From 0ce25755cd29d419b97233f754c5183b5a1d87bb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Feb 2024 15:37:13 -0500 Subject: [PATCH] second round of include-what-you-use updates --- src/AMOEBA/amoeba_convolution.cpp | 3 - src/AMOEBA/pair_amoeba.h | 20 +++--- src/ATC/fix_atc.cpp | 8 ++- src/AWPMD/atom_vec_wavepacket.cpp | 2 + src/BPM/atom_vec_bpm_sphere.cpp | 3 - src/BPM/fix_update_special_bonds.cpp | 1 - src/CG-DNA/pair_oxdna_stk.cpp | 1 + src/CG-DNA/pair_oxrna2_stk.cpp | 1 + src/COLVARS/colvarproxy_lammps.cpp | 6 +- src/COLVARS/fix_colvars.cpp | 2 - src/DIELECTRIC/pppm_dielectric.cpp | 1 - src/DIELECTRIC/pppm_disp_dielectric.cpp | 2 + src/DPD-REACT/npair_half_bin_newton_ssa.cpp | 1 + src/DRUDE/fix_drude.cpp | 1 - src/DRUDE/fix_drude_transform.cpp | 1 - src/ELECTRODE/fix_electrode_conp.cpp | 1 + src/ELECTRODE/fix_electrode_conp.h | 1 - src/ELECTRODE/pppm_electrode.cpp | 1 + .../compute_composition_atom.cpp | 1 - .../compute_dipole_tip4p_chunk.cpp | 1 - .../compute_dipole_tip4p_chunk.h | 1 - src/EXTRA-COMPUTE/compute_rattlers_atom.cpp | 1 - src/EXTRA-COMPUTE/compute_slcsa_atom.cpp | 3 - src/EXTRA-FIX/fix_deform_pressure.cpp | 5 -- src/EXTRA-FIX/fix_efield_tip4p.cpp | 4 +- src/EXTRA-FIX/fix_nonaffine_displacement.cpp | 1 + src/EXTRA-FIX/fix_tmd.cpp | 1 + src/EXTRA-FIX/fix_wall_flow.cpp | 4 +- src/EXTRA-PAIR/pair_born_gauss.cpp | 2 - src/EXTRA-PAIR/pair_lj_cut_sphere.cpp | 3 - src/EXTRA-PAIR/pair_lj_expand_sphere.cpp | 2 - src/GRANULAR/fix_heat_flow.cpp | 4 +- src/GRANULAR/fix_wall_gran.cpp | 1 + src/GRANULAR/fix_wall_gran.h | 1 - src/GRANULAR/fix_wall_gran_region.cpp | 2 - src/GRANULAR/gran_sub_mod.cpp | 3 +- src/GRANULAR/gran_sub_mod.h | 62 +++++++++---------- src/GRANULAR/gran_sub_mod_damping.cpp | 2 + src/GRANULAR/gran_sub_mod_normal.cpp | 2 + src/GRANULAR/gran_sub_mod_rolling.cpp | 2 + src/GRANULAR/gran_sub_mod_tangential.cpp | 2 + src/GRANULAR/gran_sub_mod_twisting.cpp | 2 + src/GRANULAR/granular_model.cpp | 1 + src/GRANULAR/pair_granular.h | 1 - src/INTERLAYER/pair_aip_water_2dm.cpp | 3 - src/INTERLAYER/pair_ilp_tmd.h | 2 +- src/KOKKOS/atom_kokkos.cpp | 2 +- src/KOKKOS/atom_map_kokkos.cpp | 5 -- src/KOKKOS/atom_vec_atomic_kokkos.cpp | 1 - src/KOKKOS/atom_vec_bond_kokkos.cpp | 1 - src/KOKKOS/atom_vec_charge_kokkos.cpp | 1 - src/KOKKOS/atom_vec_dipole_kokkos.cpp | 1 - src/KOKKOS/atom_vec_full_kokkos.cpp | 1 - src/KOKKOS/atom_vec_hybrid_kokkos.cpp | 7 --- src/KOKKOS/atom_vec_kokkos.cpp | 1 - src/KOKKOS/atom_vec_sphere_kokkos.cpp | 3 - src/KOKKOS/atom_vec_spin_kokkos.cpp | 1 - src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp | 7 --- .../compute_composition_atom_kokkos.cpp | 10 --- src/KOKKOS/compute_coord_atom_kokkos.cpp | 2 - src/KOKKOS/compute_erotate_sphere_kokkos.cpp | 2 - .../compute_orientorder_atom_kokkos.cpp | 3 - src/KOKKOS/compute_reaxff_atom_kokkos.cpp | 4 -- src/KOKKOS/compute_temp_deform_kokkos.cpp | 1 - src/KOKKOS/compute_temp_kokkos.cpp | 2 - src/KOKKOS/dynamical_matrix_kokkos.cpp | 9 --- src/KOKKOS/fix_acks2_reaxff_kokkos.cpp | 2 - src/KOKKOS/fix_deform_kokkos.cpp | 2 - src/KOKKOS/fix_dt_reset_kokkos.cpp | 6 +- src/KOKKOS/fix_efield_kokkos.cpp | 2 - src/KOKKOS/fix_gravity_kokkos.cpp | 1 - src/KOKKOS/fix_langevin_kokkos.h | 1 - src/KOKKOS/fix_minimize_kokkos.cpp | 2 + src/KOKKOS/fix_momentum_kokkos.cpp | 3 - src/KOKKOS/fix_neigh_history_kokkos.cpp | 1 - src/KOKKOS/fix_nh_kokkos.cpp | 4 -- src/KOKKOS/fix_nve_kokkos.cpp | 2 - src/KOKKOS/fix_nve_sphere_kokkos.cpp | 3 +- src/KOKKOS/fix_nvt_kokkos.cpp | 2 - src/KOKKOS/fix_nvt_sllod_kokkos.cpp | 8 +-- src/KOKKOS/fix_property_atom_kokkos.cpp | 1 - src/KOKKOS/fix_qeq_reaxff_kokkos.cpp | 2 - src/KOKKOS/fix_reaxff_species_kokkos.cpp | 8 +-- src/KOKKOS/fix_rx_kokkos.cpp | 3 +- src/KOKKOS/fix_setforce_kokkos.cpp | 3 - src/KOKKOS/fix_shake_kokkos.cpp | 9 --- src/KOKKOS/fix_shardlow_kokkos.cpp | 1 - src/KOKKOS/fix_spring_self_kokkos.cpp | 7 --- src/KOKKOS/fix_temp_berendsen_kokkos.cpp | 3 - src/KOKKOS/fix_temp_rescale_kokkos.cpp | 3 - src/KOKKOS/fix_viscous_kokkos.cpp | 4 -- src/KOKKOS/fix_wall_flow_kokkos.cpp | 4 +- src/KOKKOS/fix_wall_flow_kokkos.h | 1 - src/KOKKOS/fix_wall_gran_kokkos.cpp | 1 - src/KOKKOS/fix_wall_lj93_kokkos.cpp | 2 +- src/KOKKOS/fix_wall_reflect_kokkos.cpp | 2 - src/KOKKOS/min_cg_kokkos.cpp | 11 ++-- src/KOKKOS/mliap_data_kokkos.cpp | 2 - src/KOKKOS/mliap_descriptor_so3_kokkos.cpp | 4 -- src/KOKKOS/mliap_model_linear_kokkos.cpp | 1 - src/KOKKOS/mliap_so3_kokkos.cpp | 1 - src/KOKKOS/nbin_ssa_kokkos.cpp | 5 +- src/KOKKOS/neigh_bond_kokkos.cpp | 1 + src/KOKKOS/neigh_bond_kokkos.h | 2 - src/KOKKOS/neighbor_kokkos.cpp | 3 - src/KOKKOS/npair_skip_kokkos.cpp | 1 - src/KOKKOS/pair_buck_coul_cut_kokkos.cpp | 2 - src/KOKKOS/pair_buck_kokkos.cpp | 2 - src/KOKKOS/pair_coul_cut_kokkos.cpp | 1 - src/KOKKOS/pair_coul_debye_kokkos.cpp | 4 -- src/KOKKOS/pair_coul_dsf_kokkos.cpp | 1 - src/KOKKOS/pair_coul_wolf_kokkos.cpp | 1 - src/KOKKOS/pair_hybrid_kokkos.cpp | 6 +- src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp | 2 - src/KOKKOS/pair_lj_cut_kokkos.cpp | 3 - src/KOKKOS/third_order_kokkos.cpp | 9 --- src/KOKKOS/verlet_kokkos.cpp | 1 - src/KSPACE/pppm.cpp | 2 - src/KSPACE/pppm_cg.cpp | 1 - src/LEPTON/angle_lepton.cpp | 2 + src/LEPTON/bond_lepton.cpp | 2 + src/LEPTON/dihedral_lepton.cpp | 1 + src/LEPTON/fix_wall_lepton.cpp | 2 + src/LEPTON/lepton_utils.cpp | 1 - src/LEPTON/pair_lepton.cpp | 4 +- src/LEPTON/pair_lepton_coul.cpp | 4 +- src/LEPTON/pair_lepton_sphere.cpp | 4 +- src/MACHDYN/fix_smd_wall_surface.cpp | 1 + src/MANYBODY/pair_meam_spline.cpp | 1 + src/MANYBODY/pair_meam_sw_spline.cpp | 1 + src/MANYBODY/pair_sw_angle_table.cpp | 1 - src/MC/fix_charge_regulation.cpp | 1 + src/MC/fix_gcmc.cpp | 1 + src/MC/fix_widom.cpp | 1 + src/MDI/fix_mdi_engine.cpp | 1 - src/MDI/fix_mdi_qm.cpp | 2 + src/MDI/fix_mdi_qmmm.cpp | 4 ++ src/MDI/mdi_engine.cpp | 2 - src/MDI/mdi_plugin.cpp | 2 - src/MEAM/pair_meam_ms.cpp | 1 + src/MESONT/angle_mesocnt.cpp | 1 + src/MESONT/bond_mesocnt.cpp | 1 - src/MESONT/pair_mesocnt.cpp | 4 +- src/ML-IAP/compute_mliap.cpp | 1 + src/ML-PACE/compute_pace.cpp | 5 -- src/ML-PACE/pair_pace_extrapolation.cpp | 5 +- src/ML-PACE/pair_pace_extrapolation.h | 1 - src/ML-SNAP/compute_sna_atom.cpp | 1 + src/MOLECULE/bond_gromos.cpp | 1 + src/MOLECULE/pair_tip4p_cut.cpp | 1 + src/MOLFILE/molfile_interface.cpp | 1 - src/OPENMP/angle_lepton_omp.cpp | 3 + src/OPENMP/bond_lepton_omp.cpp | 2 + src/OPENMP/dihedral_lepton_omp.cpp | 2 + src/OPENMP/fix_nh_omp.cpp | 1 - src/OPENMP/fix_rigid_nh_omp.cpp | 1 - src/OPENMP/npair_bin_omp.cpp | 2 + src/OPENMP/npair_multi_old_omp.cpp | 2 + src/OPENMP/npair_multi_omp.cpp | 2 + src/OPENMP/npair_nsq_omp.cpp | 2 + src/OPENMP/npair_respa_bin_omp.cpp | 2 + src/OPENMP/npair_respa_nsq_omp.cpp | 2 + src/OPENMP/pair_lepton_coul_omp.cpp | 2 + src/OPENMP/pair_lepton_omp.cpp | 4 +- src/OPENMP/pair_lepton_sphere_omp.cpp | 2 + src/OPENMP/pair_lj_expand_sphere_omp.cpp | 2 + src/OPENMP/pair_rebomos_omp.cpp | 1 - src/POEMS/fix_poems.cpp | 2 +- src/PTM/compute_ptm_atom.cpp | 1 - src/PTM/ptm_convex_hull_incremental.h | 1 - src/PYTHON/python_impl.cpp | 1 - src/QEQ/fix_qeq.cpp | 2 - src/REAXFF/compute_reaxff_atom.cpp | 2 +- src/REAXFF/fix_acks2_reaxff.cpp | 1 + src/REAXFF/reaxff_ffield.cpp | 1 - src/REPLICA/fix_alchemy.cpp | 1 - src/REPLICA/fix_pimd_langevin.cpp | 1 - src/REPLICA/temper.cpp | 1 - src/REPLICA/temper_npt.cpp | 1 - src/SMTBQ/pair_smatb.cpp | 1 + src/SMTBQ/pair_smatb_single.cpp | 1 + src/SMTBQ/pair_smtbq.cpp | 1 + src/SPIN/neb_spin.cpp | 1 + src/npair_halffull.cpp | 2 + src/npair_multi.cpp | 2 + src/npair_multi_old.cpp | 2 + src/npair_nsq.cpp | 2 + src/npair_respa_bin.cpp | 2 + src/npair_respa_nsq.cpp | 2 + src/replicate.cpp | 1 + src/rerun.cpp | 1 + src/reset_atoms_image.cpp | 1 - src/utils.cpp | 1 + 193 files changed, 189 insertions(+), 337 deletions(-) diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp index 3bdfdc9b74..44b7248815 100644 --- a/src/AMOEBA/amoeba_convolution.cpp +++ b/src/AMOEBA/amoeba_convolution.cpp @@ -15,16 +15,13 @@ #include "amoeba_convolution.h" #include "comm.h" -#include "domain.h" #include "fft3d_wrap.h" #include "grid3d.h" -#include "math_extra.h" #include "memory.h" #include "neighbor.h" #include "remap_wrap.h" #include "timer.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h index 648fc86126..fd694a8037 100644 --- a/src/AMOEBA/pair_amoeba.h +++ b/src/AMOEBA/pair_amoeba.h @@ -20,7 +20,7 @@ PairStyle(amoeba,PairAmoeba); #ifndef LMP_PAIR_AMOEBA_H #define LMP_PAIR_AMOEBA_H -#include "lmpfftsettings.h" +#include "lmpfftsettings.h" // IWYU pragma: export #include "pair.h" namespace LAMMPS_NS { @@ -330,10 +330,10 @@ class PairAmoeba : public Pair { double *qfac; // convoulution pre-factors double *gridfft1; // copy of p_kspace FFT grid - double **cmp,**fmp; // Cartesian and fractional multipoles - double **cphi,**fphi; + double **cmp, **fmp; // Cartesian and fractional multipoles + double **cphi, **fphi; - double *_moduli_array; // buffers for moduli + double *_moduli_array; // buffers for moduli double *_moduli_bsarray; int _nfft_max; @@ -345,11 +345,11 @@ class PairAmoeba : public Pair { double ctf[10][10]; // indices NOT flipped vs Fortran double ftc[10][10]; // indices NOT flipped vs Fortran - class AmoebaConvolution *m_kspace; // multipole KSpace - class AmoebaConvolution *p_kspace; // polar KSpace + class AmoebaConvolution *m_kspace; // multipole KSpace + class AmoebaConvolution *p_kspace; // polar KSpace class AmoebaConvolution *pc_kspace; - class AmoebaConvolution *d_kspace; // dispersion KSpace - class AmoebaConvolution *i_kspace; // induce KSpace + class AmoebaConvolution *d_kspace; // dispersion KSpace + class AmoebaConvolution *i_kspace; // induce KSpace class AmoebaConvolution *ic_kspace; // FFT grid size factors @@ -362,8 +362,8 @@ class PairAmoeba : public Pair { void hal(); virtual void repulsion(); - void damprep(double, double, double, double, double, double, double, double, - int, double, double, double *); + void damprep(double, double, double, double, double, double, double, double, int, double, double, + double *); void dispersion(); virtual void dispersion_real(); diff --git a/src/ATC/fix_atc.cpp b/src/ATC/fix_atc.cpp index 436ffc9555..b1276d6788 100644 --- a/src/ATC/fix_atc.cpp +++ b/src/ATC/fix_atc.cpp @@ -20,15 +20,17 @@ #include "group.h" #include "neighbor.h" +#include "ATC_Error.h" #include "ATC_Method.h" -#include "ATC_TransferKernel.h" -#include "ATC_TransferPartitionOfUnity.h" #include "ATC_CouplingEnergy.h" #include "ATC_CouplingMomentum.h" #include "ATC_CouplingMass.h" #include "ATC_CouplingMomentumEnergy.h" +#include "ATC_TransferKernel.h" +#include "ATC_TransferPartitionOfUnity.h" +#include "ATC_TypeDefs.h" +#include "ExtrinsicModel.h" #include "LammpsInterface.h" - #include using namespace LAMMPS_NS; diff --git a/src/AWPMD/atom_vec_wavepacket.cpp b/src/AWPMD/atom_vec_wavepacket.cpp index ff0d660fb6..65b8214369 100644 --- a/src/AWPMD/atom_vec_wavepacket.cpp +++ b/src/AWPMD/atom_vec_wavepacket.cpp @@ -19,6 +19,8 @@ #include "atom.