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490 ============================================
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518 ============================================
520 1. Trajectory file reading using VMD plugins
521 ============================================
523 Files: src/external/vmd_molfile/
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561 2. Internal FFT (ffpack)
562 ========================
564 Files: src/external/fftpack/fftpack.c
566 Copyright (c) 2005-2011, NumPy Developers.
569 Redistribution and use in source and binary forms, with or without
570 modification, are permitted provided that the following conditions are
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597 fftpack.c : A set of FFT routines in C.
598 Algorithmically based on Fortran-77 FFTPACK by Paul N. Swarztrauber (Version 4, 1985).
603 Files: src/external/thread_mpi/
605 Copyright (c) 2009-2012, Sander Pronk & Erik Lindahl.
608 Redistribution and use in source and binary forms, with or without
609 modification, are permitted provided that the following conditions are met:
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619 THIS SOFTWARE IS PROVIDED BY US ''AS IS'' AND ANY
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639 These files are semi-automatic translations by f2c from the original netlib BLAS library.
640 The source has been modified to (mostly) use modern C formatting, and to get rid of
641 compiler warnings. Any errors in doing this should be blamed on the GROMACS developers, and
642 not the reference BLAS implementation.
644 The reference BLAS implementation is available from http://www.netlib.org/blas
646 BLAS does not come with a formal named "license", but a general statement that
648 "The reference BLAS is a freely-available software package. It is available from netlib
649 via anonymous ftp and the World Wide Web. Thus, it can be included in commercial software
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652 While the rest of GROMACS is LGPL, we think it's only fair to give you the same rights to
653 our modified BLAS files as the original netlib versions, so do what you want with them.
654 However, be warned that we have only tested that they do the right thing in the cases used
655 in GROMACS (primarily full & sparse matrix diagonalization), so in most cases it is a much
656 better idea to use the full reference implementation.
658 Erik Lindahl, 2008-10-07.
663 These files are semi-automatic translations by f2c from the original netlib LAPACK library.
664 The source has been modified to (mostly) use modern C formatting, and to get rid of
665 compiler warnings. Any errors in doing this should be blamed on the GROMACS developers, and
666 not the reference LAPACK implementation.
668 The reference LAPACK implementation is available from http://www.netlib.org/lapack
670 LAPACK does not come with a formal named "license", but a general statement saying:
672 "The reference LAPACK is a freely-available software package. It is available from netlib
673 via anonymous ftp and the World Wide Web. Thus, it can be included in commercial software
674 packages (and has been). We only ask that proper credit be given to the authors."
676 While the rest of GROMACS is LGPL, we think it's only fair to give you the same rights to
677 our modified LAPACK files as the original netlib versions, so do what you want with them.
679 However, be warned that we have only tested that they do the right thing in the cases used
680 in GROMACS (primarily full & sparse matrix diagonalization), so in most cases it is a much
681 better idea to use the full reference implementation.
683 Erik Lindahl, 2008-10-07.
685 6. Parts of Boost C++ library
686 =============================
688 Files: src/gromacs/utility/current_function.h
689 src/gromacs/utility/path.cpp
691 Boost Software License - Version 1.0 - August 17th, 2003
693 Permission is hereby granted, free of charge, to any person or organization
694 obtaining a copy of the software and accompanying documentation covered by
695 this license (the "Software") to use, reproduce, display, distribute,
696 execute, and transmit the Software, and to prepare derivative works of the
697 Software, and to permit third-parties to whom the Software is furnished to
698 do so, all subject to the following:
700 The copyright notices in the Software and this entire statement, including
701 the above license grant, this restriction and the following disclaimer,
702 must be included in all copies of the Software, in whole or in part, and
703 all derivative works of the Software, unless such copies or derivative
704 works are solely in the form of machine-executable object code generated by
705 a source language processor.
707 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
708 IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
709 FITNESS FOR A PARTICULAR PURPOSE, TITLE AND NON-INFRINGEMENT. IN NO EVENT
710 SHALL THE COPYRIGHT HOLDERS OR ANYONE DISTRIBUTING THE SOFTWARE BE LIABLE
711 FOR ANY DAMAGES OR OTHER LIABILITY, WHETHER IN CONTRACT, TORT OR OTHERWISE,
712 ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
713 DEALINGS IN THE SOFTWARE.
715 7. Google Test and Google Mock
716 ===============================
718 Files: src/external/googletest/*
720 Copyright 2008, Google Inc.
723 Redistribution and use in source and binary forms, with or without
724 modification, are permitted provided that the following conditions are
727 * Redistributions of source code must retain the above copyright
728 notice, this list of conditions and the following disclaimer.
729 * Redistributions in binary form must reproduce the above
730 copyright notice, this list of conditions and the following disclaimer
731 in the documentation and/or other materials provided with the
733 * Neither the name of Google Inc. nor the names of its
734 contributors may be used to endorse or promote products derived from
735 this software without specific prior written permission.
