From 01dd39821b151143b6f9efd159e342c28dd9c0d4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 4 May 2018 07:48:55 +0200 Subject: [PATCH 01/57] initial commit of lammps --- recipes/lammps/build.sh | 22 +++++++++++++++++ recipes/lammps/meta.yaml | 53 ++++++++++++++++++++++++++++++++++++++++ 2 files changed, 75 insertions(+) create mode 100644 recipes/lammps/build.sh create mode 100644 recipes/lammps/meta.yaml diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh new file mode 100644 index 0000000000000..cbb0f980bcfba --- /dev/null +++ b/recipes/lammps/build.sh @@ -0,0 +1,22 @@ +#!/bin/bash + +cd lammps-stable_16Mar2018/src +make yes-standard no-kim no-gpu no-kokkos no-mpiio no-mscg no-voronoi no-latte yes-user-meamc yes-user-phonon +cd ../lib/meam/ +make -f Makefile.gfortran +cd ../poems +make -f Makefile.g++ +cd ../reax/ +make -f Makefile.gfortran +cd ../../src +make serial LMP_INC="-DLAMMPS_EXCEPTIONS" +cp lmp_serial $PREFIX/bin/lmp_serial +# MPI version are only compiled for Linux +if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] +then + make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" + cp lmp_mpi $PREFIX/bin/lmp_mpi +fi +make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" +cd ../python +python install.py diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml new file mode 100644 index 0000000000000..bcd438dbac595 --- /dev/null +++ b/recipes/lammps/meta.yaml @@ -0,0 +1,53 @@ +{% set name = "lammps" %} +{% set version = "2018.03.16" %} +{% set sha256 = "03f91d69f472c37a4008611dee13fad91b6bedc66dbf0393416cdacc751b57ff" %} + +package: + name: {{ name|lower }} + version: {{ version }} + +source: + fn: stable_16Mar2018.tar.gz + url: https://github.com/lammps/lammps/archive/stable_16Mar2018.tar.gz + sha256: {{ sha256 }} + +build: + number: 0 + skip: True # [win] + +requirements: + build: + - python + - toolchain + - setuptools + - gcc + - make + - mpich + + run: + - python + - mpich + +test: + imports: + - lammps + +about: + home: http://lammps.sandia.gov + license: GPL + license_family: GPL + license_file: '{{ environ["RECIPE_DIR"] }}/LICENSE' + summary: 'LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.' + + description: | + LAMMPS is a classical molecular dynamics simulation code designed to + run efficiently on parallel computers. It was developed at Sandia + National Laboratories, a US Department of Energy facility, with + funding from the DOE. It is an open-source code, distributed freely + under the terms of the GNU Public License (GPL). + doc_url: http://lammps.sandia.gov/doc/Manual.html + dev_url: https://github.com/lammps/lammps + +extra: + recipe-maintainers: + - jan-janssen From cdddca9fb5cde41f9f4797091f91a65b224a7360 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 4 May 2018 07:49:12 +0200 Subject: [PATCH 02/57] add LICENSE --- recipes/lammps/LICENSE | 350 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 350 insertions(+) create mode 100644 recipes/lammps/LICENSE diff --git a/recipes/lammps/LICENSE b/recipes/lammps/LICENSE new file mode 100644 index 0000000000000..f9489c8cf8ea5 --- /dev/null +++ b/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. From f21ec0768f556146791553b0256f06c94450ced0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 4 May 2018 08:27:54 +0200 Subject: [PATCH 03/57] Update build.sh Fix source path --- recipes/lammps/build.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index cbb0f980bcfba..47717192d3bb4 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -1,6 +1,6 @@ #!/bin/bash -cd lammps-stable_16Mar2018/src +cd src make yes-standard no-kim no-gpu no-kokkos no-mpiio no-mscg no-voronoi no-latte yes-user-meamc yes-user-phonon cd ../lib/meam/ make -f Makefile.gfortran From 49c35cde21aa7133f7fe57da843c5131063bb7bf Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 4 May 2018 09:05:53 +0200 Subject: [PATCH 04/57] update dependencies --- recipes/lammps/build.sh | 2 +- recipes/lammps/meta.yaml | 3 +++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 47717192d3bb4..4f3f01034f7e8 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -1,7 +1,7 @@ #!