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/BPM/atom_vec_bpm_sphere.cpp b/src/BPM/atom_vec_bpm_sphere.cpp index 37a36f4a59..4332d517b4 100644 --- a/src/BPM/atom_vec_bpm_sphere.cpp +++ b/src/BPM/atom_vec_bpm_sphere.cpp @@ -14,14 +14,11 @@ #include "atom_vec_bpm_sphere.h" #include "atom.h" -#include "comm.h" #include "error.h" #include "fix.h" #include "math_const.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using MathConst::MY_PI; diff --git a/src/BPM/fix_update_special_bonds.cpp b/src/BPM/fix_update_special_bonds.cpp index 04f5d94e7e..cdc72ee987 100644 --- a/src/BPM/fix_update_special_bonds.cpp +++ b/src/BPM/fix_update_special_bonds.cpp @@ -21,7 +21,6 @@ #include "modify.h" #include "neigh_list.h" #include "neighbor.h" -#include "pair.h" #include diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index 99ddf9c96a..1ef779dbd9 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -25,6 +25,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neighbor.h" +#include "neigh_list.h" #include #include diff --git a/src/CG-DNA/pair_oxrna2_stk.cpp b/src/CG-DNA/pair_oxrna2_stk.cpp index f6e12fffe1..f56aa572e8 100644 --- a/src/CG-DNA/pair_oxrna2_stk.cpp +++ b/src/CG-DNA/pair_oxrna2_stk.cpp @@ -26,6 +26,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neighbor.h" +#include "neigh_list.h" #include #include diff --git a/src/COLVARS/colvarproxy_lammps.cpp b/src/COLVARS/colvarproxy_lammps.cpp index 06a2a23ec0..1c5d84d62a 100644 --- a/src/COLVARS/colvarproxy_lammps.cpp +++ b/src/COLVARS/colvarproxy_lammps.cpp @@ -19,11 +19,7 @@ #include "colvarmodule.h" #include "colvarproxy.h" -#include -#include -#include -#include -#include +#include #define HASH_FAIL -1 diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index baf0209c61..0b496ee71b 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -40,8 +40,6 @@ #include #include -#include -#include #include "colvarproxy_lammps.h" #include "colvarmodule.h" diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp index 49fa8ed128..e02cc33162 100644 --- a/src/DIELECTRIC/pppm_dielectric.cpp +++ b/src/DIELECTRIC/pppm_dielectric.cpp @@ -23,7 +23,6 @@ #include "comm.h" #include "domain.h" #include "error.h" -#include "fft3d_wrap.h" #include "force.h" #include "grid3d.h" #include "math_const.h" diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp index c6108646be..e5149ae427 100644 --- a/src/DIELECTRIC/pppm_disp_dielectric.cpp +++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp @@ -25,10 +25,12 @@ #include "error.h" #include "force.h" #include "grid3d.h" +#include "lmpfftsettings.h" #include "math_const.h" #include "memory.h" #include +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/DPD-REACT/npair_half_bin_newton_ssa.cpp b/src/DPD-REACT/npair_half_bin_newton_ssa.cpp index ce405da3ac..7393e54f78 100644 --- a/src/DPD-REACT/npair_half_bin_newton_ssa.cpp +++ b/src/DPD-REACT/npair_half_bin_newton_ssa.cpp @@ -18,6 +18,7 @@ ------------------------------------------------------------------------- */ #include "npair_half_bin_newton_ssa.h" + #include "nstencil_ssa.h" #include "nbin_ssa.h" #include "neigh_list.h" diff --git a/src/DRUDE/fix_drude.cpp b/src/DRUDE/fix_drude.cpp index 4270c2f402..6aaa4f1a74 100644 --- a/src/DRUDE/fix_drude.cpp +++ b/src/DRUDE/fix_drude.cpp @@ -22,7 +22,6 @@ #include "modify.h" #include "molecule.h" -#include #include #include diff --git a/src/DRUDE/fix_drude_transform.cpp b/src/DRUDE/fix_drude_transform.cpp index 4a85b8ae4c..88877ef70d 100644 --- a/src/DRUDE/fix_drude_transform.cpp +++ b/src/DRUDE/fix_drude_transform.cpp @@ -24,7 +24,6 @@ #include "modify.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 9e2599ca8a..e8b11c330b 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -43,6 +43,7 @@ #include #include #include +#include #include using namespace LAMMPS_NS; diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index 1289d96281..46da1eec35 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -29,7 +29,6 @@ FixStyle(electrode/conp, FixElectrodeConp); #include "fix.h" #include -#include #include namespace LAMMPS_NS { diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index 39e7c66ce5..98a76a7cca 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -20,6 +20,7 @@ #include "angle.h" #include "atom.h" #include "bond.h" +#include "boundary_correction.h" #include "citeme.h" #include "comm.h" #include "domain.h" diff --git a/src/EXTRA-COMPUTE/compute_composition_atom.cpp b/src/EXTRA-COMPUTE/compute_composition_atom.cpp index 48aaa68dea..47483f760b 100644 --- a/src/EXTRA-COMPUTE/compute_composition_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_composition_atom.cpp @@ -19,7 +19,6 @@ #include "atom.h" #include "comm.h" -#include "domain.h" #include "error.h" #include "force.h" #include "math_const.h" diff --git a/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.cpp b/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.cpp index 571f1d562d..466bc0e882 100644 --- a/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.cpp +++ b/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.cpp @@ -16,7 +16,6 @@ #include "angle.h" #include "atom.h" #include "bond.h" -#include "comm.h" #include "compute_chunk_atom.h" #include "domain.h" #include "error.h" diff --git a/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.h b/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.h index b3354c9ab9..126f9962aa 100644 --- a/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.h +++ b/src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.h @@ -23,7 +23,6 @@ ComputeStyle(dipole/tip4p/chunk,ComputeDipoleTIP4PChunk); #include "compute_chunk.h" namespace LAMMPS_NS { -class Fix; class ComputeDipoleTIP4PChunk : public ComputeChunk { public: diff --git a/src/EXTRA-COMPUTE/compute_rattlers_atom.cpp b/src/EXTRA-COMPUTE/compute_rattlers_atom.cpp index 9dacf14171..5f707d8433 100644 --- a/src/EXTRA-COMPUTE/compute_rattlers_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_rattlers_atom.cpp @@ -29,7 +29,6 @@ #include "pair.h" #include "update.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp index 6c272938b6..e0b34b8ff1 100644 --- a/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp @@ -22,12 +22,9 @@ #include "citeme.h" #include "comm.h" #include "error.h" -#include "force.h" #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neighbor.h" -#include "pair.h" #include "potential_file_reader.h" #include "update.h" diff --git a/src/EXTRA-FIX/fix_deform_pressure.cpp b/src/EXTRA-FIX/fix_deform_pressure.cpp index 34741fef14..ffa3f11d92 100644 --- a/src/EXTRA-FIX/fix_deform_pressure.cpp +++ b/src/EXTRA-FIX/fix_deform_pressure.cpp @@ -18,17 +18,13 @@ #include "fix_deform_pressure.h" -#include "atom.h" #include "comm.h" #include "compute.h" #include "domain.h" #include "error.h" -#include "force.h" #include "group.h" #include "input.h" #include "irregular.h" -#include "kspace.h" -#include "lattice.h" #include "math_const.h" #include "modify.h" #include "update.h" @@ -36,7 +32,6 @@ #include #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/EXTRA-FIX/fix_efield_tip4p.cpp b/src/EXTRA-FIX/fix_efield_tip4p.cpp index 47b1d9e27a..a83939a620 100644 --- a/src/EXTRA-FIX/fix_efield_tip4p.cpp +++ b/src/EXTRA-FIX/fix_efield_tip4p.cpp @@ -16,7 +16,6 @@ #include "angle.h" #include "atom.h" #include "bond.h" -#include "comm.h" #include "domain.h" #include "error.h" #include "force.h" @@ -25,11 +24,10 @@ #include "modify.h" #include "pair.h" #include "region.h" -#include "respa.h" #include "update.h" #include "variable.h" -#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/EXTRA-FIX/fix_nonaffine_displacement.cpp b/src/EXTRA-FIX/fix_nonaffine_displacement.cpp index a426a8fb55..06702c408b 100644 --- a/src/EXTRA-FIX/fix_nonaffine_displacement.cpp +++ b/src/EXTRA-FIX/fix_nonaffine_displacement.cpp @@ -35,6 +35,7 @@ #include "pair.h" #include "update.h" +#include #include using namespace LAMMPS_NS; diff --git a/src/EXTRA-FIX/fix_tmd.cpp b/src/EXTRA-FIX/fix_tmd.cpp index 401ed41573..242efcf41c 100644 --- a/src/EXTRA-FIX/fix_tmd.cpp +++ b/src/EXTRA-FIX/fix_tmd.cpp @@ -32,6 +32,7 @@ #include #include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/EXTRA-FIX/fix_wall_flow.cpp b/src/EXTRA-FIX/fix_wall_flow.cpp index 1f3dcfca5b..35997b5b63 100644 --- a/src/EXTRA-FIX/fix_wall_flow.cpp +++ b/src/EXTRA-FIX/fix_wall_flow.cpp @@ -24,16 +24,14 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "input.h" #include "lattice.h" #include "math_const.h" #include "memory.h" #include "modify.h" #include "random_mars.h" -#include "update.h" -#include "variable.h" #include +#include #include #include diff --git a/src/EXTRA-PAIR/pair_born_gauss.cpp b/src/EXTRA-PAIR/pair_born_gauss.cpp index f60cc4dc6f..4b1390889d 100644 --- a/src/EXTRA-PAIR/pair_born_gauss.cpp +++ b/src/EXTRA-PAIR/pair_born_gauss.cpp @@ -18,10 +18,8 @@ #include "atom.h" #include "comm.h" #include "error.h" -#include "fix.h" #include "force.h" #include "memory.h" -#include "modify.h" #include "neigh_list.h" #include diff --git a/src/EXTRA-PAIR/pair_lj_cut_sphere.cpp b/src/EXTRA-PAIR/pair_lj_cut_sphere.cpp index 3f16a96666..852b2eea1d 100644 --- a/src/EXTRA-PAIR/pair_lj_cut_sphere.cpp +++ b/src/EXTRA-PAIR/pair_lj_cut_sphere.cpp @@ -20,10 +20,7 @@ #include "math_special.h" #include "memory.h" #include "neigh_list.h" -#include "neighbor.h" -#include "update.