737 THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
738 "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
739 LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
740 A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
741 OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
742 SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
743 LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
744 DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
745 THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
746 (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
747 OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
750 8. Sun Extensible Data Representation routines (XDR)
751 =====================================================
753 Files: src/gromacs/fileio/gmx_system_xdr.c
755 Sun RPC is a product of Sun Microsystems, Inc. and is provided for
756 unrestricted use provided that this legend is included on all tape
757 media and as a part of the software program in whole or part. Users
758 may copy or modify Sun RPC without charge, but are not authorized
759 to license or distribute it to anyone else except as part of a product or
760 program developed by the user.
762 SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE
763 WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR
764 PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE.
766 Sun RPC is provided with no support and without any obligation on the
767 part of Sun Microsystems, Inc. to assist in its use, correction,
768 modification or enhancement.
770 SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE
771 INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC
774 In no event will Sun Microsystems, Inc. be liable for any lost revenue
775 or profits or other special, indirect and consequential damages, even if
776 Sun has been advised of the possibility of such damages.
778 Sun Microsystems, Inc.
780 Mountain View, California 94043
783 9. Sun FDLIBM (Freely Distributable Maths Library)
784 ===================================================
786 Files: src/gromacs/math/utilities.c
788 Copyright (C) 1993 by Sun Microsystems, Inc. All rights reserved.
790 Developed at SunSoft, a Sun Microsystems, Inc. business.
791 Permission to use, copy, modify, and distribute this
792 software is freely granted, provided that this notice
796 10. ThreeFry Random Engine
797 ============================================
799 Based on proposed Boost implementations by
800 a) John Salmon, Copyright 2010-2014 by D. E. Shaw Research
801 b) Thijs van den Berg, Copyright (c) 2014 M.A. (Thijs) van den Berg
803 Boost Software License - Version 1.0 - August 17th, 2003
805 Permission is hereby granted, free of charge, to any person or organization
806 obtaining a copy of the software and accompanying documentation covered by
807 this license (the "Software") to use, reproduce, display, distribute,
808 execute, and transmit the Software, and to prepare derivative works of the
809 Software, and to permit third-parties to whom the Software is furnished to
810 do so, all subject to the following:
812 The copyright notices in the Software and this entire statement, including
813 the above license grant, this restriction and the following disclaimer,
814 must be included in all copies of the Software, in whole or in part, and
815 all derivative works of the Software, unless such copies or derivative
816 works are solely in the form of machine-executable object code generated by
817 a source language processor.
819 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
820 IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
821 FITNESS FOR A PARTICULAR PURPOSE, TITLE AND NON-INFRINGEMENT. IN NO EVENT
822 SHALL THE COPYRIGHT HOLDERS OR ANYONE DISTRIBUTING THE SOFTWARE BE LIABLE
823 FOR ANY DAMAGES OR OTHER LIABILITY, WHETHER IN CONTRACT, TORT OR OTHERWISE,
824 ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
825 DEALINGS IN THE SOFTWARE.
827 11. Gamma distribution from libc++
828 ============================================
830 Copyright (c) The LLVM compiler infrastructure
832 Permission is hereby granted, free of charge, to any person obtaining a copy
833 of this software and associated documentation files (the "Software"), to deal
834 in the Software without restriction, including without limitation the rights
835 to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
836 copies of the Software, and to permit persons to whom the Software is
837 furnished to do so, subject to the following conditions:
839 The above copyright notice and this permission notice shall be included in
840 all copies or substantial portions of the Software.
842 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
843 IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
844 FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
845 AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
846 LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
847 OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
852 ============================================
854 Copyright (C) 1999, 2002 Aladdin Enterprises. All rights reserved.
856 This software is provided 'as-is', without any express or implied
857 warranty. In no event will the authors be held liable for any damages
858 arising from the use of this software.
860 Permission is granted to anyone to use this software for any purpose,
861 including commercial applications, and to alter it and redistribute it
862 freely, subject to the following restrictions:
864 1. The origin of this software must not be misrepresented; you must not
865 claim that you wrote the original software. If you use this software
866 in a product, an acknowledgment in the product documentation would be
867 appreciated but is not required.
868 2. Altered source versions must be plainly marked as such, and must not be
869 misrepresented as being the original software.
870 3. This notice may not be removed or altered from any source distribution.
876 ============================================
877 The package lmfit is distributed under the FreeBSD License:
880 Copyright (c) 1980-1999 University of Chicago,
881 as operator of Argonne National Laboratory
882 Copyright (c) 2004-2015 Joachim Wuttke, Forschungszentrum Juelich GmbH
886 Redistribution and use in source and binary forms, with or without
887 modification, are permitted provided that the following conditions are met:
889 - Redistributions of source code must retain the above copyright notice,
890 this list of conditions and the following disclaimer.
891 - Redistributions in binary form must reproduce the above copyright notice,
892 this list of conditions and the following disclaimer in the documentation
893 and/or other materials provided with the distribution.