/bin/bash cd src -make yes-standard no-kim no-gpu no-kokkos no-mpiio no-mscg no-voronoi no-latte yes-user-meamc yes-user-phonon +make yes-standard no-kim no-gpu no-kokkos no-mpiio no-mscg no-voronoi no-latte no-python yes-user-meamc yes-user-phonon cd ../lib/meam/ make -f Makefile.gfortran cd ../poems diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index bcd438dbac595..f925de436b112 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -23,10 +23,13 @@ requirements: - gcc - make - mpich + - zlib run: - python - mpich + - gcc + - zlib test: imports: From 4b2a0db786230b56d91209f45ed66eedb5f4e5ce Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 4 May 2018 16:57:33 +0200 Subject: [PATCH 05/57] add new compiler style https://github.com/conda-forge/staged-recipes/pull/5790#discussion_r186091182 --- recipes/lammps/meta.yaml | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index f925de436b112..a4d2fdb0fce77 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -17,10 +17,11 @@ build: requirements: build: + - {{ compiler('c') }} + - {{ compiler('cxx') }} + - {{ compiler('fortran') }} - python - - toolchain - setuptools - - gcc - make - mpich - zlib From 575d8dcde81cff67b77d47539c8d0b08d00b78a7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 4 May 2018 19:00:01 +0200 Subject: [PATCH 06/57] Update meta.yaml Add gcc again --- recipes/lammps/meta.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index a4d2fdb0fce77..d0ba484cee20f 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -21,6 +21,7 @@ requirements: - {{ compiler('cxx') }} - {{ compiler('fortran') }} - python + - gcc - setuptools - make - mpich From 2cdf1e853e318ad2096981d683673a9a46b43647 Mon Sep 17 00:00:00 2001 From: Isuru Fernando Date: Fri, 4 May 2018 12:42:17 -0500 Subject: [PATCH 07/57] Update meta.yaml --- recipes/lammps/meta.yaml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index d0ba484cee20f..fec49194fdeea 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -16,14 +16,14 @@ build: skip: True # [win] requirements: - build: + host: - {{ compiler('c') }} - {{ compiler('cxx') }} - {{ compiler('fortran') }} + - make + build: - python - - gcc - setuptools - - make - mpich - zlib From 4069c1d74154c35bfc5af5ce000db68028e78206 Mon Sep 17 00:00:00 2001 From: Isuru Fernando Date: Fri, 4 May 2018 12:43:08 -0500 Subject: [PATCH 08/57] Update meta.yaml --- recipes/lammps/meta.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index fec49194fdeea..223f1601a6ada 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -16,12 +16,12 @@ build: skip: True # [win] requirements: - host: + build: - {{ compiler('c') }} - {{ compiler('cxx') }} - {{ compiler('fortran') }} - make - build: + host: - python - setuptools - mpich From 9e01c2038863f1403787e42105b2e5162f626452 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 4 May 2018 23:54:25 +0200 Subject: [PATCH 09/57] Update meta.yaml --- recipes/lammps/meta.yaml | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index 223f1601a6ada..f925de436b112 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -17,13 +17,11 @@ build: requirements: build: - - {{ compiler('c') }} - - {{ compiler('cxx') }} - - {{ compiler('fortran') }} - - make - host: - python + - toolchain - setuptools + - gcc + - make - mpich - zlib From a0c16f12ae4472db7e25e0e77298a4fd06a12b6d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 11 May 2018 22:28:08 +0200 Subject: [PATCH 10/57] Update meta.yaml --- recipes/lammps/meta.yaml | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index f925de436b112..de72e8828af45 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -1,14 +1,16 @@ {% set name = "lammps" %} -{% set version = "2018.03.16" %} +{% set version = "stable_16Mar2018" %} {% set sha256 = "03f91d69f472c37a4008611dee13fad91b6bedc66dbf0393416cdacc751b57ff" %} +{% set date = datetime.datetime.strptime(version.split('_')[1], "%d%b%Y") %} +{% set conda_version = "{:%Y.%m.%d}".format(date) %} package: name: {{ name|lower }} - version: {{ version }} + version: {{ conda_version }} source: - fn: stable_16Mar2018.tar.gz - url: https://github.com/lammps/lammps/archive/stable_16Mar2018.tar.gz + fn: {{ name }}-{{ conda_version }}.tar.gz + url: https://github.com/lammps/lammps/archive/{{ version }}.tar.gz sha256: {{ sha256 }} build: From 2b12ea2ec07e394ec3167cc9a3a57192caa17006 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 06:32:21 +0200 Subject: [PATCH 11/57] Update build.sh --- recipes/lammps/build.sh | 27 +++++++++++++++------------ 1 file changed, 15 insertions(+), 12 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 4f3f01034f7e8..c640f4b2b7b64 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -1,22 +1,25 @@ #!