Lammps

recipes/lammps/LICENSE

@@ -0,0 +1,350 @@
+GNU GENERAL PUBLIC LICENSE
+
+Version 2, June 1991 
+
+Copyright (C) 1989, 1991 Free Software Foundation, Inc.  
+51 Franklin Street, Fifth Floor, Boston, MA  02110-1301, USA
+
+Everyone is permitted to copy and distribute verbatim copies of this
+license document, but changing it is not allowed.
+
+Preamble
+
+The licenses for most software are designed to take away your freedom
+to share and change it. By contrast, the GNU General Public License is
+intended to guarantee your freedom to share and change free
+software--to make sure the software is free for all its users. This
+General Public License applies to most of the Free Software
+Foundation's software and to any other program whose authors commit to
+using it. (Some other Free Software Foundation software is covered by
+the GNU Library General Public License instead.) You can apply it to
+your programs, too.
+
+When we speak of free software, we are referring to freedom, not
+price. Our General Public Licenses are designed to make sure that you
+have the freedom to distribute copies of free software (and charge for
+this service if you wish), that you receive source code or can get it
+if you want it, that you can change the software or use pieces of it
+in new free programs; and that you know you can do these things.
+
+To protect your rights, we need to make restrictions that forbid
+anyone to deny you these rights or to ask you to surrender the
+rights. These restrictions translate to certain responsibilities for
+you if you distribute copies of the software, or if you modify it.
+
+For example, if you distribute copies of such a program, whether
+gratis or for a fee, you must give the recipients all the rights that
+you have. You must make sure that they, too, receive or can get the
+source code. And you must show them these terms so they know their
+rights.
+
+We protect your rights with two steps: (1) copyright the software, and
+(2) offer you this license which gives you legal permission to copy,
+distribute and/or modify the software.
+
+Also, for each author's protection and ours, we want to make certain
+that everyone understands that there is no warranty for this free
+software. If the software is modified by someone else and passed on,
+we want its recipients to know that what they have is not the
+original, so that any problems introduced by others will not reflect
+on the original authors' reputations.
+
+Finally, any free program is threatened constantly by software
+patents. We wish to avoid the danger that redistributors of a free
+program will individually obtain patent licenses, in effect making the
+program proprietary. To prevent this, we have made it clear that any
+patent must be licensed for everyone's free use or not licensed at
+all.
+
+The precise terms and conditions for copying, distribution and
+modification follow.
+
+TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION
+
+0. This License applies to any program or other work which contains a
+notice placed by the copyright holder saying it may be distributed
+under the terms of this General Public License. The "Program", below,
+refers to any such program or work, and a "work based on the Program"
+means either the Program or any derivative work under copyright law:
+that is to say, a work containing the Program or a portion of it,
+either verbatim or with modifications and/or translated into another
+language. (Hereinafter, translation is included without limitation in
+the term "modification".) Each licensee is addressed as "you".
+
+Activities other than copying, distribution and modification are not
+covered by this License; they are outside its scope. The act of
+running the Program is not restricted, and the output from the Program
+is covered only if its contents constitute a work based on the Program
+(independent of having been made by running the Program). Whether that
+is true depends on what the Program does.
+
+1. You may copy and distribute verbatim copies of the Program's source
+code as you receive it, in any medium, provided that you conspicuously
+and appropriately publish on each copy an appropriate copyright notice
+and disclaimer of warranty; keep intact all the notices that refer to
+this License and to the absence of any warranty; and give any other
+recipients of the Program a copy of this License along with the
+Program.
+
+You may charge a fee for the physical act of transferring a copy, and
+you may at your option offer warranty protection in exchange for a
+fee.
+
+2. You may modify your copy or copies of the Program or any portion of
+it, thus forming a work based on the Program, and copy and distribute
+such modifications or work under the terms of Section 1 above,
+provided that you also meet all of these conditions:
+
+     a) You must cause the modified files to carry prominent notices
+     stating that you changed the files and the date of any change.
+
+     b) You must cause any work that you distribute or publish, that
+     in whole or in part contains or is derived from the Program or
+     any part thereof, to be licensed as a whole at no charge to all
+     third parties under the terms of this License.
+
+     c) If the modified program normally reads commands interactively
+     when run, you must cause it, when started running for such
+     interactive use in the most ordinary way, to print or display an
+     announcement including an appropriate copyright notice and a
+     notice that there is no warranty (or else, saying that you
+     provide a warranty) and that users may redistribute the program
+     under these conditions, and telling the user how to view a copy
+     of this License. (Exception: if the Program itself is interactive
+     but does not normally print such an announcement, your work based
+     on the Program is not required to print an announcement.)
+
+These requirements apply to the modified work as a whole. If
+identifiable sections of that work are not derived from the Program,
+and can be reasonably considered independent and separate works in
+themselves, then this License, and its terms, do not apply to those
+sections when you distribute them as separate works. But when you
+distribute the same sections as part of a whole which is a work based
+on the Program, the distribution of the whole must be on the terms of
+this License, whose permissions for other licensees extend to the
+entire whole, and thus to each and every part regardless of who wrote
+it.