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/EXTRA-PAIR/pair_lj_expand_sphere.cpp b/src/EXTRA-PAIR/pair_lj_expand_sphere.cpp index 089a9deea7..c275a9f9ee 100644 --- a/src/EXTRA-PAIR/pair_lj_expand_sphere.cpp +++ b/src/EXTRA-PAIR/pair_lj_expand_sphere.cpp @@ -20,8 +20,6 @@ #include "math_special.h" #include "memory.h" #include "neigh_list.h" -#include "neighbor.h" -#include "update.h" #include #include diff --git a/src/GRANULAR/fix_heat_flow.cpp b/src/GRANULAR/fix_heat_flow.cpp index d0d7a73ce6..b7643c2c24 100644 --- a/src/GRANULAR/fix_heat_flow.cpp +++ b/src/GRANULAR/fix_heat_flow.cpp @@ -16,12 +16,12 @@ #include "atom.h" #include "comm.h" #include "error.h" -#include "force.h" #include "memory.h" #include "modify.h" -#include "respa.h" #include "update.h" +#include + using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 5930280053..b8b06add2e 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -34,6 +34,7 @@ #include "update.h" #include "variable.h" +#include #include using namespace LAMMPS_NS; diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index 45e4e43844..cd1e8778c3 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -20,7 +20,6 @@ FixStyle(wall/gran,FixWallGran); #ifndef LMP_FIX_WALL_GRAN_H #define LMP_FIX_WALL_GRAN_H -#include "granular_model.h" #include "fix.h" namespace LAMMPS_NS { diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index 1c2fd4bcc0..b90620f3aa 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -30,8 +30,6 @@ #include "update.h" #include "variable.h" -#include - using namespace LAMMPS_NS; using namespace Granular_NS; using namespace MathExtra; diff --git a/src/GRANULAR/gran_sub_mod.cpp b/src/GRANULAR/gran_sub_mod.cpp index bf945523dd..bac9c9edfe 100644 --- a/src/GRANULAR/gran_sub_mod.cpp +++ b/src/GRANULAR/gran_sub_mod.cpp @@ -21,7 +21,8 @@ ----------------------------------------------------------------------- */ #include "gran_sub_mod.h" -#include "error.h" + +#include using namespace LAMMPS_NS; using namespace Granular_NS; diff --git a/src/GRANULAR/gran_sub_mod.h b/src/GRANULAR/gran_sub_mod.h index 2524565332..88e77eb77b 100644 --- a/src/GRANULAR/gran_sub_mod.h +++ b/src/GRANULAR/gran_sub_mod.h @@ -14,50 +14,50 @@ #ifndef LMP_GRAN_SUB_MOD_H #define LMP_GRAN_SUB_MOD_H -#include "granular_model.h" #include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { namespace Granular_NS { + class GranularModel; -class GranSubMod : protected Pointers { - public: - GranSubMod(class GranularModel *, class LAMMPS *); - ~GranSubMod() override; + class GranSubMod : protected Pointers { + public: + GranSubMod(class GranularModel *, class LAMMPS *); + ~GranSubMod() override; - int num_coeffs; - double *coeffs; - void read_restart(); - virtual void mix_coeffs(double*, double*); - virtual void coeffs_to_local() {}; - virtual void init() {}; // called after all sub models + coeffs defined + int num_coeffs; + double *coeffs; + void read_restart(); + virtual void mix_coeffs(double *, double *); + virtual void coeffs_to_local(){}; + virtual void init(){}; // called after all sub models + coeffs defined - void allocate_coeffs(); - std::string name; + void allocate_coeffs(); + std::string name; - int size_history; - int nondefault_history_transfer; - double *transfer_history_factor; + int size_history; + int nondefault_history_transfer; + double *transfer_history_factor; - int history_index; - int beyond_contact; // If the sub model contact extends beyond overlap - int allow_cohesion; // If the sub model works with a cohesive normal force - int contact_radius_flag; // If the sub model requires contact radius + int history_index; + int beyond_contact; // If the sub model contact extends beyond overlap + int allow_cohesion; // If the sub model works with a cohesive normal force + int contact_radius_flag; // If the sub model requires contact radius - GranularModel *gm; + GranularModel *gm; - protected: - int allocated; + protected: + int allocated; - double mix_stiffnessE(double, double, double, double); - double mix_stiffnessG(double, double, double, double); - double mix_stiffnessE_wall(double, double); - double mix_stiffnessG_wall(double, double); - double mix_geom(double, double); - double mix_mean(double, double); -}; + double mix_stiffnessE(double, double, double, double); + double mix_stiffnessG(double, double, double, double); + double mix_stiffnessE_wall(double, double); + double mix_stiffnessG_wall(double, double); + double mix_geom(double, double); + double mix_mean(double, double); + }; -} // namespace GranularModel +} // namespace Granular_NS } // namespace LAMMPS_NS #endif /* GRAN_SUB_MOD_H */ diff --git a/src/GRANULAR/gran_sub_mod_damping.cpp b/src/GRANULAR/gran_sub_mod_damping.cpp index 1ac0ce9030..4386ed71fc 100644 --- a/src/GRANULAR/gran_sub_mod_damping.cpp +++ b/src/GRANULAR/gran_sub_mod_damping.cpp @@ -17,6 +17,8 @@ #include "granular_model.h" #include "math_special.h" +#include + using namespace LAMMPS_NS; using namespace Granular_NS; diff --git a/src/GRANULAR/gran_sub_mod_normal.cpp b/src/GRANULAR/gran_sub_mod_normal.cpp index ffc18b8c32..f4294bbc35 100644 --- a/src/GRANULAR/gran_sub_mod_normal.cpp +++ b/src/GRANULAR/gran_sub_mod_normal.cpp @@ -16,6 +16,8 @@ #include "granular_model.h" #include "math_const.h" +#include + using namespace LAMMPS_NS; using namespace Granular_NS; diff --git a/src/GRANULAR/gran_sub_mod_rolling.cpp b/src/GRANULAR/gran_sub_mod_rolling.cpp index 554aa7ab63..4b10bd2358 100644 --- a/src/GRANULAR/gran_sub_mod_rolling.cpp +++ b/src/GRANULAR/gran_sub_mod_rolling.cpp @@ -18,6 +18,8 @@ #include "granular_model.h" #include "math_extra.h" +#include + using namespace LAMMPS_NS; using namespace Granular_NS; using namespace MathExtra; diff --git a/src/GRANULAR/gran_sub_mod_tangential.cpp b/src/GRANULAR/gran_sub_mod_tangential.cpp index c74233701b..f8f39a38f9 100644 --- a/src/GRANULAR/gran_sub_mod_tangential.cpp +++ b/src/GRANULAR/gran_sub_mod_tangential.cpp @@ -19,6 +19,8 @@ #include "granular_model.h" #include "math_extra.h" +#include + using namespace LAMMPS_NS; using namespace Granular_NS; using namespace MathExtra; diff --git a/src/GRANULAR/gran_sub_mod_twisting.cpp b/src/GRANULAR/gran_sub_mod_twisting.cpp index 48af89c9e7..95c62ad342 100644 --- a/src/GRANULAR/gran_sub_mod_twisting.cpp +++ b/src/GRANULAR/gran_sub_mod_twisting.cpp @@ -19,6 +19,8 @@ #include "granular_model.h" #include "math_const.h" +#include + using namespace LAMMPS_NS; using namespace Granular_NS; diff --git a/src/GRANULAR/granular_model.cpp b/src/GRANULAR/granular_model.cpp index c1ad692fb3..6de147b34a 100644 --- a/src/GRANULAR/granular_model.cpp +++ b/src/GRANULAR/granular_model.cpp @@ -31,6 +31,7 @@ #include "style_gran_sub_mod.h" // IWYU pragma: keep #include +#include using namespace LAMMPS_NS; using namespace Granular_NS; diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 956717d598..46c5570543 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -21,7 +21,6 @@ PairStyle(granular,PairGranular); #define LMP_PAIR_GRANULAR_H #include "pair.h" -#include namespace LAMMPS_NS { diff --git a/src/INTERLAYER/pair_aip_water_2dm.cpp b/src/INTERLAYER/pair_aip_water_2dm.cpp index ea3812504d..2c6b222d45 100644 --- a/src/INTERLAYER/pair_aip_water_2dm.cpp +++ b/src/INTERLAYER/pair_aip_water_2dm.cpp @@ -24,9 +24,6 @@ #include "error.h" #include "force.h" -#include -#include - using namespace LAMMPS_NS; static const char cite_aip_water[] = diff --git a/src/INTERLAYER/pair_ilp_tmd.h b/src/INTERLAYER/pair_ilp_tmd.h index 8381c2e830..7e7edbb01b 100644 --- a/src/INTERLAYER/pair_ilp_tmd.h +++ b/src/INTERLAYER/pair_ilp_tmd.h @@ -20,7 +20,7 @@ PairStyle(ilp/tmd,PairILPTMD); #ifndef LMP_PAIR_ILP_TMD_H #define LMP_PAIR_ILP_TMD_H -#include "pair_ilp_graphene_hbn.h" +#include "pair_ilp_graphene_hbn.h" // IWYU pragma: export namespace LAMMPS_NS { diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index af1816c1d3..b1a066f165 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -16,7 +16,7 @@ #include "atom_masks.h" #include "atom_vec.h" #include "atom_vec_kokkos.h" -#include "comm_kokkos.h" +#include "comm.h" #include "domain.h" #include "error.h" #include "kokkos.h" diff --git a/src/KOKKOS/atom_map_kokkos.cpp b/src/KOKKOS/atom_map_kokkos.cpp index 3f86afe788..8203e1e6a2 100644 --- a/src/KOKKOS/atom_map_kokkos.cpp +++ b/src/KOKKOS/atom_map_kokkos.cpp @@ -16,13 +16,8 @@ #include "atom_masks.h" #include "comm.h" #include "error.h" -#include "fix.h" #include "kokkos.h" #include "memory_kokkos.h" -#include "modify.h" -#include "neighbor_kokkos.h" - -#include using namespace LAMMPS_NS; diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index 973ad2f7f2..a69ff85c54 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -16,7 +16,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "comm_kokkos.h" #include "domain.h" #include "error.h" #include "fix.h" diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp index a4fd9ca1b5..3684d30acf 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.cpp +++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp @@ -16,7 +16,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "comm_kokkos.h" #include "domain.h" #include "error.h" #include "fix.h" diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp index 4fa814f1ac..a479e4f216 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.cpp +++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp @@ -16,7 +16,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "comm_kokkos.h" #include "domain.h" #include "error.h" #include "fix.h" diff --git a/src/KOKKOS/atom_vec_dipole_kokkos.cpp b/src/KOKKOS/atom_vec_dipole_kokkos.cpp index ecc0f3b497..6af575ad37 100644 --- a/src/KOKKOS/atom_vec_dipole_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dipole_kokkos.cpp @@ -16,7 +16,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "comm_kokkos.h" #include "domain.h" #include "error.h" #include "fix.h" diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp index 732078a627..282414ab9b 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.cpp +++ b/src/KOKKOS/atom_vec_full_kokkos.cpp @@ -16,7 +16,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "comm_kokkos.h" #include "domain.h" #include "error.h" #include "fix.h" diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 08bcaaef74..70b852a312 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -15,14 +15,7 @@ #include "atom_vec_hybrid_kokkos.h" #include "atom_kokkos.h" -#include "atom_masks.h" -#include "domain.h" #include "error.h" -#include "fix.h" -#include "memory_kokkos.h" -#include "modify.h" - -#include using namespace LAMMPS_NS; diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp index 93393e9e09..42a32dd71d 100644 --- a/src/KOKKOS/atom_vec_kokkos.cpp +++ b/src/KOKKOS/atom_vec_kokkos.cpp @@ -17,7 +17,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" #include "comm_kokkos.h" -#include "error.h" #include "domain.h" using namespace LAMMPS_NS; diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index 3dfb5143cd..a9dcf72ff3 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -21,12 +21,9 @@ #include "error.h" #include "fix.h" #include "math_const.h" -#include "memory.h" #include "memory_kokkos.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp index c6ee7c1d3b..1f52b56269 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.cpp +++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp @@ -26,7 +26,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "comm_kokkos.h" #include "domain.h" #include "error.h" #include "fix.h" diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp index 87fe3621e4..57f1f2bb18 100644 --- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp +++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp @@ -21,19 +21,12 @@ #include "atom_masks.h" #include "comm.h" #include "domain.h" -#include "error.h" #include "force.h" #include "memory_kokkos.h" -#include "modify.h" -#include "neigh_list.h" #include "neigh_request.h" #include "neighbor_kokkos.h" -#include "pair.h" #include "update.h" -#include -#include - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/compute_composition_atom_kokkos.cpp b/src/KOKKOS/compute_composition_atom_kokkos.cpp index 2b0e663011..47056951e7 100644 --- a/src/KOKKOS/compute_composition_atom_kokkos.cpp +++ b/src/KOKKOS/compute_composition_atom_kokkos.cpp @@ -19,21 +19,11 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "comm.h" -#include "domain.h" -#include "error.h" -#include "force.h" #include "memory_kokkos.h" -#include "modify.h" -#include "neigh_list.h" #include "neigh_request.h" #include "neighbor_kokkos.h" -#include "pair.h" #include "update.h" -#include -#include - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/compute_coord_atom_kokkos.cpp b/src/KOKKOS/compute_coord_atom_kokkos.cpp index 089a94f498..2d56a53abe 100644 --- a/src/KOKKOS/compute_coord_atom_kokkos.cpp +++ b/src/KOKKOS/compute_coord_atom_kokkos.cpp @@ -20,8 +20,6 @@ #include "compute_orientorder_atom_kokkos.h" #include "error.h" #include "memory_kokkos.h" -#include "modify.h" -#include "neigh_list.h" #include "neigh_request.h" #include "neighbor_kokkos.h" #include "update.h" diff --git a/src/KOKKOS/compute_erotate_sphere_kokkos.cpp b/src/KOKKOS/compute_erotate_sphere_kokkos.cpp index 9fc477b3a0..d18aa3d27a 100644 --- a/src/KOKKOS/compute_erotate_sphere_kokkos.cpp +++ b/src/KOKKOS/compute_erotate_sphere_kokkos.cpp @@ -16,8 +16,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "error.h" -#include "force.h" #include "update.h" using namespace LAMMPS_NS; diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index 35699cb5c1..447f15b830 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -24,14 +24,11 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "kokkos.h" #include "math_const.h" #include "math_special.h" #include "memory_kokkos.h" -#include "neigh_list.h" #include "neigh_request.h" #include "neighbor_kokkos.h" -#include "pair.h" #include "update.h" #include diff --git a/src/KOKKOS/compute_reaxff_atom_kokkos.cpp b/src/KOKKOS/compute_reaxff_atom_kokkos.cpp index 2b5cbff13d..0683e63752 100644 --- a/src/KOKKOS/compute_reaxff_atom_kokkos.cpp +++ b/src/KOKKOS/compute_reaxff_atom_kokkos.cpp @@ -18,16 +18,12 @@ #include "compute_reaxff_atom_kokkos.h" #include "atom.h" -#include "molecule.h" #include "update.h" -#include "force.h" -#include "memory.h" #include "error.h" #include "neigh_list.h" #include "memory_kokkos.h" #include "pair_reaxff_kokkos.h" -#include "reaxff_api.h" using namespace LAMMPS_NS; using namespace ReaxFF; diff --git a/src/KOKKOS/compute_temp_deform_kokkos.cpp b/src/KOKKOS/compute_temp_deform_kokkos.cpp index 55db344d6a..03aba5b10d 100644 --- a/src/KOKKOS/compute_temp_deform_kokkos.cpp +++ b/src/KOKKOS/compute_temp_deform_kokkos.cpp @@ -24,7 +24,6 @@ #include "domain_kokkos.h" #include "error.h" #include "force.h" -#include "memory_kokkos.h" #include "update.h" using namespace LAMMPS_NS; diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp index ebdd6971e0..78a35440c8 100644 --- a/src/KOKKOS/compute_temp_kokkos.cpp +++ b/src/KOKKOS/compute_temp_kokkos.cpp @@ -21,8 +21,6 @@ #include "force.h" #include "update.h" -#include - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/dynamical_matrix_kokkos.cpp b/src/KOKKOS/dynamical_matrix_kokkos.cpp index ec2cc17ef2..e4c454c7f2 100644 --- a/src/KOKKOS/dynamical_matrix_kokkos.cpp +++ b/src/KOKKOS/dynamical_matrix_kokkos.cpp @@ -23,27 +23,18 @@ #include "atom_masks.h" #include "bond.h" #include "comm.h" -#include "compute.h" #include "dihedral.h" #include "domain.h" -#include "error.h" -#include "finish.h" #include "force.h" -#include "group.h" #include "improper.h" #include "kokkos.h" #include "kspace.h" -#include "memory.h" #include "modify.h" #include "neighbor.h" #include "pair.h" #include "timer.h" #include "update.h" -#include -#include -#include - using namespace LAMMPS_NS; enum{REGULAR,ESKM}; diff --git a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp index 617660d5ef..cc3df5d78d 100644 --- a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp @@ -24,13 +24,11 @@ #include "comm.h" #include "error.h" #include "force.h" -#include "integrate.h" #include "kokkos.h" #include "memory_kokkos.h" #include "neigh_list_kokkos.h" #include "neigh_request.h" #include "neighbor.h" -#include "pair_reaxff_kokkos.h" #include "update.h" #include diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp index 97c78bb1a5..90c4380da9 100644 --- a/src/KOKKOS/fix_deform_kokkos.cpp +++ b/src/KOKKOS/fix_deform_kokkos.cpp @@ -21,7 +21,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" #include "domain_kokkos.h" -#include "error.h" #include "force.h" #include "input.h" #include "irregular.h" @@ -32,7 +31,6 @@ #include "variable.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_dt_reset_kokkos.cpp b/src/KOKKOS/fix_dt_reset_kokkos.cpp index 83cdc5f26f..df354f19c8 100644 --- a/src/KOKKOS/fix_dt_reset_kokkos.cpp +++ b/src/KOKKOS/fix_dt_reset_kokkos.cpp @@ -18,15 +18,13 @@ #include "atom_masks.h" #include "error.h" #include "force.h" -#include "input.h" -#include "integrate.h" -#include "kokkos_base.h" -#include "memory_kokkos.h" #include "modify.h" #include "output.h" #include "pair.h" #include "update.h" +#include + using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_efield_kokkos.cpp b/src/KOKKOS/fix_efield_kokkos.cpp index ffe1c34e97..4009773982 100644 --- a/src/KOKKOS/fix_efield_kokkos.cpp +++ b/src/KOKKOS/fix_efield_kokkos.cpp @@ -30,8 +30,6 @@ #include "atom_masks.h" #include "kokkos_base.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_gravity_kokkos.cpp b/src/KOKKOS/fix_gravity_kokkos.cpp index 42a16eda78..01fcc0780c 100644 --- a/src/KOKKOS/fix_gravity_kokkos.cpp +++ b/src/KOKKOS/fix_gravity_kokkos.cpp @@ -16,7 +16,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "atom_vec.h" #include "input.h" #include "modify.h" #include "update.h" diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h index 4fc22a1df1..05c5612313 100644 --- a/src/KOKKOS/fix_langevin_kokkos.h +++ b/src/KOKKOS/fix_langevin_kokkos.h @@ -27,7 +27,6 @@ FixStyle(langevin/kk/host,FixLangevinKokkos); #include "kokkos_type.h" #include "kokkos_base.h" #include "Kokkos_Random.hpp" -#include "comm_kokkos.h" namespace LAMMPS_NS { diff --git a/src/KOKKOS/fix_minimize_kokkos.cpp b/src/KOKKOS/fix_minimize_kokkos.cpp index e2106b3d03..585c357992 100644 --- a/src/KOKKOS/fix_minimize_kokkos.cpp +++ b/src/KOKKOS/fix_minimize_kokkos.cpp @@ -19,6 +19,8 @@ #include "domain.h" #include "memory_kokkos.h" +#include + using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_momentum_kokkos.cpp b/src/KOKKOS/fix_momentum_kokkos.cpp index b9220a417f..fa959cd582 100644 --- a/src/KOKKOS/fix_momentum_kokkos.cpp +++ b/src/KOKKOS/fix_momentum_kokkos.cpp @@ -18,11 +18,8 @@ #include "atom_masks.h" #include "domain_kokkos.h" #include "group.h" -#include "error.h" #include "kokkos_few.