/bin/bash -cd src -make yes-standard no-kim no-gpu no-kokkos no-mpiio no-mscg no-voronoi no-latte no-python yes-user-meamc yes-user-phonon -cd ../lib/meam/ -make -f Makefile.gfortran -cd ../poems -make -f Makefile.g++ -cd ../reax/ -make -f Makefile.gfortran -cd ../../src -make serial LMP_INC="-DLAMMPS_EXCEPTIONS" +# cd src +# make yes-standard no-kim no-gpu no-kokkos no-mpiio no-mscg no-voronoi no-latte no-python yes-user-meamc yes-user-phonon +# cd ../lib/meam/ +# make -f Makefile.gfortran +# cd ../poems +# make -f Makefile.g++ +# cd ../reax/ +# make -f Makefile.gfortran +# cd ../../src +# make serial LMP_INC="-DLAMMPS_EXCEPTIONS" +cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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_POEMS=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 cp lmp_serial $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] then - make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" + cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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_POEMS=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 -DBUILD_MPI=ON + # make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" cp lmp_mpi $PREFIX/bin/lmp_mpi fi -make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" +cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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_POEMS=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 -DBUILD_SHARED_LIBS=ON +# make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" cd ../python python install.py From 9e783487267e507b9ac53f21d83e9e23bd965f9a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 09:20:47 +0200 Subject: [PATCH 12/57] Update meta.yaml --- recipes/lammps/meta.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index de72e8828af45..a69e12085bf92 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -26,6 +26,7 @@ requirements: - make - mpich - zlib + - cmake run: - python From a51227602dfdccae3ba2b06de04d91fad13ebde5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 10:17:44 +0200 Subject: [PATCH 13/57] Update build.sh --- recipes/lammps/build.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index c640f4b2b7b64..44425a374d301 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -10,16 +10,16 @@ # make -f Makefile.gfortran # cd ../../src # make serial LMP_INC="-DLAMMPS_EXCEPTIONS" -cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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_POEMS=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 +cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 cp lmp_serial $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] then - cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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_POEMS=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 -DBUILD_MPI=ON + cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_MPI=ON # make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" cp lmp_mpi $PREFIX/bin/lmp_mpi fi -cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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_POEMS=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 -DBUILD_SHARED_LIBS=ON +cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_SHARED_LIBS=ON # make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" cd ../python python install.py From e85a9957b865c53a02215ecd7744d4af24c2e306 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 10:28:39 +0200 Subject: [PATCH 14/57] Update build.sh --- recipes/lammps/build.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 44425a374d301..5d6eb6e8b1702 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -11,15 +11,18 @@ # cd ../../src # make serial LMP_INC="-DLAMMPS_EXCEPTIONS" cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 +make cp lmp_serial $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] then cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_MPI=ON + make # make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" cp lmp_mpi $PREFIX/bin/lmp_mpi fi cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_SHARED_LIBS=ON +make # make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" cd ../python python install.py From f2b2a44df9b62ad75400c9b49935576ed04ca8c7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 10:47:21 +0200 Subject: [PATCH 15/57] Update build.sh --- recipes/lammps/build.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 5d6eb6e8b1702..bb43695fa4b5e 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -10,18 +10,18 @@ # make -f Makefile.gfortran # cd ../../src # make serial LMP_INC="-DLAMMPS_EXCEPTIONS" -cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 +cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 make cp lmp_serial $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] then - cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_MPI=ON + cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_MPI=ON make # make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" cp lmp_mpi $PREFIX/bin/lmp_mpi fi -cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_SHARED_LIBS=ON +cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_SHARED_LIBS=ON make # make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" cd ../python From 7fa83e869bb6ad14cf5a0234bb95b2bf0c533465 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 11:00:35 +0200 Subject: [PATCH 16/57] Update build.sh --- recipes/lammps/build.sh | 36 ++++++++++++++++++------------------ 1 file changed, 18 insertions(+), 18 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index bb43695fa4b5e..d8708f3e56c3e 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -1,28 +1,28 @@ #!