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get rid of some non-ASCII characters

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This commit is contained in:
Axel Kohlmeyer
2024-09-25 22:00:21 -04:00
parent 385a0da892
commit c6fdd8ddb6
48 changed files with 71 additions and 75 deletions
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1
src/CG-DNA/pair_oxdna_excv.cpp
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@ -936,7 +936,6 @@ int PairOxdnaExcv::pack_forward_comm(int n, int *list, double *buf,
void PairOxdnaExcv::unpack_forward_comm(int n, int first, double *buf) void PairOxdnaExcv::unpack_forward_comm(int n, int first, double *buf)
{ {
int i,m,last; int i,m,last;
m = 0; m = 0;
last = first + n; last = first + n;
for (i = first; i < last; i++) { for (i = first; i < last; i++) {

2
src/DPD-BASIC/pair_dpd_ext.cpp
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@ -13,7 +13,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lísal (ICPF, UJEP) Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lisal (ICPF, UJEP)
based on pair style dpd by: Kurt Smith (U Pittsburgh) based on pair style dpd by: Kurt Smith (U Pittsburgh)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */

2
src/DPD-BASIC/pair_dpd_ext_tstat.cpp
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@ -13,7 +13,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lísal (ICPF, UJEP) Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lisal (ICPF, UJEP)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "pair_dpd_ext_tstat.h" #include "pair_dpd_ext_tstat.h"

2
src/ELECTRODE/boundary_correction.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "boundary_correction.h" #include "boundary_correction.h"

2
src/ELECTRODE/boundary_correction.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifndef LMP_BOUNDARY_CORRECTION_H #ifndef LMP_BOUNDARY_CORRECTION_H

2
src/ELECTRODE/electrode_kspace.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifndef LMP_ELECTRODE_KSPACE_H #ifndef LMP_ELECTRODE_KSPACE_H

2
src/ELECTRODE/electrode_math.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifndef LMP_ELECTRODE_MATH_H #ifndef LMP_ELECTRODE_MATH_H

2
src/ELECTRODE/electrode_matrix.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "electrode_matrix.h" #include "electrode_matrix.h"

2
src/ELECTRODE/electrode_matrix.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifndef LMP_ELECTRODE_MATRIX_H #ifndef LMP_ELECTRODE_MATRIX_H

2
src/ELECTRODE/electrode_vector.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "electrode_vector.h" #include "electrode_vector.h"

2
src/ELECTRODE/electrode_vector.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifndef LMP_ELECTRODE_VECTOR_H #ifndef LMP_ELECTRODE_VECTOR_H

2
src/ELECTRODE/ewald_electrode.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "ewald_electrode.h" #include "ewald_electrode.h"

2
src/ELECTRODE/ewald_electrode.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifdef KSPACE_CLASS #ifdef KSPACE_CLASS

2
src/ELECTRODE/fix_electrode_conp.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "fix_electrode_conp.h" #include "fix_electrode_conp.h"

2
src/ELECTRODE/fix_electrode_conp.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifdef FIX_CLASS #ifdef FIX_CLASS

2
src/ELECTRODE/fix_electrode_conq.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "fix_electrode_conq.h" #include "fix_electrode_conq.h"

2
src/ELECTRODE/fix_electrode_conq.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifdef FIX_CLASS #ifdef FIX_CLASS

2
src/ELECTRODE/fix_electrode_thermo.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "fix_electrode_thermo.h" #include "fix_electrode_thermo.h"

2
src/ELECTRODE/fix_electrode_thermo.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifdef FIX_CLASS #ifdef FIX_CLASS

2
src/ELECTRODE/pppm_electrode.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "pppm_electrode.h" #include "pppm_electrode.h"

2
src/ELECTRODE/pppm_electrode.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifdef KSPACE_CLASS #ifdef KSPACE_CLASS

2
src/ELECTRODE/slab_2d.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "slab_2d.h" #include "slab_2d.h"

2
src/ELECTRODE/slab_2d.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifndef LMP_SLAB_2D_H #ifndef LMP_SLAB_2D_H

2
src/ELECTRODE/slab_dipole.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "slab_dipole.h" #include "slab_dipole.h"

2
src/ELECTRODE/slab_dipole.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifndef LMP_SLAB_DIPOLE_H #ifndef LMP_SLAB_DIPOLE_H

2
src/ELECTRODE/wire_dipole.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "wire_dipole.h" #include "wire_dipole.h"

2
src/ELECTRODE/wire_dipole.h
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#ifndef LMP_WIRE_DIPOLE_H #ifndef LMP_WIRE_DIPOLE_H