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp index 49fe3f1177..d3df48354e 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.cpp +++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp @@ -17,7 +17,6 @@ #include "atom_kokkos.h" #include "error.h" #include "memory_kokkos.h" -#include "modify.h" #include "neigh_list_kokkos.h" #include "pair_kokkos.h" #include "atom_vec_kokkos.h" diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index d038093317..1b87b3c775 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -18,18 +18,14 @@ #include "fix_nh_kokkos.h" -#include "atom.h" #include "atom_kokkos.h" #include "atom_masks.h" -#include "comm.h" #include "compute.h" #include "domain_kokkos.h" #include "error.h" -#include "fix_deform.h" #include "force.h" #include "irregular.h" #include "kspace.h" -#include "memory_kokkos.h" #include "neighbor.h" #include "update.h" diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp index 59cc90c088..11b5184310 100644 --- a/src/KOKKOS/fix_nve_kokkos.cpp +++ b/src/KOKKOS/fix_nve_kokkos.cpp @@ -17,8 +17,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp index 38f6a40792..aed45c938c 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp +++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp @@ -15,7 +15,8 @@ #include "fix_nve_sphere_kokkos.h" #include "atom_masks.h" #include "atom_kokkos.h" -#include "error.h" + +#include using namespace LAMMPS_NS; diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp index 16328c5e3a..7a8badd569 100644 --- a/src/KOKKOS/fix_nvt_kokkos.cpp +++ b/src/KOKKOS/fix_nvt_kokkos.cpp @@ -18,8 +18,6 @@ #include "group.h" #include "modify.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp index 948e3b88f6..ddcc0c728c 100644 --- a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp +++ b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp @@ -18,21 +18,19 @@ #include "fix_nvt_sllod_kokkos.h" -#include "atom.h" -#include "atom.h" #include "atom_kokkos.h" #include "atom_masks.h" #include "compute.h" #include "domain.h" #include "error.h" -#include "fix.h" -#include "fix_deform_kokkos.h" +#include "fix_deform.h" #include "group.h" #include "kokkos_few.h" #include "math_extra.h" -#include "memory_kokkos.h" #include "modify.h" +#include + using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp index dcd943cac6..10cea48e90 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.cpp +++ b/src/KOKKOS/fix_property_atom_kokkos.cpp @@ -16,7 +16,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "error.h" #include "memory_kokkos.h" #include diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp index ba25d79ad5..f5b805844f 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp @@ -27,10 +27,8 @@ #include "fix_qeq_reaxff_kokkos.h" -#include "atom.h" #include "atom_kokkos.h" #include "atom_masks.h" -#include "atom_vec_kokkos.h" #include "comm.h" #include "error.h" #include "force.h" diff --git a/src/KOKKOS/fix_reaxff_species_kokkos.cpp b/src/KOKKOS/fix_reaxff_species_kokkos.cpp index 960ba07a86..7d742a8fa4 100644 --- a/src/KOKKOS/fix_reaxff_species_kokkos.cpp +++ b/src/KOKKOS/fix_reaxff_species_kokkos.cpp @@ -23,13 +23,11 @@ #include "comm.h" #include "error.h" #include "force.h" -#include "input.h" -#include "memory_kokkos.h" -#include "neigh_list.h" -#include "neigh_request.h" +#include "kokkos_type.h" +#include "neigh_list_kokkos.h" #include "fix_ave_atom.h" -#include "pair_reaxff_kokkos.h" +#include "pair_reaxff.h" #include "reaxff_defs.h" using namespace LAMMPS_NS; diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 0ba56c611e..e07fbe119d 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -25,13 +25,12 @@ #include "math_special_kokkos.h" #include "memory_kokkos.h" #include "modify.h" -#include "neigh_list_kokkos.h" #include "neigh_request.h" #include "neighbor.h" #include "update.h" #include // DBL_EPSILON -#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp index 9f193bc6e4..e8f376643f 100644 --- a/src/KOKKOS/fix_setforce_kokkos.cpp +++ b/src/KOKKOS/fix_setforce_kokkos.cpp @@ -17,7 +17,6 @@ #include "atom_kokkos.h" #include "update.h" #include "modify.h" -#include "domain.h" #include "region.h" #include "input.h" #include "variable.h" @@ -26,8 +25,6 @@ #include "atom_masks.h" #include "kokkos_base.h" -#include - using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index 791738e5a4..a4c66f6069 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -14,20 +14,12 @@ #include "fix_shake_kokkos.h" -#include "fix_rattle.h" #include "atom_kokkos.h" -#include "atom_vec.h" -#include "molecule.h" #include "update.h" -#include "respa.h" -#include "modify.h" #include "domain.h" #include "force.h" -#include "bond.h" -#include "angle.h" #include "comm.h" #include "group.h" -#include "fix_respa.h" #include "math_const.h" #include "memory_kokkos.h" #include "error.h" @@ -35,7 +27,6 @@ #include "atom_masks.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 4cbadc4803..a64adbcc38 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -43,7 +43,6 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "memory_kokkos.h" #include "neigh_list_kokkos.h" #include "neigh_request.h" #include "neighbor.h" diff --git a/src/KOKKOS/fix_spring_self_kokkos.cpp b/src/KOKKOS/fix_spring_self_kokkos.cpp index 6571db37ed..9ba796b1ab 100644 --- a/src/KOKKOS/fix_spring_self_kokkos.cpp +++ b/src/KOKKOS/fix_spring_self_kokkos.cpp @@ -20,17 +20,10 @@ #include "atom_kokkos.h" #include "update.h" -#include "modify.h" #include "domain_kokkos.h" -#include "region.h" -#include "input.h" -#include "variable.h" #include "memory_kokkos.h" #include "error.h" #include "atom_masks.h" -#include "kokkos_base.h" - -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_temp_berendsen_kokkos.cpp b/src/KOKKOS/fix_temp_berendsen_kokkos.cpp index b986b3189a..8aaf586194 100644 --- a/src/KOKKOS/fix_temp_berendsen_kokkos.cpp +++ b/src/KOKKOS/fix_temp_berendsen_kokkos.cpp @@ -15,11 +15,9 @@ #include "fix_temp_berendsen_kokkos.h" #include "atom_kokkos.h" -#include "comm.h" #include "compute.h" #include "error.h" #include "force.h" -#include "group.h" #include "input.h" #include "modify.h" #include "update.h" @@ -27,7 +25,6 @@ #include "atom_masks.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_temp_rescale_kokkos.cpp b/src/KOKKOS/fix_temp_rescale_kokkos.cpp index 3a1c6ddd26..5c295634e7 100644 --- a/src/KOKKOS/fix_temp_rescale_kokkos.cpp +++ b/src/KOKKOS/fix_temp_rescale_kokkos.cpp @@ -15,11 +15,9 @@ #include "fix_temp_rescale_kokkos.h" #include "atom_kokkos.h" -#include "comm.h" #include "compute.h" #include "error.h" #include "force.h" -#include "group.h" #include "input.h" #include "modify.h" #include "update.h" @@ -27,7 +25,6 @@ #include "atom_masks.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_viscous_kokkos.cpp b/src/KOKKOS/fix_viscous_kokkos.cpp index 80ddff2fce..86a5a35910 100644 --- a/src/KOKKOS/fix_viscous_kokkos.cpp +++ b/src/KOKKOS/fix_viscous_kokkos.cpp @@ -16,12 +16,8 @@ #include "atom_kokkos.h" #include "update.h" -#include "modify.h" -#include "input.h" -#include "memory_kokkos.h" #include "error.h" #include "atom_masks.h" -#include "kokkos_base.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/KOKKOS/fix_wall_flow_kokkos.cpp b/src/KOKKOS/fix_wall_flow_kokkos.cpp index b6b3f7c096..e86cad54b4 100644 --- a/src/KOKKOS/fix_wall_flow_kokkos.cpp +++ b/src/KOKKOS/fix_wall_flow_kokkos.cpp @@ -19,10 +19,12 @@ #include "fix_wall_flow_kokkos.h" #include "atom_kokkos.h" #include "atom_masks.h" -#include "force.h" +#include "comm.h" #include "math_const.h" #include "memory_kokkos.h" +#include + using namespace LAMMPS_NS; template diff --git a/src/KOKKOS/fix_wall_flow_kokkos.h b/src/KOKKOS/fix_wall_flow_kokkos.h index 8de0eded0a..3535c74eb7 100644 --- a/src/KOKKOS/fix_wall_flow_kokkos.h +++ b/src/KOKKOS/fix_wall_flow_kokkos.h @@ -27,7 +27,6 @@ FixStyle(wall/flow/kk/host,FixWallFlowKokkos); #include "kokkos_type.h" #include "kokkos_base.h" #include "Kokkos_Random.hpp" -#include "comm_kokkos.h" namespace LAMMPS_NS { diff --git a/src/KOKKOS/fix_wall_gran_kokkos.cpp b/src/KOKKOS/fix_wall_gran_kokkos.cpp index 25e405c798..3ff97084fe 100644 --- a/src/KOKKOS/fix_wall_gran_kokkos.cpp +++ b/src/KOKKOS/fix_wall_gran_kokkos.cpp @@ -15,7 +15,6 @@ #include "atom_kokkos.h" #include "error.h" #include "memory_kokkos.h" -#include "atom_vec_kokkos.h" #include "atom_masks.h" #include "update.h" diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index dff47f1c30..6890a16c18 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -13,7 +13,7 @@ ------------------------------------------------------------------------- */ #include "fix_wall_lj93_kokkos.h" -#include + #include "atom_kokkos.h" #include "error.h" #include "atom_masks.h" diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp index a8a01c1926..731ce11f10 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp +++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp @@ -21,8 +21,6 @@ #include "update.h" #include "variable.h" -#include - using namespace LAMMPS_NS; enum{XLO=0,XHI=1,YLO=2,YHI=3,ZLO=4,ZHI=5}; diff --git a/src/KOKKOS/min_cg_kokkos.cpp b/src/KOKKOS/min_cg_kokkos.cpp index 2ac869e4ea..17cce19a70 100644 --- a/src/KOKKOS/min_cg_kokkos.cpp +++ b/src/KOKKOS/min_cg_kokkos.cpp @@ -13,15 +13,16 @@ ------------------------------------------------------------------------- */ #include "min_cg_kokkos.h" -#include -#include -#include "update.h" -#include "output.h" -#include "timer.h" + #include "atom_kokkos.h" #include "atom_masks.h" #include "error.h" #include "fix_minimize_kokkos.h" +#include "output.h" +#include "timer.h" +#include "update.h" + +#include using namespace LAMMPS_NS; diff --git a/src/KOKKOS/mliap_data_kokkos.cpp b/src/KOKKOS/mliap_data_kokkos.cpp index dc8fe7dd83..8ff266c820 100644 --- a/src/KOKKOS/mliap_data_kokkos.cpp +++ b/src/KOKKOS/mliap_data_kokkos.cpp @@ -22,8 +22,6 @@ #include "kokkos_type.h" #include "pair_mliap_kokkos.h" #include "atom_masks.h" -#include "mliap_descriptor.h" -#include "lammps.h" #include "kokkos.h" /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp b/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp index 7e30ab8cc7..1cf368e952 100644 --- a/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp +++ b/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp @@ -21,13 +21,9 @@ #include "atom_kokkos.h" #include "comm.h" #include "error.h" -#include "memory.h" #include "mliap_data_kokkos.h" #include "mliap_so3_kokkos.h" #include "pair_mliap.h" -#include "tokenizer.h" - -#include using namespace LAMMPS_NS; diff --git a/src/KOKKOS/mliap_model_linear_kokkos.cpp b/src/KOKKOS/mliap_model_linear_kokkos.cpp index b294dad294..f4fef82023 100644 --- a/src/KOKKOS/mliap_model_linear_kokkos.cpp +++ b/src/KOKKOS/mliap_model_linear_kokkos.cpp @@ -19,7 +19,6 @@ #include "mliap_model_linear_kokkos.h" #include "mliap_data_kokkos.h" -#include "error.h" using namespace LAMMPS_NS; diff --git a/src/KOKKOS/mliap_so3_kokkos.cpp b/src/KOKKOS/mliap_so3_kokkos.cpp index 3f6370a6fc..83f8deb3ee 100644 --- a/src/KOKKOS/mliap_so3_kokkos.cpp +++ b/src/KOKKOS/mliap_so3_kokkos.cpp @@ -21,7 +21,6 @@ #include "error.h" #include "math_const.h" #include "math_special_kokkos.h" -#include "memory.h" #include "memory_kokkos.h" #include "mliap_so3_math.h" diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 6e7390d3c6..63c2fe22c1 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -18,13 +18,12 @@ ------------------------------------------------------------------------- */ #include "nbin_ssa_kokkos.h" -#include "neighbor.h" + #include "atom_kokkos.h" #include "domain.h" #include "update.h" #include "atom_masks.h" - -// #include "memory_kokkos.h" +#include "kokkos_type.h" using namespace LAMMPS_NS; diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp index 85ca6c916e..9e1c8c273b 100644 --- a/src/KOKKOS/neigh_bond_kokkos.cpp +++ b/src/KOKKOS/neigh_bond_kokkos.cpp @@ -27,6 +27,7 @@ #include "force.h" #include "memory_kokkos.h" #include "modify.h" +#include "neighbor.h" #include "output.h" #include "thermo.h" #include "update.h" diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h index 480726c602..f60903f73e 100644 --- a/src/KOKKOS/neigh_bond_kokkos.h +++ b/src/KOKKOS/neigh_bond_kokkos.h @@ -15,9 +15,7 @@ #ifndef LMP_NEIGH_BOND_KOKKOS_H #define LMP_NEIGH_BOND_KOKKOS_H -#include "neighbor.h" #include "kokkos_type.h" -#include "domain_kokkos.h" #include "pointers.h" #include diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index efb1247560..67af5b2b28 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -18,16 +18,13 @@ #include "atom_kokkos.h" #include "atom_masks.h" #include "bond.h" -#include "comm.h" #include "dihedral.h" #include "error.h" -#include "fix.h" #include "force.h" #include "improper.h" #include "kokkos.h" #include "memory_kokkos.h" #include "neigh_request.h" -#include "pair.h" #include "style_nbin.h" #include "style_npair.h" #include "style_nstencil.h" diff --git a/src/KOKKOS/npair_skip_kokkos.cpp b/src/KOKKOS/npair_skip_kokkos.cpp index 15c0487010..91a2cfa17e 100644 --- a/src/KOKKOS/npair_skip_kokkos.cpp +++ b/src/KOKKOS/npair_skip_kokkos.cpp @@ -16,7 +16,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "atom_vec.h" #include "neigh_list_kokkos.h" using namespace LAMMPS_NS; diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index a859b232be..ebe49b59a0 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -25,14 +25,12 @@ #include "kokkos.h" #include "math_const.h" #include "memory_kokkos.h" -#include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" #include "respa.h" #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index b549fcd329..88b0445dc8 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -24,14 +24,12 @@ #include "force.h" #include "kokkos.h" #include "memory_kokkos.h" -#include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" #include "respa.h" #include "update.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index 283a4b2b69..1796bd93fd 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -20,7 +20,6 @@ #include "force.h" #include "kokkos.h" #include "memory_kokkos.h" -#include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index 4c0e610e89..eb61716640 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -24,14 +24,10 @@ #include "force.h" #include "kokkos.h" #include "memory_kokkos.h" -#include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" -#include "respa.h" -#include "update.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp index 5184c42096..9e0db27f36 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp @@ -20,7 +20,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "error.h" #include "ewald_const.h" #include "force.h" #include "kokkos.h" diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp index 2ccf7a5a15..af5067db16 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp @@ -20,7 +20,6 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "error.h" #include "force.h" #include "kokkos.h" #include "math_const.h" diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index eabce17a1c..84d43bcec8 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -14,14 +14,10 @@ ------------------------------------------------------------------------- */ #include "pair_hybrid_kokkos.h" -#include + #include "atom_kokkos.h" #include "force.h" -#include "pair.h" -#include "neighbor.h" -#include "neigh_request.h" #include "update.h" -#include "memory_kokkos.h" #include "respa.h" #include "atom_masks.h" #include "kokkos.h" diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index 7c61c684e4..626f05106c 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -20,14 +20,12 @@ #include "force.h" #include "kokkos.h" #include "memory_kokkos.h" -#include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" #include "respa.h" #include "update.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index 9a1ced9da3..566d74088c 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -20,14 +20,11 @@ #include "force.h" #include "kokkos.h" #include "memory_kokkos.h" -#include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" #include "respa.h" #include "update.h" -#include - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/third_order_kokkos.cpp b/src/KOKKOS/third_order_kokkos.cpp index 04c467777f..569a94a773 100644 --- a/src/KOKKOS/third_order_kokkos.cpp +++ b/src/KOKKOS/third_order_kokkos.cpp @@ -23,27 +23,18 @@ #include "atom_masks.h" #include "bond.h" #include "comm.h" -#include "compute.h" #include "dihedral.h" #include "domain.h" -#include "error.h" -#include "finish.h" #include "force.h" -#include "group.h" #include "improper.h" #include "kokkos.h" #include "kspace.h" -#include "memory.h" #include "modify.h" #include "neighbor.h" #include "pair.h" #include "timer.h" #include "update.h" -#include -#include -#include - using namespace LAMMPS_NS; enum{REGULAR,ESKM}; diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index 7570f1d8fa..858df5df6c 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -29,7 +29,6 @@ #include "update.h" #include "modify_kokkos.h" #include "timer.h" -#include "memory_kokkos.h" #include "kokkos.h" using namespace LAMMPS_NS; diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 2616282973..4fe5075f44 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -24,14 +24,12 @@ #include "angle.h" #include "atom.h" #include "bond.h" -#include "comm.h" #include "domain.h" #include "error.h" #include "fft3d_wrap.h" #include "force.h" #include "grid3d.h" #include "math_const.h" -#include "math_extra.h" #include "math_special.h" #include "memory.h" #include "neighbor.h" diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index e5ae0b05c8..cebf9e0000 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -26,7 +26,6 @@ #include "math_const.h" #include "memory.h" #include "neighbor.h" -#include "remap.h" #include #include diff --git a/src/LEPTON/angle_lepton.cpp b/src/LEPTON/angle_lepton.cpp index 9fe565f8ee..6efded950f 100644 --- a/src/LEPTON/angle_lepton.cpp +++ b/src/LEPTON/angle_lepton.cpp @@ -27,6 +27,8 @@ #include "neighbor.h" #include +#include +#include #include "Lepton.h" #include "lepton_utils.h" diff --git a/src/LEPTON/bond_lepton.cpp b/src/LEPTON/bond_lepton.cpp index 8679d0ed62..63c66011a1 100644 --- a/src/LEPTON/bond_lepton.cpp +++ b/src/LEPTON/bond_lepton.cpp @@ -25,6 +25,8 @@ #include "neighbor.h" #include +#include +#include #include "Lepton.h" #include "lepton_utils.h" diff --git a/src/LEPTON/dihedral_lepton.cpp b/src/LEPTON/dihedral_lepton.cpp index 069ff13d74..16975a8f52 100644 --- a/src/LEPTON/dihedral_lepton.cpp +++ b/src/LEPTON/dihedral_lepton.cpp @@ -29,6 +29,7 @@ #include "neighbor.h" #include +#include #include "Lepton.h" #include "lepton_utils.h" diff --git a/src/LEPTON/fix_wall_lepton.cpp b/src/LEPTON/fix_wall_lepton.cpp index 7530188c00..320efb090e 100644 --- a/src/LEPTON/fix_wall_lepton.cpp +++ b/src/LEPTON/fix_wall_lepton.cpp @@ -19,6 +19,8 @@ #include "Lepton.h" #include "lepton_utils.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/LEPTON/lepton_utils.cpp b/src/LEPTON/lepton_utils.cpp index 89e69beddd..c4e527d7d7 100644 --- a/src/LEPTON/lepton_utils.cpp +++ b/src/LEPTON/lepton_utils.cpp @@ -17,7 +17,6 @@ #include "lepton_utils.h" -#include "error.h" #include "input.h" #include "lammps.h" #include "pair_zbl_const.h" diff --git a/src/LEPTON/pair_lepton.cpp b/src/LEPTON/pair_lepton.cpp index adc07cbfa8..90003e9091 100644 --- a/src/LEPTON/pair_lepton.cpp +++ b/src/LEPTON/pair_lepton.cpp @@ -23,12 +23,12 @@ #include "force.h" #include "memory.h" #include "neigh_list.h" -#include "update.h" #include "Lepton.h" #include "lepton_utils.h" -#include + #include +#include #include using namespace LAMMPS_NS; diff --git a/src/LEPTON/pair_lepton_coul.cpp b/src/LEPTON/pair_lepton_coul.cpp index f7d2042874..bb6b8ed55f 100644 --- a/src/LEPTON/pair_lepton_coul.cpp +++ b/src/LEPTON/pair_lepton_coul.cpp @@ -21,16 +21,16 @@ #include "comm.h" #include "error.h" #include "force.h" -#include "memory.h" #include "neigh_list.h" #include "neighbor.h" -#include "update.h" #include "Lepton.h" #include "lepton_utils.h" #include #include +#include +#include using namespace LAMMPS_NS; diff --git a/src/LEPTON/pair_lepton_sphere.cpp b/src/LEPTON/pair_lepton_sphere.cpp index 72d0e85d0b..63b082774f 100644 --- a/src/LEPTON/pair_lepton_sphere.cpp +++ b/src/LEPTON/pair_lepton_sphere.cpp @@ -21,15 +21,15 @@ #include "comm.h" #include "error.h" #include "force.h" -#include "memory.h" #include "neigh_list.h" #include "neighbor.h" -#include "update.h" #include "Lepton.h" #include "lepton_utils.h" + #include #include +#include using namespace LAMMPS_NS; diff --git a/src/MACHDYN/fix_smd_wall_surface.cpp b/src/MACHDYN/fix_smd_wall_surface.cpp index f8a8ef970c..25e76e1dab 100644 --- a/src/MACHDYN/fix_smd_wall_surface.cpp +++ b/src/MACHDYN/fix_smd_wall_surface.cpp @@ -26,6 +26,7 @@ #include "text_file_reader.h" #include +#include #include using namespace LAMMPS_NS; diff --git a/src/MANYBODY/pair_meam_spline.cpp b/src/MANYBODY/pair_meam_spline.cpp index e888e2274c..e3d17f6fae 100644 --- a/src/MANYBODY/pair_meam_spline.cpp +++ b/src/MANYBODY/pair_meam_spline.cpp @@ -46,6 +46,7 @@ #include #include +#include using namespace LAMMPS_NS; diff --git a/src/MANYBODY/pair_meam_sw_spline.cpp b/src/MANYBODY/pair_meam_sw_spline.cpp index 5b5713dc4c..a19e1cc0fa 100644 --- a/src/MANYBODY/pair_meam_sw_spline.cpp +++ b/src/MANYBODY/pair_meam_sw_spline.cpp @@ -33,6 +33,7 @@ #include #include +#include using namespace LAMMPS_NS; diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp index 8e605caebd..12592f4af6 100644 --- a/src/MANYBODY/pair_sw_angle_table.cpp +++ b/src/MANYBODY/pair_sw_angle_table.cpp @@ -26,7 +26,6 @@ #include "math_const.h" #include "memory.h" #include "neigh_list.h" -#include "neighbor.h" #include "table_file_reader.h" #include "potential_file_reader.h" diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index 1690e647dc..4358513095 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -46,6 +46,7 @@ #include #include +#include #include using namespace LAMMPS_NS; diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 2d35528219..bd7e46b3d1 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -45,6 +45,7 @@ #include #include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index d0840c80b7..9871dc8f60 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -45,6 +45,7 @@ #include #include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/MDI/fix_mdi_engine.cpp b/src/MDI/fix_mdi_engine.cpp index 0494d08b2d..fe896d906f 100644 --- a/src/MDI/fix_mdi_engine.cpp +++ b/src/MDI/fix_mdi_engine.cpp @@ -19,7 +19,6 @@ #include "fix_mdi_engine.h" #include "error.h" -#include "update.h" #include "mdi_engine.h" diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 86dc87fd35..46071c5c90 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -22,6 +22,8 @@ #include "modify.h" #include "update.h" +#include + using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/MDI/fix_mdi_qmmm.cpp b/src/MDI/fix_mdi_qmmm.cpp index c6df52333d..d45290811f 100644 --- a/src/MDI/fix_mdi_qmmm.cpp +++ b/src/MDI/fix_mdi_qmmm.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "fix_mdi_qmmm.h" + #include "atom.h" #include "comm.h" #include "domain.h" @@ -25,6 +26,9 @@ #include "pair.h" #include "update.h" +#include +#include + using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index 9c58de7560..6d7c604fa6 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -25,12 +25,10 @@ #include "error.h" #include "fix_mdi_engine.h" #include "force.h" -#include "group.h" #include "input.h" #include "integrate.h" #include "irregular.h" #include "library.h" -#include "library_mdi.h" #include "memory.h" #include "min.h" #include "modify.h" diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp index 92b78b6afb..6294292229 100644 --- a/src/MDI/mdi_plugin.cpp +++ b/src/MDI/mdi_plugin.cpp @@ -21,9 +21,7 @@ #include "error.h" #include "input.h" #include "memory.h" -#include "modify.h" -#include #include #include diff --git a/src/MEAM/pair_meam_ms.cpp b/src/MEAM/pair_meam_ms.cpp index 982a54f546..e5cb960b59 100644 --- a/src/MEAM/pair_meam_ms.cpp +++ b/src/MEAM/pair_meam_ms.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "pair_meam_ms.h" + #include "meam.h" using namespace LAMMPS_NS; diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp index 06ec135e3c..c6dae4b0fb 100644 --- a/src/MESONT/angle_mesocnt.cpp +++ b/src/MESONT/angle_mesocnt.cpp @@ -30,6 +30,7 @@ #include "update.h" #include +#include using namespace LAMMPS_NS; using MathConst::DEG2RAD; diff --git a/src/MESONT/bond_mesocnt.cpp b/src/MESONT/bond_mesocnt.cpp index 1623c4b1fc..5f468bd720 100644 --- a/src/MESONT/bond_mesocnt.cpp +++ b/src/MESONT/bond_mesocnt.cpp @@ -24,7 +24,6 @@ #include "force.h" #include "math_const.h" #include "memory.h" -#include "neighbor.h" #include "update.h" #include diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp index 133170f883..21b04268c4 100644 --- a/src/MESONT/pair_mesocnt.cpp +++ b/src/MESONT/pair_mesocnt.cpp @@ -34,9 +34,9 @@ #include #include #include -#include +#include +#include #include -#include using namespace LAMMPS_NS; using namespace MathExtra; diff --git a/src/ML-IAP/compute_mliap.cpp b/src/ML-IAP/compute_mliap.cpp index 38e0912344..0ee35ea080 100644 --- a/src/ML-IAP/compute_mliap.cpp +++ b/src/ML-IAP/compute_mliap.cpp @@ -34,6 +34,7 @@ #include "memory.h" #include "modify.h" #include "neighbor.h" +#include "neigh_list.h" #include "pair.h" #include "update.h" diff --git a/src/ML-PACE/compute_pace.cpp b/src/ML-PACE/compute_pace.cpp index c2a0f9a9e6..fee9a0fa0e 100644 --- a/src/ML-PACE/compute_pace.cpp +++ b/src/ML-PACE/compute_pace.cpp @@ -12,7 +12,6 @@ #include "compute_pace.h" -#include "ace-evaluator/ace_abstract_basis.h" #include "ace-evaluator/ace_c_basis.h" #include "ace-evaluator/ace_evaluator.h" #include "ace-evaluator/ace_types.h" @@ -24,14 +23,10 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "update.h" -#include -#include - namespace LAMMPS_NS { struct ACECimpl { ACECimpl() : basis_set(nullptr), ace(nullptr) {} diff --git a/src/ML-PACE/pair_pace_extrapolation.cpp b/src/ML-PACE/pair_pace_extrapolation.cpp index d9b8d3588a..ec42d232af 100644 --- a/src/ML-PACE/pair_pace_extrapolation.cpp +++ b/src/ML-PACE/pair_pace_extrapolation.cpp @@ -29,15 +29,12 @@ Copyright 2022 Yury Lysogorskiy^1, Anton Bochkarev^1, Matous Mrovec^1, Ralf Drau #include "force.h" #include "math_const.h" #include "memory.h" -#include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "update.h" -#include -#include #include +#include #include "ace/ace_b_basis.h" #include "ace/ace_b_evaluator.h" diff --git a/src/ML-PACE/pair_pace_extrapolation.h b/src/ML-PACE/pair_pace_extrapolation.h index 2dcec04d4b..440d999029 100644 --- a/src/ML-PACE/pair_pace_extrapolation.h +++ b/src/ML-PACE/pair_pace_extrapolation.h @@ -28,7 +28,6 @@ PairStyle(pace/extrapolation,PairPACEExtrapolation) #define LMP_PAIR_PACE_AL_H #include "pair.h" -#include namespace LAMMPS_NS { diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp index b1b4a46482..c3582f200c 100644 --- a/src/ML-SNAP/compute_sna_atom.cpp +++ b/src/ML-SNAP/compute_sna_atom.cpp @@ -26,6 +26,7 @@ #include "memory.h" #include "error.h" +#include #include using namespace LAMMPS_NS; diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index badb808007..1917f18686 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -24,6 +24,7 @@ #include "memory.h" #include "neighbor.h" +#include #include using namespace LAMMPS_NS; diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index 6d27c1a164..73a5651e6b 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -30,6 +30,7 @@ #include "neighbor.h" #include +#include using namespace LAMMPS_NS; diff --git a/src/MOLFILE/molfile_interface.cpp b/src/MOLFILE/molfile_interface.cpp index 8f5ac8545e..84aa63cefc 100644 --- a/src/MOLFILE/molfile_interface.cpp +++ b/src/MOLFILE/molfile_interface.cpp @@ -26,7 +26,6 @@ #include #include -#include #if vmdplugin_ABIVERSION < 16 #error "unsupported VMD molfile plugin ABI version" diff --git a/src/OPENMP/angle_lepton_omp.cpp b/src/OPENMP/angle_lepton_omp.cpp index f57cf916a2..918fb57871 100644 --- a/src/OPENMP/angle_lepton_omp.cpp +++ b/src/OPENMP/angle_lepton_omp.cpp @@ -16,13 +16,16 @@ ------------------------------------------------------------------------- */ #include "angle_lepton_omp.h" + #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" #include "neighbor.h" #include "suffix.h" #include +#include #include "Lepton.h" #include "lepton_utils.h" diff --git a/src/OPENMP/bond_lepton_omp.cpp b/src/OPENMP/bond_lepton_omp.cpp index d9982b08f8..995e2fac09 100644 --- a/src/OPENMP/bond_lepton_omp.cpp +++ b/src/OPENMP/bond_lepton_omp.cpp @@ -18,11 +18,13 @@ #include "bond_lepton_omp.h" #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" #include "neighbor.h" #include "suffix.h" #include +#include #include "Lepton.h" #include "lepton_utils.h" diff --git a/src/OPENMP/dihedral_lepton_omp.cpp b/src/OPENMP/dihedral_lepton_omp.cpp index 37748ce9d5..206749fcfa 100644 --- a/src/OPENMP/dihedral_lepton_omp.cpp +++ b/src/OPENMP/dihedral_lepton_omp.cpp @@ -18,12 +18,14 @@ #include "dihedral_lepton_omp.h" #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" #include "math_extra.h" #include "neighbor.h" #include "suffix.h" #include +#include #include "Lepton.h" #include "lepton_utils.h" diff --git a/src/OPENMP/fix_nh_omp.cpp b/src/OPENMP/fix_nh_omp.cpp index d3565c4994..7ef69af0fe 100644 --- a/src/OPENMP/fix_nh_omp.cpp +++ b/src/OPENMP/fix_nh_omp.cpp @@ -22,7 +22,6 @@ #include "compute.h" #include "domain.h" #include "error.h" -#include "modify.h" #include diff --git a/src/OPENMP/fix_rigid_nh_omp.cpp b/src/OPENMP/fix_rigid_nh_omp.cpp index 19e5d4f240..f5e4a1f49d 100644 --- a/src/OPENMP/fix_rigid_nh_omp.cpp +++ b/src/OPENMP/fix_rigid_nh_omp.cpp @@ -30,7 +30,6 @@ #include "kspace.h" #include "math_const.h" #include "math_extra.h" -#include "modify.h" #include "rigid_const.h" #include "update.h" diff --git a/src/OPENMP/npair_bin_omp.cpp b/src/OPENMP/npair_bin_omp.cpp index 5b2189dec2..7922d76612 100644 --- a/src/OPENMP/npair_bin_omp.cpp +++ b/src/OPENMP/npair_bin_omp.cpp @@ -25,6 +25,8 @@ #include "my_page.h" #include "neigh_list.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/OPENMP/npair_multi_old_omp.cpp b/src/OPENMP/npair_multi_old_omp.cpp index d45f2d1f5f..fa790e177a 100644 --- a/src/OPENMP/npair_multi_old_omp.cpp +++ b/src/OPENMP/npair_multi_old_omp.cpp @@ -24,6 +24,8 @@ #include "my_page.h" #include "neigh_list.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/OPENMP/npair_multi_omp.cpp b/src/OPENMP/npair_multi_omp.cpp index 3f8604572c..cbc21ebc29 100644 --- a/src/OPENMP/npair_multi_omp.cpp +++ b/src/OPENMP/npair_multi_omp.cpp @@ -26,6 +26,8 @@ #include "neigh_list.h" #include "neighbor.