+
+Thus, it is not the intent of this section to claim rights or contest
+your rights to work written entirely by you; rather, the intent is to
+exercise the right to control the distribution of derivative or
+collective works based on the Program.
+
+In addition, mere aggregation of another work not based on the Program
+with the Program (or with a work based on the Program) on a volume of
+a storage or distribution medium does not bring the other work under
+the scope of this License.
+
+3. You may copy and distribute the Program (or a work based on it,
+under Section 2) in object code or executable form under the terms of
+Sections 1 and 2 above provided that you also do one of the following:
+
+     a) Accompany it with the complete corresponding machine-readable
+     source code, which must be distributed under the terms of
+     Sections 1 and 2 above on a medium customarily used for software
+     interchange; or,
+
+     b) Accompany it with a written offer, valid for at least three
+     years, to give any third party, for a charge no more than your
+     cost of physically performing source distribution, a complete
+     machine-readable copy of the corresponding source code, to be
+     distributed under the terms of Sections 1 and 2 above on a medium
+     customarily used for software interchange; or,
+
+     c) Accompany it with the information you received as to the offer
+     to distribute corresponding source code. (This alternative is
+     allowed only for noncommercial distribution and only if you
+     received the program in object code or executable form with such
+     an offer, in accord with Subsection b above.)
+
+The source code for a work means the preferred form of the work for
+making modifications to it. For an executable work, complete source
+code means all the source code for all modules it contains, plus any
+associated interface definition files, plus the scripts used to
+control compilation and installation of the executable. However, as a
+special exception, the source code distributed need not include
+anything that is normally distributed (in either source or binary
+form) with the major components (compiler, kernel, and so on) of the
+operating system on which the executable runs, unless that component
+itself accompanies the executable.
+
+If distribution of executable or object code is made by offering
+access to copy from a designated place, then offering equivalent
+access to copy the source code from the same place counts as
+distribution of the source code, even though third parties are not
+compelled to copy the source along with the object code.
+
+4. You may not copy, modify, sublicense, or distribute the Program
+except as expressly provided under this License. Any attempt otherwise
+to copy, modify, sublicense or distribute the Program is void, and
+will automatically terminate your rights under this License. However,
+parties who have received copies, or rights, from you under this
+License will not have their licenses terminated so long as such
+parties remain in full compliance.
+
+5. You are not required to accept this License, since you have not
+signed it. However, nothing else grants you permission to modify or
+distribute the Program or its derivative works. These actions are
+prohibited by law if you do not accept this License. Therefore, by
+modifying or distributing the Program (or any work based on the
+Program), you indicate your acceptance of this License to do so, and
+all its terms and conditions for copying, distributing or modifying
+the Program or works based on it.
+
+6. Each time you redistribute the Program (or any work based on the
+Program), the recipient automatically receives a license from the
+original licensor to copy, distribute or modify the Program subject to
+these terms and conditions. You may not impose any further
+restrictions on the recipients' exercise of the rights granted
+herein. You are not responsible for enforcing compliance by third
+parties to this License.
+
+7. If, as a consequence of a court judgment or allegation of patent
+infringement or for any other reason (not limited to patent issues),
+conditions are imposed on you (whether by court order, agreement or
+otherwise) that contradict the conditions of this License, they do not
+excuse you from the conditions of this License. If you cannot
+distribute so as to satisfy simultaneously your obligations under this
+License and any other pertinent obligations, then as a consequence you
+may not distribute the Program at all. For example, if a patent
+license would not permit royalty-free redistribution of the Program by
+all those who receive copies directly or indirectly through you, then
+the only way you could satisfy both it and this License would be to
+refrain entirely from distribution of the Program.
+
+If any portion of this section is held invalid or unenforceable under
+any particular circumstance, the balance of the section is intended to
+apply and the section as a whole is intended to apply in other
+circumstances.
+
+It is not the purpose of this section to induce you to infringe any
+patents or other property right claims or to contest validity of any
+such claims; this section has the sole purpose of protecting the
+integrity of the free software distribution system, which is
+implemented by public license practices.  Many people have made
+generous contributions to the wide range of software distributed
+through that system in reliance on consistent application of that
+system; it is up to the author/donor to decide if he or she is willing
+to distribute software through any other system and a licensee cannot
+impose that choice.
+
+This section is intended to make thoroughly clear what is believed to
+be a consequence of the rest of this License.
+
+8. If the distribution and/or use of the Program is restricted in
+certain countries either by patents or by copyrighted interfaces, the
+original copyright holder who places the Program under this License
+may add an explicit geographical distribution limitation excluding
+those countries, so that distribution is permitted only in or among
+countries not thus excluded. In such case, this License incorporates
+the limitation as if written in the body of this License.