4
src/KOKKOS/math_special_kokkos.cpp
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@ -18,7 +18,7 @@ using namespace LAMMPS_NS;
* *
* Copyright: * Copyright:
* (C) 2012 Massachusetts Institute of Technology * (C) 2012 Massachusetts Institute of Technology
* (C) 2013 Forschungszentrum Jülich GmbH * (C) 2013 Forschungszentrum Juelich GmbH
* *
* Licence: * Licence:
* Permission is hereby granted, free of charge, to any person obtaining * Permission is hereby granted, free of charge, to any person obtaining
@ -42,7 +42,7 @@ using namespace LAMMPS_NS;
* *
* Authors: * Authors:
* Steven G. Johnson, Massachusetts Institute of Technology, 2012, core author * Steven G. Johnson, Massachusetts Institute of Technology, 2012, core author
* Joachim Wuttke, Forschungszentrum Jülich, 2013, package maintainer * Joachim Wuttke, Forschungszentrum Juelich, 2013, package maintainer
* *
* Website: * Website:
* https://jugit.fz-juelich.de/mlz/libcerf * https://jugit.fz-juelich.de/mlz/libcerf

2
src/KOKKOS/pair_uf3_kokkos.cpp
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@ -13,7 +13,7 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: Ajinkya Hire (Univ. of Florida), Contributing author: Ajinkya Hire (Univ. of Florida),
Hendrik Kraß (Univ. of Constance), Hendrik Krass (Univ. of Constance),
Matthias Rupp (Luxembourg Institute of Science and Technology), Matthias Rupp (Luxembourg Institute of Science and Technology),
Richard Hennig (Univ of Florida) Richard Hennig (Univ of Florida)
---------------------------------------------------------------------- */ ---------------------------------------------------------------------- */

2
src/KOKKOS/pair_uf3_kokkos.h
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@ -13,7 +13,7 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: Ajinkya Hire (Univ. of Florida), Contributing author: Ajinkya Hire (Univ. of Florida),
Hendrik Kraß (Univ. of Constance), Hendrik Krass (Univ. of Constance),
Matthias Rupp (Luxembourg Institute of Science and Technology), Matthias Rupp (Luxembourg Institute of Science and Technology),
Richard Hennig (Univ of Florida) Richard Hennig (Univ of Florida)
---------------------------------------------------------------------- */ ---------------------------------------------------------------------- */

2
src/MANYBODY/pair_lcbop.cpp
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@ -13,7 +13,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: Dominik Wójt (Wroclaw University of Technology) Contributing author: Dominik Wojt (Wroclaw University of Technology)
based on pair_airebo by Ase Henry (MIT) based on pair_airebo by Ase Henry (MIT)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */

2
src/MEAM/meam_funcs.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: Sebastian Hütter (OvGU) Contributing author: Sebastian Huetter (OvGU)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "meam.h" #include "meam.h"

2
src/MEAM/meam_impl.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: Sebastian Hütter (OvGU) Contributing author: Sebastian Huetter (OvGU)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "meam.h" #include "meam.h"

2
src/MISC/fix_ipi.cpp
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@ -40,7 +40,7 @@ using namespace FixConst;
* Please cite: * Please cite:
* Ceriotti, M., More, J., & Manolopoulos, D. E. (2014). * Ceriotti, M., More, J., & Manolopoulos, D. E. (2014).
* i-PI: A Python interface for ab initio path integral molecular dynamics simulations. * i-PI: A Python interface for ab initio path integral molecular dynamics simulations.
* Computer Physics Communications, 185, 1019–1026. doi:10.1016/j.cpc.2013.10.027 * Computer Physics Communications, 185, 1019-1026. doi:10.1016/j.cpc.2013.10.027
* And see [https://github.com/i-pi/i-pi] to download a version of i-PI * And see [https://github.com/i-pi/i-pi] to download a version of i-PI
******************************************************************************************/ ******************************************************************************************/

2
src/ML-IAP/mliap_model_nn.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: Pedro Antonio Santos Flórez (UNLV) Contributing author: Pedro Antonio Santos Florez (UNLV)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "mliap_model_nn.h" #include "mliap_model_nn.h"

2
src/ML-UF3/pair_uf3.cpp
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@ -13,7 +13,7 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: Ajinkya Hire (Univ. of Florida), Contributing author: Ajinkya Hire (Univ. of Florida),
Hendrik Kraß (Univ. of Constance), Hendrik Krass (Univ. of Constance),
Matthias Rupp (Luxembourg Institute of Science and Technology), Matthias Rupp (Luxembourg Institute of Science and Technology),
Richard Hennig (Univ of Florida) Richard Hennig (Univ of Florida)
---------------------------------------------------------------------- */ ---------------------------------------------------------------------- */