/bin/bash -# cd src -# make yes-standard no-kim no-gpu no-kokkos no-mpiio no-mscg no-voronoi no-latte no-python yes-user-meamc yes-user-phonon -# cd ../lib/meam/ -# make -f Makefile.gfortran -# cd ../poems -# make -f Makefile.g++ -# cd ../reax/ -# make -f Makefile.gfortran -# cd ../../src -# make serial LMP_INC="-DLAMMPS_EXCEPTIONS" -cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -make +cd src +make yes-standard no-kim no-gpu no-kokkos no-mpiio no-mscg no-voronoi no-latte no-python yes-user-meamc yes-user-phonon +cd ../lib/meam/ +make -f Makefile.gfortran +cd ../poems +make -f Makefile.g++ +cd ../reax/ +make -f Makefile.gfortran +cd ../../src +make serial LMP_INC="-DLAMMPS_EXCEPTIONS" +# cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 +# make cp lmp_serial $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] then - cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_MPI=ON - make - # make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" + # cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_MPI=ON + # make + make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" cp lmp_mpi $PREFIX/bin/lmp_mpi fi -cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_SHARED_LIBS=ON -make -# make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" +# cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_SHARED_LIBS=ON +# make +make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" cd ../python python install.py From be6c1f5b6158000e1f4b126f455d7e1298cb0181 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 11:10:43 +0200 Subject: [PATCH 17/57] Update build.sh --- recipes/lammps/build.sh | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index d8708f3e56c3e..1109922b007a1 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -9,20 +9,20 @@ make -f Makefile.g++ cd ../reax/ make -f Makefile.gfortran cd ../../src -make serial LMP_INC="-DLAMMPS_EXCEPTIONS" -# cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -# make +# make serial LMP_INC="-DLAMMPS_EXCEPTIONS" +cmake ./cmake -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 +make cp lmp_serial $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] then - # cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_MPI=ON - # make - make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" + cmake ./cmake -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 -DBUILD_MPI=ON + make + # make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" cp lmp_mpi $PREFIX/bin/lmp_mpi fi -# cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=ON -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 -DBUILD_SHARED_LIBS=ON -# make -make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" +cmake ./cmake -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 -DBUILD_SHARED_LIBS=ON +make +# make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" cd ../python python install.py From b98975bffe725490888b58d0e1405d0a108ff309 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 11:30:22 +0200 Subject: [PATCH 18/57] Update build.sh --- recipes/lammps/build.sh | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 1109922b007a1..7676a6f5101ab 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -1,14 +1,14 @@ #!/bin/bash -cd src -make yes-standard no-kim no-gpu no-kokkos no-mpiio no-mscg no-voronoi no-latte no-python yes-user-meamc yes-user-phonon -cd ../lib/meam/ -make -f Makefile.gfortran -cd ../poems -make -f Makefile.g++ -cd ../reax/ -make -f Makefile.gfortran -cd ../../src +# cd src +# make yes-standard no-kim no-gpu no-kokkos no-mpiio no-mscg no-voronoi no-latte no-python yes-user-meamc yes-user-phonon +# cd ../lib/meam/ +# make -f Makefile.gfortran +# cd ../poems +# make -f Makefile.g++ +# cd ../reax/ +# make -f Makefile.gfortran +# cd ../../src # make serial LMP_INC="-DLAMMPS_EXCEPTIONS" cmake ./cmake -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 make From 6858f3afbe3ea2dc46b57cb205a757c1bfa6491e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 12:09:36 +0200 Subject: [PATCH 19/57] Update build.sh --- recipes/lammps/build.sh | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 7676a6f5101ab..ac9c839ae0985 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -12,7 +12,8 @@ # make serial LMP_INC="-DLAMMPS_EXCEPTIONS" cmake ./cmake -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 make -cp lmp_serial $PREFIX/bin/lmp_serial +cp lmp $PREFIX/bin/lmp_serial +# cp lmp_serial $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] then From a7a66066ca3b0f8c6f11f0d0ec82e5a057eaf4d4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 12:13:40 +0200 Subject: [PATCH 20/57] Update build.sh --- recipes/lammps/build.