+
+9. The Free Software Foundation may publish revised and/or new
+versions of the General Public License from time to time. Such new
+versions will be similar in spirit to the present version, but may
+differ in detail to address new problems or concerns.
+
+Each version is given a distinguishing version number. If the Program
+specifies a version number of this License which applies to it and
+"any later version", you have the option of following the terms and
+conditions either of that version or of any later version published by
+the Free Software Foundation. If the Program does not specify a
+version number of this License, you may choose any version ever
+published by the Free Software Foundation.
+
+10. If you wish to incorporate parts of the Program into other free
+programs whose distribution conditions are different, write to the
+author to ask for permission. For software which is copyrighted by the
+Free Software Foundation, write to the Free Software Foundation; we
+sometimes make exceptions for this. Our decision will be guided by the
+two goals of preserving the free status of all derivatives of our free
+software and of promoting the sharing and reuse of software generally.
+
+NO WARRANTY
+
+11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO
+WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE
+LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS
+AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF
+ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO,
+THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE
+PROGRAM IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME
+THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION.
+
+12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN
+WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY
+AND/OR REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU
+FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR
+CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE
+PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING
+RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A
+FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS), EVEN IF
+SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH
+DAMAGES.
+
+END OF TERMS AND CONDITIONS
+
+How to Apply These Terms to Your New Programs
+
+If you develop a new program, and you want it to be of the greatest
+possible use to the public, the best way to achieve this is to make it
+free software which everyone can redistribute and change under these
+terms.
+
+To do so, attach the following notices to the program. It is safest to
+attach them to the start of each source file to most effectively
+convey the exclusion of warranty; and each file should have at least
+the "copyright" line and a pointer to where the full notice is found.
+
+one line to give the program's name and an idea of what it does.
+Copyright (C) yyyy  name of author
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 2 of the License, or (at
+your option) any later version.
+
+This program is distributed in the hope that it will be useful, but
+WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program; if not, write to the Free Software
+Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
+
+Also add information on how to contact you by electronic and paper mail. 
+
+If the program is interactive, make it output a short notice like this
+when it starts in an interactive mode:
+
+Gnomovision version 69, Copyright (C) year name of author
+Gnomovision comes with ABSOLUTELY NO WARRANTY; for details
+type `show w'.  This is free software, and you are welcome
+to redistribute it under certain conditions; type `show c' 
+for details.
+
+The hypothetical commands `show w' and `show c' should show the
+appropriate parts of the General Public License. Of course, the
+commands you use may be called something other than `show w' and `show
+c'; they could even be mouse-clicks or menu items--whatever suits your
+program.
+
+You should also get your employer (if you work as a programmer) or
+your school, if any, to sign a "copyright disclaimer" for the program,
+if necessary. Here is a sample; alter the names:
+
+Yoyodyne, Inc., hereby disclaims all copyright
+interest in the program `Gnomovision'
+(which makes passes at compilers) written 
+by James Hacker.
+
+signature of Ty Coon, 1 April 1989
+Ty Coon, President of Vice
+
+This General Public License does not permit incorporating your program
+into proprietary programs. If your program is a subroutine library,
+you may consider it more useful to permit linking proprietary
+applications with the library. If this is what you want to do, use the
+GNU Library General Public License instead of this License.

recipes/lammps/build.sh

@@ -0,0 +1,20 @@
+#!/bin/bash
+
+args="-DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=OFF -DENABLE_CORESHELL=ON -DENABLE_DIPOLE=ON -DENABLE_GRANULAR=ON -DENABLE_KSPACE=ON -DENABLE_MANYBODY=ON -DENABLE_MC=ON -DENABLE_MEAM=ON -DENABLE_MISC=ON -DENABLE_MOLECULE=ON -DENABLE_PERI=ON -DENABLE_REAX=ON -DENABLE_REPLICA=ON -DENABLE_RIGID=ON -DENABLE_SHOCK=ON -DENABLE_SNAP=ON -DENABLE_SRD=ON -DENABLE_OPT=ON -DENABLE_KIM=OFF -DENABLE_GPU=OFF -DENABLE_KOKKOS=OFF -DENABLE_MPIIO=OFF -DENABLE_MSCG=OFF -DENABLE_VORONOI=OFF -DENABLE_LATTE=OFF -DENABLE_PYTHON=OFF -DENABLE_USER-MEAMC=ON -DENABLE_USER-PHONON=ON -DENABLE_GZIP=ON"
+
+# MPI
+cmake ./cmake "$args -DBUILD_MPI=ON"
+make
+cp lmp $PREFIX/bin/lmp_mpi
+
+# serial 
+cmake ./cmake $args
+make 
+cp lmp $PREFIX/bin/lmp_serial
+
+# Library
+cmake ./cmake "$args -DBUILD_SHARED_LIBS=ON"
+make
+cd ./python
+python install.py
+cd ..