895 This software is provided by the copyright holders and contributors "as is"
896 and any express or implied warranties, including, but not limited to, the
897 implied warranties of merchantability and fitness for a particular purpose
898 are disclaimed. In no event shall the copyright holder or contributors
899 be liable for any direct, indirect, incidental, special, exemplary, or
900 consequential damages (including, but not limited to, procurement of
901 substitute goods or services; loss of use, data, or profits; or business
902 interruption) however caused and on any theory of liability, whether in
903 contract, strict liability, or tort (including negligence or otherwise)
904 arising in any way out of the use of this software, even if advised of the
905 possibility of such damage.
909 ============================================
911 Files: src/external/clFFT/*
913 The source for clFFT is licensed under the Apache License, Version 2.0
917 Copyright 2013 Advanced Micro Devices, Inc.
919 This product includes software developed at
920 Advanced Micro Devices, Inc. (http://www.amd.com).
923 15. Guidelines Support Library
924 ============================================
926 Files: src/gromacs/compat/pointers.h
928 The source for the Guidelines Support Library (GSL) is licensed under
932 Copyright (c) 2015 Microsoft Corporation. All rights reserved.
934 This code is licensed under the MIT License (MIT).
936 Permission is hereby granted, free of charge, to any person obtaining a copy
937 of this software and associated documentation files (the "Software"), to deal
938 in the Software without restriction, including without limitation the rights
939 to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies
940 of the Software, and to permit persons to whom the Software is furnished to do
941 so, subject to the following conditions:
943 The above copyright notice and this permission notice shall be included in all
944 copies or substantial portions of the Software.
946 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
947 IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
948 FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
949 AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
950 LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
951 OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
955 16. P0009 reference implementation (Sandia Corporation)
956 =======================================================
958 Files: src/gromacs/mdspan/*
961 Copyright (2014) Sandia Corporation
963 Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
964 the U.S. Government retains certain rights in this software.
966 Kokkos is licensed under 3-clause BSD terms of use:
968 Redistribution and use in source and binary forms, with or without
969 modification, are permitted provided that the following conditions are
972 1. Redistributions of source code must retain the above copyright
973 notice, this list of conditions and the following disclaimer.
975 2. Redistributions in binary form must reproduce the above copyright
976 notice, this list of conditions and the following disclaimer in the
977 documentation and/or other materials provided with the distribution.
979 3. Neither the name of the Corporation nor the names of the
980 contributors may be used to endorse or promote products derived from
981 this software without specific prior written permission.
983 THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
984 EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
985 IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
986 PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
987 CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
988 EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
989 PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
990 PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
991 LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
992 NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
993 SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
995 Questions? Contact Christian R. Trott (crtrott@sandia.gov)
997 17. pybind11 release 2.5.0 from https://github.com/pybind/pybind11
998 ==================================================================
1000 Files: python_packaging/src/external/pybind/*
1003 Copyright (c) 2016 Wenzel Jakob <wenzel.jakob@epfl.ch>, All rights reserved.
1005 Redistribution and use in source and binary forms, with or without
1006 modification, are permitted provided that the following conditions are met:
1008 1. Redistributions of source code must retain the above copyright notice, this
1009 list of conditions and the following disclaimer.
1011 2. Redistributions in binary form must reproduce the above copyright notice,
1012 this list of conditions and the following disclaimer in the documentation
1013 and/or other materials provided with the distribution.
1015 3. Neither the name of the copyright holder nor the names of its contributors
1016 may be used to endorse or promote products derived from this software
1017 without specific prior written permission.
1019 THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
1020 ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
1021 WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
1022 DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
1023 FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
1024 DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
1025 SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
1026 CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
1027 OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
1028 OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
1030 Please also refer to the file CONTRIBUTING.md, which clarifies licensing of
1031 external contributions to this project including patches, pull requests, etc.
1037 Used with minor modification from commit 486db0a5543cea2901ed of
1038 https://github.com/boostorg/stl_interfaces, which is licensed as below.
1040 Boost Software License - Version 1.0 - August 17th, 2003
1042 Permission is hereby granted, free of charge, to any person or organization
1043 obtaining a copy of the software and accompanying documentation covered by
1044 this license (the "Software") to use, reproduce, display, distribute,
1045 execute, and transmit the Software, and to prepare derivative works of the
1046 Software, and to permit third-parties to whom the Software is furnished to
1047 do so, all subject to the following:
1049 The copyright notices in the Software and this entire statement, including
1050 the above license grant, this restriction and the following disclaimer,
1051 must be included in all copies of the Software, in whole or in part, and
1052 all derivative works of the Software, unless such copies or derivative
1053 works are solely in the form of machine-executable object code generated by
1054 a source language processor.
1056 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
1057 IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
1058 FITNESS FOR A PARTICULAR PURPOSE, TITLE AND NON-INFRINGEMENT. IN NO EVENT
1059 SHALL THE COPYRIGHT HOLDERS OR ANYONE DISTRIBUTING THE SOFTWARE BE LIABLE
1060 FOR ANY DAMAGES OR OTHER LIABILITY, WHETHER IN CONTRACT, TORT OR OTHERWISE,
1061 ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
1062 DEALINGS IN THE SOFTWARE.