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index ac9c839ae0985..b6a35f2e19f1d 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -17,10 +17,10 @@ cp lmp $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] then - cmake ./cmake -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 -DBUILD_MPI=ON + cmake ./cmake -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 -DENABLE_MPI=ON make # make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" - cp lmp_mpi $PREFIX/bin/lmp_mpi + cp lmp $PREFIX/bin/lmp_mpi fi cmake ./cmake -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 -DBUILD_SHARED_LIBS=ON make From 21035f1a4e93d96b81cbbfa43490df159f879834 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 12:32:00 +0200 Subject: [PATCH 21/57] Update build.sh --- recipes/lammps/build.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index b6a35f2e19f1d..5581603d5f419 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -25,5 +25,5 @@ fi cmake ./cmake -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 -DBUILD_SHARED_LIBS=ON make # make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" -cd ../python +cd python python install.py From ea33e65bdf76782f304860555bf1b0e250d90668 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 12:34:35 +0200 Subject: [PATCH 22/57] Update meta.yaml --- recipes/lammps/meta.yaml | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index a69e12085bf92..ec4c6f6db870c 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -19,19 +19,21 @@ build: requirements: build: + - {{ compiler('c') }} + - {{ compiler('cxx') }} + - {{ compiler('fortran') }} + + host: - python - - toolchain - setuptools - - gcc + - cmake - make - mpich - zlib - - cmake run: - python - mpich - - gcc - zlib test: From d4a781de3dae9bf924f4e9632988681edaf96f36 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 13:09:09 +0200 Subject: [PATCH 23/57] Update build.sh --- recipes/lammps/build.sh | 14 +------------- 1 file changed, 1 insertion(+), 13 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 5581603d5f419..b31f211be08a4 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -1,29 +1,17 @@ #!/bin/bash -# cd src -# make yes-standard no-kim no-gpu no-kokkos no-mpiio no-mscg no-voronoi no-latte no-python yes-user-meamc yes-user-phonon -# cd ../lib/meam/ -# make -f Makefile.gfortran -# cd ../poems -# make -f Makefile.g++ -# cd ../reax/ -# make -f Makefile.gfortran -# cd ../../src -# make serial LMP_INC="-DLAMMPS_EXCEPTIONS" cmake ./cmake -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 make cp lmp $PREFIX/bin/lmp_serial -# cp lmp_serial $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] then cmake ./cmake -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 -DENABLE_MPI=ON make - # make mpi LMP_INC="-DLAMMPS_EXCEPTIONS" cp lmp $PREFIX/bin/lmp_mpi fi cmake ./cmake -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 -DBUILD_SHARED_LIBS=ON make -# make serial mode=shlib LMP_INC="-DLAMMPS_EXCEPTIONS" + cd python python install.py From 43df2fdd01acb05751919220815215a3c91b94ba Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 21:54:00 +0200 Subject: [PATCH 24/57] Update meta.yaml --- recipes/lammps/meta.yaml | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index ec4c6f6db870c..d46c26bd0cf13 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -19,16 +19,16 @@ build: requirements: build: - - {{ compiler('c') }} - - {{ compiler('cxx') }} - - {{ compiler('fortran') }} - - host: + - {{ compiler('c') }} + - {{ compiler('cxx') }} + - {{ compiler('fortran') }} - python - setuptools - cmake - make - - mpich + + host: + - mpich # [linux] - zlib run: @@ -42,7 +42,7 @@ test: about: home: http://lammps.sandia.gov - license: GPL + license: GPL-2.0 license_family: GPL license_file: '{{ environ["RECIPE_DIR"] }}/LICENSE' summary: 'LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.' From 71d6860ca1520c6e5c6649cef75fdc9afcad4eb7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 21:57:28 +0200 Subject: [PATCH 25/57] Update build.sh --- recipes/lammps/build.sh | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index b31f211be08a4..2085e6bab72d4 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -1,16 +1,18 @@ #!/bin/bash -cmake ./cmake -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 +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" + +cmake ./cmake $args make cp lmp $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux -if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] +if [[ $(uname) == "Linux" ]] then - cmake ./cmake -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 -DENABLE_MPI=ON + cmake ./cmake $args -DENABLE_MPI=ON make cp lmp $PREFIX/bin/lmp_mpi fi -cmake ./cmake -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 -DBUILD_SHARED_LIBS=ON +cmake ./cmake $args -DBUILD_SHARED_LIBS=ON make cd python From 2f836e4ec35860447a08f2a3198e492bbee41f35 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 21:58:16 +0200 Subject: [PATCH 26/57] Update meta.yaml --- recipes/lammps/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index d46c26bd0cf13..3772b22a8c808 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -28,7 +28,7 @@ requirements: - make host: - - mpich # [linux] + - mpich # [linux] - zlib run: From a4955d025b581586b7ab2245d8e9408f0d51a1bc Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 22:00:18 +0200 Subject: [PATCH 27/57] Update meta.yaml --- recipes/lammps/meta.yaml | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index 3772b22a8c808..c4b3ef0696d6e 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -3,6 +3,8 @@ {% set sha256 = "03f91d69f472c37a4008611dee13fad91b6bedc66dbf0393416cdacc751b57ff" %} {% set date = datetime.datetime.strptime(version.split('_')[1], "%d%b%Y") %} {% set conda_version = "{:%Y.%m.%d}".format(date) %} +{% set mpi = os.environ.get('MPI_VARIANT', 'mpich') %} +{% set mpi_version = {'mpich': '3.2.*', 'openmpi': '3.0.*'}[mpi] %} package: name: {{ name|lower }} @@ -14,7 +16,8 @@ source: sha256: {{ sha256 }} build: - number: 0 + number: {{ build }} + string: {{ mpi }}_{{ build }} skip: True # [win] requirements: @@ -28,12 +31,12 @@ requirements: - make host: - - mpich # [linux] + - {{ mpi }} {{ mpi_version }} # [linux] - zlib run: - python - - mpich + - {{ mpi }} {{ mpi_version }} # [linux] - zlib test: From e1e27167321afe779e22a60ab2e8c8b65d6cf5b3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 22:03:05 +0200 Subject: [PATCH 28/57] Update meta.yaml --- recipes/lammps/meta.yaml | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index c4b3ef0696d6e..6c1644514efdb 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -3,8 +3,7 @@ {% set sha256 = "03f91d69f472c37a4008611dee13fad91b6bedc66dbf0393416cdacc751b57ff" %} {% set date = datetime.datetime.strptime(version.split('_')[1], "%d%b%Y") %} {% set conda_version = "{:%Y.%m.%d}".format(date) %} -{% set mpi = os.environ.get('MPI_VARIANT', 'mpich') %} -{% set mpi_version = {'mpich': '3.2.*', 'openmpi': '3.0.*'}[mpi] %} +{% set mpi = os.environ['MPI_VARIANT'] %} package: name: {{ name|lower }} @@ -16,7 +15,7 @@ source: sha256: {{ sha256 }} build: - number: {{ build }} + number: 0 string: {{ mpi }}_{{ build }} skip: True # [win] From f0823d385e314349582bde382b5ba06cacb53f61 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 22:17:26 +0200 Subject: [PATCH 29/57] Update meta.yaml --- recipes/lammps/meta.yaml | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index 6c1644514efdb..107ed1a087238 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -3,7 +3,7 @@ {% set sha256 = "03f91d69f472c37a4008611dee13fad91b6bedc66dbf0393416cdacc751b57ff" %} {% set date = datetime.datetime.strptime(version.split('_')[1], "%d%b%Y") %} {% set conda_version = "{:%Y.%m.%d}".format(date) %} -{% set mpi = os.environ['MPI_VARIANT'] %} +# {% set mpi = os.environ['MPI_VARIANT'] %} package: name: {{ name|lower }} @@ -16,7 +16,7 @@ source: build: number: 0 - string: {{ mpi }}_{{ build }} + # string: {{ mpi }}_{{ build }} skip: True # [win] requirements: @@ -30,12 +30,14 @@ requirements: - make host: - - {{ mpi }} {{ mpi_version }} # [linux] + # - {{ mpi }} {{ mpi_version }} # [linux] + - mpich # [linux] - zlib run: - python - - {{ mpi }} {{ mpi_version }} # [linux] + # - {{ mpi }} {{ mpi_version }} # [linux] + - mpich # [linux] - zlib test: From 5654b91ce4910d7f4b9d33d2e6f864979e027bb7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 22:33:08 +0200 Subject: [PATCH 30/57] Update build.sh --- recipes/lammps/build.sh | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 2085e6bab72d4..1a668a3400d38 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -8,11 +8,13 @@ cp lmp $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [[ $(uname) == "Linux" ]] then - cmake ./cmake $args -DENABLE_MPI=ON + argsmpi = $args + " -DENABLE_MPI=ON" + cmake ./cmake $argsmpi make cp lmp $PREFIX/bin/lmp_mpi fi -cmake ./cmake $args -DBUILD_SHARED_LIBS=ON +argslib = $args + " -DBUILD_SHARED_LIBS=ON" +cmake ./cmake $argslib make cd python From b2d9d967897046ae0fa9ff334db8ddfead402b46 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 22:42:56 +0200 Subject: [PATCH 31/57] Update build.sh --- recipes/lammps/build.