2
src/ML-UF3/pair_uf3.h
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@ -13,7 +13,7 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: Ajinkya Hire (Univ. of Florida), Contributing author: Ajinkya Hire (Univ. of Florida),
Hendrik Kraß (Univ. of Constance), Hendrik Krass (Univ. of Constance),
Matthias Rupp (Luxembourg Institute of Science and Technology), Matthias Rupp (Luxembourg Institute of Science and Technology),
Richard Hennig (Univ of Florida) Richard Hennig (Univ of Florida)
---------------------------------------------------------------------- */ ---------------------------------------------------------------------- */

2
src/REACTION/fix_bond_react.cpp
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@ -844,7 +844,7 @@ void FixBondReact::init_list(int /*id*/, NeighList *ptr)
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Identify all pairs of potentially reactive atoms for this time step. Identify all pairs of potentially reactive atoms for this time step.
This function is modified from LAMMPS’ fix bond/create. This function is modified from LAMMPS' fix bond/create.
---------------------------------------------------------------------- */ ---------------------------------------------------------------------- */
void FixBondReact::post_integrate() void FixBondReact::post_integrate()

9
src/SMTBQ/pair_smtbq.cpp
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@ -14,7 +14,7 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
The SMTBQ code has been developed with the financial support of CNRS and The SMTBQ code has been developed with the financial support of CNRS and
of the Regional Council of Burgundy (Convention n¡ 2010-9201AAO037S03129) of the Regional Council of Burgundy (Convention No 2010-9201AAO037S03129)
Copyright (2015) Copyright (2015)
Universite de Bourgogne : Nicolas SALLES, Olivier POLITANO Universite de Bourgogne : Nicolas SALLES, Olivier POLITANO
@ -27,7 +27,7 @@
Contact: Nicolas Salles <nsalles33@gmail.com> Contact: Nicolas Salles <nsalles33@gmail.com>
Olivier Politano <olivier.politano@u-bourgogne.fr> Olivier Politano <olivier.politano@u-bourgogne.fr>
Robert Tétot <robert.tetot@universite-paris-saclay.fr> Robert Tetot <robert.tetot@universite-paris-saclay.fr>
This program is free software; you can redistribute it and/or This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License as modify it under the terms of the GNU General Public License as
@ -895,7 +895,7 @@ void PairSMTBQ::compute(int eflag, int vflag)
3 -> Short int. Ox-Ox 3 -> Short int. Ox-Ox
4 -> Short int. SMTB (repulsion) 4 -> Short int. SMTB (repulsion)
5 -> Covalent energy SMTB 5 -> Covalent energy SMTB
6 -> Somme des Q(i)² 6 -> Sum over Q(i)**2
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* -------------- N-body forces Calcul --------------- */ /* -------------- N-body forces Calcul --------------- */
@ -2980,9 +2980,6 @@ void PairSMTBQ::groupQEqAllParallel_QEq()
ngp = igp = 0; nelt[ngp] = 0; ngp = igp = 0; nelt[ngp] = 0;
// On prend un oxygène
// printf ("[me %d] On prend un oxygene\n",me);
for (ii = 0; ii < inum; ii++) { for (ii = 0; ii < inum; ii++) {
i = ilist[ii] ; itype = map[type[i]]; i = ilist[ii] ; itype = map[type[i]];
if (itype != 0 || flag_QEq[i] == 0) continue; if (itype != 0 || flag_QEq[i] == 0) continue;

4
src/SPH/pair_sph_lj.cpp
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@ -292,7 +292,7 @@ double PairSPHLJ::init_one(int i, int j)
/* --------------------------------------------------------------------------------------------- */ /* --------------------------------------------------------------------------------------------- */
/* Lennard-Jones EOS, /* Lennard-Jones EOS,
Francis H. Ree Francis H. Ree
"Analytic representation of thermodynamic data for the Lennard‐Jones fluid", Analytic representation of thermodynamic data for the Lennard-Jones fluid,
Journal of Chemical Physics 73 pp. 5401-5403 (1980) Journal of Chemical Physics 73 pp. 5401-5403 (1980)
*/ */
@ -331,7 +331,7 @@ void PairSPHLJ::LJEOS2(double rho, double e, double cv, double *p, double *c)
/* ------------------------------------------------------------------------------ */ /* ------------------------------------------------------------------------------ */
/* Jirí Kolafa, Ivo Nezbeda /* Jiri Kolafa, Ivo Nezbeda
* "The Lennard-Jones fluid: an accurate analytic and theoretically-based equation of state", * "The Lennard-Jones fluid: an accurate analytic and theoretically-based equation of state",
* Fluid Phase Equilibria 100 pp. 1-34 (1994) */ * Fluid Phase Equilibria 100 pp. 1-34 (1994) */
/*double PairSPHLJ::LJEOS2(double rho, double e, double cv) { /*double PairSPHLJ::LJEOS2(double rho, double e, double cv) {