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/OPENMP/npair_nsq_omp.cpp b/src/OPENMP/npair_nsq_omp.cpp index c482fc8f2d..5d6aa518b0 100644 --- a/src/OPENMP/npair_nsq_omp.cpp +++ b/src/OPENMP/npair_nsq_omp.cpp @@ -27,6 +27,8 @@ #include "neigh_list.h" #include "neighbor.h" +#include + using namespace LAMMPS_NS; using namespace NeighConst; diff --git a/src/OPENMP/npair_respa_bin_omp.cpp b/src/OPENMP/npair_respa_bin_omp.cpp index c958167ba0..a069affb06 100644 --- a/src/OPENMP/npair_respa_bin_omp.cpp +++ b/src/OPENMP/npair_respa_bin_omp.cpp @@ -25,6 +25,8 @@ #include "my_page.h" #include "neigh_list.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/OPENMP/npair_respa_nsq_omp.cpp b/src/OPENMP/npair_respa_nsq_omp.cpp index 6815b21544..deba473678 100644 --- a/src/OPENMP/npair_respa_nsq_omp.cpp +++ b/src/OPENMP/npair_respa_nsq_omp.cpp @@ -26,6 +26,8 @@ #include "my_page.h" #include "neigh_list.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_lepton_coul_omp.cpp b/src/OPENMP/pair_lepton_coul_omp.cpp index 532c16d797..ae737ef1cb 100644 --- a/src/OPENMP/pair_lepton_coul_omp.cpp +++ b/src/OPENMP/pair_lepton_coul_omp.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" #include "neigh_list.h" #include "suffix.h" @@ -26,6 +27,7 @@ #include #include +#include using namespace LAMMPS_NS; diff --git a/src/OPENMP/pair_lepton_omp.cpp b/src/OPENMP/pair_lepton_omp.cpp index 58692e52d6..3b07a7b757 100644 --- a/src/OPENMP/pair_lepton_omp.cpp +++ b/src/OPENMP/pair_lepton_omp.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" #include "neigh_list.h" #include "suffix.h" @@ -23,8 +24,9 @@ #include "Lepton.h" #include "lepton_utils.h" #include "omp_compat.h" -#include + #include +#include using namespace LAMMPS_NS; diff --git a/src/OPENMP/pair_lepton_sphere_omp.cpp b/src/OPENMP/pair_lepton_sphere_omp.cpp index 79afe27717..6de9714f3e 100644 --- a/src/OPENMP/pair_lepton_sphere_omp.cpp +++ b/src/OPENMP/pair_lepton_sphere_omp.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" #include "neigh_list.h" #include "suffix.h" @@ -26,6 +27,7 @@ #include #include +#include using namespace LAMMPS_NS; diff --git a/src/OPENMP/pair_lj_expand_sphere_omp.cpp b/src/OPENMP/pair_lj_expand_sphere_omp.cpp index c19d3e7a7f..40f878cdc2 100644 --- a/src/OPENMP/pair_lj_expand_sphere_omp.cpp +++ b/src/OPENMP/pair_lj_expand_sphere_omp.cpp @@ -21,6 +21,8 @@ #include "neigh_list.h" #include "suffix.h" +#include + #include "omp_compat.h" using namespace LAMMPS_NS; using MathSpecial::powint; diff --git a/src/OPENMP/pair_rebomos_omp.cpp b/src/OPENMP/pair_rebomos_omp.cpp index 5143fd0f63..06b979d41a 100644 --- a/src/OPENMP/pair_rebomos_omp.cpp +++ b/src/OPENMP/pair_rebomos_omp.cpp @@ -47,7 +47,6 @@ #endif using namespace LAMMPS_NS; -using namespace MathConst; using MathSpecial::cube; using MathSpecial::powint; using MathSpecial::square; diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp index a2720a3f64..eb9c790422 100644 --- a/src/POEMS/fix_poems.cpp +++ b/src/POEMS/fix_poems.cpp @@ -36,7 +36,7 @@ #include #include -#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/PTM/compute_ptm_atom.cpp b/src/PTM/compute_ptm_atom.cpp index e66bc1a17d..4d6cd4bc01 100644 --- a/src/PTM/compute_ptm_atom.cpp +++ b/src/PTM/compute_ptm_atom.cpp @@ -28,7 +28,6 @@ under #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "update.h" diff --git a/src/PTM/ptm_convex_hull_incremental.h b/src/PTM/ptm_convex_hull_incremental.h index 796c787937..81fc92d829 100644 --- a/src/PTM/ptm_convex_hull_incremental.h +++ b/src/PTM/ptm_convex_hull_incremental.h @@ -11,7 +11,6 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #define PTM_CONVEX_HULL_INCREMENTAL_H #include "ptm_constants.h" -#include #include namespace ptm { diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp index 0db468d701..87a57187bf 100644 --- a/src/PYTHON/python_impl.cpp +++ b/src/PYTHON/python_impl.cpp @@ -17,7 +17,6 @@ #include "python_impl.h" -#include "comm.h" #include "error.h" #include "input.h" #include "memory.h" diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 22632cf786..411bdfb60b 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -27,9 +27,7 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "pair.h" #include "respa.h" -#include "suffix.h" #include "text_file_reader.h" #include "update.h" diff --git a/src/REAXFF/compute_reaxff_atom.cpp b/src/REAXFF/compute_reaxff_atom.cpp index 212d117ac7..0371f75120 100644 --- a/src/REAXFF/compute_reaxff_atom.cpp +++ b/src/REAXFF/compute_reaxff_atom.cpp @@ -17,8 +17,8 @@ ------------------------------------------------------------------------- */ #include "compute_reaxff_atom.h" + #include "atom.h" -#include "molecule.h" #include "update.h" #include "force.h" #include "memory.h" diff --git a/src/REAXFF/fix_acks2_reaxff.cpp b/src/REAXFF/fix_acks2_reaxff.cpp index 68de1c8ed1..4fd86605fa 100644 --- a/src/REAXFF/fix_acks2_reaxff.cpp +++ b/src/REAXFF/fix_acks2_reaxff.cpp @@ -33,6 +33,7 @@ #include #include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/REAXFF/reaxff_ffield.cpp b/src/REAXFF/reaxff_ffield.cpp index 6ca8dc6256..b941d7d0f0 100644 --- a/src/REAXFF/reaxff_ffield.cpp +++ b/src/REAXFF/reaxff_ffield.cpp @@ -30,7 +30,6 @@ #include "error.h" #include "memory.h" #include "text_file_reader.h" -#include "tokenizer.h" #include "utils.h" #include diff --git a/src/REPLICA/fix_alchemy.cpp b/src/REPLICA/fix_alchemy.cpp index 2fe4417161..b14c6bc22d 100644 --- a/src/REPLICA/fix_alchemy.cpp +++ b/src/REPLICA/fix_alchemy.cpp @@ -21,7 +21,6 @@ #include "input.h" #include "memory.h" #include "modify.h" -#include "respa.h" #include "universe.h" #include "update.h" #include "variable.h" diff --git a/src/REPLICA/fix_pimd_langevin.cpp b/src/REPLICA/fix_pimd_langevin.cpp index 01cfa66ebd..c6886fbed7 100644 --- a/src/REPLICA/fix_pimd_langevin.cpp +++ b/src/REPLICA/fix_pimd_langevin.cpp @@ -41,7 +41,6 @@ #include "random_mars.h" #include "universe.h" #include "update.h" -#include "utils.h" #include #include diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index adbdb4d742..77bc45e6e3 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -33,7 +33,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/REPLICA/temper_npt.cpp b/src/REPLICA/temper_npt.cpp index d814bf6725..aa72047fe7 100644 --- a/src/REPLICA/temper_npt.cpp +++ b/src/REPLICA/temper_npt.cpp @@ -35,7 +35,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/SMTBQ/pair_smatb.cpp b/src/SMTBQ/pair_smatb.cpp index 85446b7a62..ab6aee557e 100644 --- a/src/SMTBQ/pair_smatb.cpp +++ b/src/SMTBQ/pair_smatb.cpp @@ -26,6 +26,7 @@ #include "neighbor.h" #include +#include using namespace LAMMPS_NS; diff --git a/src/SMTBQ/pair_smatb_single.cpp b/src/SMTBQ/pair_smatb_single.cpp index 756941b2b7..4506a1093c 100644 --- a/src/SMTBQ/pair_smatb_single.cpp +++ b/src/SMTBQ/pair_smatb_single.cpp @@ -26,6 +26,7 @@ #include "neighbor.h" #include +#include using namespace LAMMPS_NS; diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp index 4e4a6109fa..3696a3ab6c 100644 --- a/src/SMTBQ/pair_smtbq.cpp +++ b/src/SMTBQ/pair_smtbq.cpp @@ -60,6 +60,7 @@ #include #include +#include #include #include diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index ac54f069a9..fb8b7d8353 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -44,6 +44,7 @@ #include #include +#include using namespace LAMMPS_NS; diff --git a/src/npair_halffull.cpp b/src/npair_halffull.cpp index b3d8d4f50e..aa560b5731 100644 --- a/src/npair_halffull.cpp +++ b/src/npair_halffull.cpp @@ -19,6 +19,8 @@ #include "my_page.h" #include "neigh_list.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/npair_multi.cpp b/src/npair_multi.cpp index b5f813c0a8..44c68a9195 100644 --- a/src/npair_multi.cpp +++ b/src/npair_multi.cpp @@ -24,6 +24,8 @@ #include "neighbor.h" #include "neigh_list.h" +#include + using namespace LAMMPS_NS; using namespace NeighConst; diff --git a/src/npair_multi_old.cpp b/src/npair_multi_old.cpp index a4ca1e7361..3d983bd7fd 100644 --- a/src/npair_multi_old.cpp +++ b/src/npair_multi_old.cpp @@ -23,6 +23,8 @@ #include "my_page.h" #include "neigh_list.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/npair_nsq.cpp b/src/npair_nsq.cpp index c2f43d9cb0..9f469de480 100644 --- a/src/npair_nsq.cpp +++ b/src/npair_nsq.cpp @@ -24,6 +24,8 @@ #include "neigh_list.h" #include "neighbor.h" +#include + using namespace LAMMPS_NS; using namespace NeighConst; diff --git a/src/npair_respa_bin.cpp b/src/npair_respa_bin.cpp index f2fb9f7486..5347f4d3a0 100644 --- a/src/npair_respa_bin.cpp +++ b/src/npair_respa_bin.cpp @@ -23,6 +23,8 @@ #include "my_page.h" #include "neigh_list.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/npair_respa_nsq.cpp b/src/npair_respa_nsq.cpp index 9ca166a491..065c9eb6d6 100644 --- a/src/npair_respa_nsq.cpp +++ b/src/npair_respa_nsq.cpp @@ -24,6 +24,8 @@ #include "my_page.h" #include "neigh_list.h" +#include + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/replicate.cpp b/src/replicate.cpp index b27304a2a0..710361e55c 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -21,6 +21,7 @@ #include "domain.h" #include "error.h" #include "memory.h" +#include "molecule.h" #include "special.h" #include "label_map.h" diff --git a/src/rerun.cpp b/src/rerun.cpp index 74a8956994..96491bab36 100644 --- a/src/rerun.cpp +++ b/src/rerun.cpp @@ -26,6 +26,7 @@ #include "update.h" #include "variable.h" +#include #include using namespace LAMMPS_NS; diff --git a/src/reset_atoms_image.cpp b/src/reset_atoms_image.cpp index 84df5bf746..63030c632b 100644 --- a/src/reset_atoms_image.cpp +++ b/src/reset_atoms_image.cpp @@ -22,7 +22,6 @@ #include "group.h" #include "input.h" #include "modify.h" -#include "update.h" #include "variable.h" #include diff --git a/src/utils.cpp b/src/utils.cpp index bde6dffca5..8aa33e14e6 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -33,6 +33,7 @@ #include #include #include +#include /*! \file utils.cpp */