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 1a668a3400d38..53ea483696d64 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -8,12 +8,12 @@ cp lmp $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [[ $(uname) == "Linux" ]] then - argsmpi = $args + " -DENABLE_MPI=ON" + argsmpi=$args + " -DENABLE_MPI=ON" cmake ./cmake $argsmpi make cp lmp $PREFIX/bin/lmp_mpi fi -argslib = $args + " -DBUILD_SHARED_LIBS=ON" +argslib=$args + " -DBUILD_SHARED_LIBS=ON" cmake ./cmake $argslib make From 9d4b3330134af0fec5075095a642001f58918810 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 22:51:36 +0200 Subject: [PATCH 32/57] Update build.sh --- recipes/lammps/build.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 53ea483696d64..5ab429b2d8d8d 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -8,12 +8,12 @@ cp lmp $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [[ $(uname) == "Linux" ]] then - argsmpi=$args + " -DENABLE_MPI=ON" + argsmpi="$args -DENABLE_MPI=ON" cmake ./cmake $argsmpi make cp lmp $PREFIX/bin/lmp_mpi fi -argslib=$args + " -DBUILD_SHARED_LIBS=ON" +argslib="$args -DBUILD_SHARED_LIBS=ON" cmake ./cmake $argslib make From 07f1c47cd9383656bb2a166af7dd99bef1159ef4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 23:14:07 +0200 Subject: [PATCH 33/57] Update meta.yaml --- recipes/lammps/meta.yaml | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index 107ed1a087238..4302ffdb5054a 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -28,17 +28,18 @@ requirements: - setuptools - cmake - make - - host: - # - {{ mpi }} {{ mpi_version }} # [linux] + + host: + - python + - setuptools - mpich # [linux] - zlib run: - python - # - {{ mpi }} {{ mpi_version }} # [linux] - mpich # [linux] - zlib + # - {{ mpi }} {{ mpi_version }} # [linux] test: imports: From 6314f12ba7cffcf1b49c6ceda240a19ae45b16ed Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 23:15:47 +0200 Subject: [PATCH 34/57] Update meta.yaml --- recipes/lammps/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index 4302ffdb5054a..9e55c4669cf34 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -29,7 +29,7 @@ requirements: - cmake - make - host: + host: - python - setuptools - mpich # [linux] From 9af6c2bdb75c7a031df18f40bcd6a3dedc8de11f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 23:32:31 +0200 Subject: [PATCH 35/57] Update build.sh --- recipes/lammps/build.sh | 10 +++------- 1 file changed, 3 insertions(+), 7 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 5ab429b2d8d8d..ab71671471315 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -1,20 +1,16 @@ #!/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" - -cmake ./cmake $args +cmake ./cmake -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 make cp lmp $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [[ $(uname) == "Linux" ]] then - argsmpi="$args -DENABLE_MPI=ON" - cmake ./cmake $argsmpi + cmake ./cmake -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 -DENABLE_MPI=ON make cp lmp $PREFIX/bin/lmp_mpi fi -argslib="$args -DBUILD_SHARED_LIBS=ON" -cmake ./cmake $argslib +cmake ./cmake -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 -DBUILD_SHARED_LIBS=ON make cd python From 337b1c7a6714c8864a70f340adc4e65c8e2e29ee Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 23:33:07 +0200 Subject: [PATCH 36/57] Update meta.yaml --- recipes/lammps/meta.yaml | 2 -- 1 file changed, 2 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index 9e55c4669cf34..cd7bedc58e0be 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -30,8 +30,6 @@ requirements: - make host: - - python - - setuptools - mpich # [linux] - zlib From 13f358667ea6c27ea6643c01f89988dc0ce2e847 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 23:47:11 +0200 Subject: [PATCH 37/57] Update build.sh --- recipes/lammps/build.sh | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index ab71671471315..5ab429b2d8d8d 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -1,16 +1,20 @@ #!