2
src/SPIN/fix_neb_spin.cpp
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@ -16,7 +16,7 @@
Contributing authors: Julien Tranchida (SNL) Contributing authors: Julien Tranchida (SNL)
Please cite the related publication: Please cite the related publication:
Bessarab, P. F., Uzdin, V. M., & Jónsson, H. (2015). Bessarab, P. F., Uzdin, V. M., & Jonsson, H. (2015).
Method for finding mechanism and activation energy of magnetic transitions, Method for finding mechanism and activation energy of magnetic transitions,
applied to skyrmion and antivortex annihilation. applied to skyrmion and antivortex annihilation.
Computer Physics Communications, 196, 335-347. Computer Physics Communications, 196, 335-347.

2
src/SPIN/min_spin_cg.cpp
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@ -17,7 +17,7 @@
Julien Tranchida (SNL) Julien Tranchida (SNL)
Please cite the related publication: Please cite the related publication:
Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust Ivanov, A. V., Uzdin, V. M., & Jonsson, H. (2019). Fast and Robust
Algorithm for the Minimisation of the Energy of Spin Systems. arXiv Algorithm for the Minimisation of the Energy of Spin Systems. arXiv
preprint arXiv:1904.02669. preprint arXiv:1904.02669.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */

2
src/SPIN/min_spin_lbfgs.cpp
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@ -17,7 +17,7 @@
Julien Tranchida (SNL) Julien Tranchida (SNL)
Please cite the related publication: Please cite the related publication:
Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust Ivanov, A. V., Uzdin, V. M., & Jonsson, H. (2019). Fast and Robust
Algorithm for the Minimisation of the Energy of Spin Systems. arXiv Algorithm for the Minimisation of the Energy of Spin Systems. arXiv
preprint arXiv:1904.02669. preprint arXiv:1904.02669.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */

2
src/SPIN/neb_spin.cpp
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@ -16,7 +16,7 @@
Contributing authors: Julien Tranchida (SNL) Contributing authors: Julien Tranchida (SNL)
Please cite the related publication: Please cite the related publication:
Bessarab, P. F., Uzdin, V. M., & Jónsson, H. (2015). Bessarab, P. F., Uzdin, V. M., & Jonsson, H. (2015).
Method for finding mechanism and activation energy of magnetic transitions, Method for finding mechanism and activation energy of magnetic transitions,
applied to skyrmion and antivortex annihilation. applied to skyrmion and antivortex annihilation.
Computer Physics Communications, 196, 335-347. Computer Physics Communications, 196, 335-347.

2
src/label_map.cpp
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@ -33,7 +33,7 @@ static const char cite_type_label_framework[] =
" year = 2024,\n" " year = 2024,\n"
" volume = 128,\n" " volume = 128,\n"
" number = 13,\n" " number = 13,\n"
" pages = {3282–-3297}\n" " pages = {3282--3297}\n"
"}\n\n"; "}\n\n";
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

4
src/math_special.cpp
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@ -209,7 +209,7 @@ double MathSpecial::factorial(const int n)
* *
* Copyright: * Copyright:
* (C) 2012 Massachusetts Institute of Technology * (C) 2012 Massachusetts Institute of Technology
* (C) 2013 Forschungszentrum Jülich GmbH * (C) 2013 Forschungszentrum Juelich GmbH
* *
* Licence: * Licence:
* Permission is hereby granted, free of charge, to any person obtaining * Permission is hereby granted, free of charge, to any person obtaining
@ -233,7 +233,7 @@ double MathSpecial::factorial(const int n)
* *
* Authors: * Authors:
* Steven G. Johnson, Massachusetts Institute of Technology, 2012, core author * Steven G. Johnson, Massachusetts Institute of Technology, 2012, core author
* Joachim Wuttke, Forschungszentrum Jülich, 2013, package maintainer * Joachim Wuttke, Forschungszentrum Juelich, 2013, package maintainer
* *
* Website: * Website:
* https://jugit.fz-juelich.de/mlz/libcerf * https://jugit.fz-juelich.de/mlz/libcerf

2
src/min_fire.cpp
View File

@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Julien Guénolé, CNRS and Contributing authors: Julien Guenole, CNRS and
Erik Bitzek, FAU Erlangen-Nuernberg Erik Bitzek, FAU Erlangen-Nuernberg
Support for ABC-FIRE: Support for ABC-FIRE: