------- */ -ResetAtomsID::ResetAtomsID(LAMMPS *lmp) : Command(lmp) { +ResetAtomsID::ResetAtomsID(LAMMPS *lmp) : Command(lmp) +{ binlo = binhi = -1; } diff --git a/src/thermo.cpp b/src/thermo.cpp index 88ceb27f87..9f21146588 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -691,11 +691,12 @@ void Thermo::modify_params(int narg, char **arg) utils::bounds(FLERR, arg[iarg + 1], 1, nfield_initial, nlo, nhi, error); int icol = -1; for (int i = nlo - 1; i < nhi; i++) { - if (i < 0) icol = nfield_initial + i + 1; // doesn't happen currently - else icol = i; + if (i < 0) + icol = nfield_initial + i + 1; // doesn't happen currently + else + icol = i; if (icol < 0 || (icol >= nfield_initial)) - error->all(FLERR, "Invalid thermo_modify format argument: {}", - arg[iarg + 1]); + error->all(FLERR, "Invalid thermo_modify format argument: {}", arg[iarg + 1]); format_column_user[icol] = arg[iarg + 2]; } } else { @@ -1135,7 +1136,8 @@ void Thermo::check_temp(const std::string &keyword) error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init temperature", keyword); if (!temperature->is_initialized()) - error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword); + error->all(FLERR, "Thermo keyword {} cannot be invoked before initialization by a run", + keyword); if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) { temperature->compute_scalar(); temperature->invoked_flag |= Compute::INVOKED_SCALAR; @@ -1154,7 +1156,8 @@ void Thermo::check_pe(const std::string &keyword) error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init potential energy", keyword); if (!pe->is_initialized()) - error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword); + error->all(FLERR, "Thermo keyword {} cannot be invoked before initialization by a run", + keyword); if (!(pe->invoked_flag & Compute::INVOKED_SCALAR)) { pe->compute_scalar(); pe->invoked_flag |= Compute::INVOKED_SCALAR; @@ -1170,7 +1173,8 @@ void Thermo::check_press_scalar(const std::string &keyword) if (!pressure) error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword); if (!pressure->is_initialized()) - error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword); + error->all(FLERR, "Thermo keyword {} cannot be invoked before initialization by a run", + keyword); if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) { pressure->compute_scalar(); pressure->invoked_flag |= Compute::INVOKED_SCALAR; @@ -1186,7 +1190,8 @@ void Thermo::check_press_vector(const std::string &keyword) if (!pressure) error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword); if (!pressure->is_initialized()) - error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword); + error->all(FLERR, "Thermo keyword {} cannot be invoked before initialization by a run", + keyword); if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) { pressure->compute_vector(); pressure->invoked_flag |= Compute::INVOKED_VECTOR; diff --git a/src/update.cpp b/src/update.cpp index e6b97e5731..1074d8dcf6 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -362,7 +362,7 @@ void Update::new_integrate(char *style, int narg, char **arg, int trysuffix, int { if (trysuffix && lmp->suffix_enable) { if (lmp->non_pair_suffix()) { - sflag = 1 + 2*lmp->pair_only_flag; + sflag = 1 + 2 * lmp->pair_only_flag; std::string estyle = style + std::string("/") + lmp->non_pair_suffix(); if (integrate_map->find(estyle) != integrate_map->end()) { IntegrateCreator &integrate_creator = (*integrate_map)[estyle]; @@ -428,7 +428,7 @@ void Update::new_minimize(char *style, int /* narg */, char ** /* arg */, int tr { if (trysuffix && lmp->suffix_enable) { if (lmp->non_pair_suffix()) { - sflag = 1 + 2*lmp->pair_only_flag; + sflag = 1 + 2 * lmp->pair_only_flag; std::string estyle = style + std::string("/") + lmp->non_pair_suffix(); if (minimize_map->find(estyle) != minimize_map->end()) { MinimizeCreator &minimize_creator = (*minimize_map)[estyle];