/bin/bash -cmake ./cmake -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 +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" + +cmake ./cmake $args make cp lmp $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux if [[ $(uname) == "Linux" ]] then - cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=OFF -DENABLE_CORESHELL=ON -DENABLE_DIPOLE=ON -DENABLE_GRANULAR=ON -DENABLE_KSPACE=ON -DENABLE_MANYBODY=ON -DENABLE_MC=ON -DENABLE_MEAM=ON -DENABLE_MISC=ON -DENABLE_MOLECULE=ON -DENABLE_PERI=ON -DENABLE_REAX=ON -DENABLE_REPLICA=ON -DENABLE_RIGID=ON -DENABLE_SHOCK=ON -DENABLE_SNAP=ON -DENABLE_SRD=ON -DENABLE_OPT=ON -DENABLE_KIM=OFF -DENABLE_GPU=OFF -DENABLE_KOKKOS=OFF -DENABLE_MPIIO=OFF -DENABLE_MSCG=OFF -DENABLE_VORONOI=OFF -DENABLE_LATTE=OFF -DENABLE_PYTHON=OFF -DENABLE_USER-MEAMC=ON -DENABLE_USER-PHONON=ON -DENABLE_GZIP=ON -DENABLE_MPI=ON + argsmpi="$args -DENABLE_MPI=ON" + cmake ./cmake $argsmpi make cp lmp $PREFIX/bin/lmp_mpi fi -cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=OFF -DENABLE_CORESHELL=ON -DENABLE_DIPOLE=ON -DENABLE_GRANULAR=ON -DENABLE_KSPACE=ON -DENABLE_MANYBODY=ON -DENABLE_MC=ON -DENABLE_MEAM=ON -DENABLE_MISC=ON -DENABLE_MOLECULE=ON -DENABLE_PERI=ON -DENABLE_REAX=ON -DENABLE_REPLICA=ON -DENABLE_RIGID=ON -DENABLE_SHOCK=ON -DENABLE_SNAP=ON -DENABLE_SRD=ON -DENABLE_OPT=ON -DENABLE_KIM=OFF -DENABLE_GPU=OFF -DENABLE_KOKKOS=OFF -DENABLE_MPIIO=OFF -DENABLE_MSCG=OFF -DENABLE_VORONOI=OFF -DENABLE_LATTE=OFF -DENABLE_PYTHON=OFF -DENABLE_USER-MEAMC=ON -DENABLE_USER-PHONON=ON -DENABLE_GZIP=ON -DBUILD_SHARED_LIBS=ON +argslib="$args -DBUILD_SHARED_LIBS=ON" +cmake ./cmake $argslib make cd python From 01be6c634151f2093fc99d5ad1cadc340f415617 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sat, 12 May 2018 23:49:28 +0200 Subject: [PATCH 38/57] Update meta.yaml --- recipes/lammps/meta.yaml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index cd7bedc58e0be..9e55c4669cf34 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -30,6 +30,8 @@ requirements: - make host: + - python + - setuptools - mpich # [linux] - zlib From bac57ea04ad5e63590c1891a3ed900023e79c7fa Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 07:24:37 +0200 Subject: [PATCH 39/57] Update build.sh --- recipes/lammps/build.sh | 12 ++++-------- 1 file changed, 4 insertions(+), 8 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 5ab429b2d8d8d..b31f211be08a4 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -1,20 +1,16 @@ #!/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" - -cmake ./cmake $args +cmake ./cmake -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 make cp lmp $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux -if [[ $(uname) == "Linux" ]] +if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] then - argsmpi="$args -DENABLE_MPI=ON" - cmake ./cmake $argsmpi + cmake ./cmake -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 -DENABLE_MPI=ON make cp lmp $PREFIX/bin/lmp_mpi fi -argslib="$args -DBUILD_SHARED_LIBS=ON" -cmake ./cmake $argslib +cmake ./cmake -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 -DBUILD_SHARED_LIBS=ON make cd python From 240e50d12275534a17258ffccea2c78dcbafb300 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 07:25:08 +0200 Subject: [PATCH 40/57] Update meta.yaml --- recipes/lammps/meta.yaml | 21 ++++++++------------- 1 file changed, 8 insertions(+), 13 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index 9e55c4669cf34..ec4c6f6db870c 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -3,7 +3,6 @@ {% set sha256 = "03f91d69f472c37a4008611dee13fad91b6bedc66dbf0393416cdacc751b57ff" %} {% set date = datetime.datetime.strptime(version.split('_')[1], "%d%b%Y") %} {% set conda_version = "{:%Y.%m.%d}".format(date) %} -# {% set mpi = os.environ['MPI_VARIANT'] %} package: name: {{ name|lower }} @@ -16,30 +15,26 @@ source: build: number: 0 - # string: {{ mpi }}_{{ build }} skip: True # [win] requirements: build: - - {{ compiler('c') }} - - {{ compiler('cxx') }} - - {{ compiler('fortran') }} + - {{ compiler('c') }} + - {{ compiler('cxx') }} + - {{ compiler('fortran') }} + + host: - python - setuptools - cmake - make - - host: - - python - - setuptools - - mpich # [linux] + - mpich - zlib run: - python - - mpich # [linux] + - mpich - zlib - # - {{ mpi }} {{ mpi_version }} # [linux] test: imports: @@ -47,7 +42,7 @@ test: about: home: http://lammps.sandia.gov - license: GPL-2.0 + license: GPL license_family: GPL license_file: '{{ environ["RECIPE_DIR"] }}/LICENSE' summary: 'LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.' From 2fd5f51c03a845d9984e05b7c37f6398a8ac5332 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 08:01:00 +0200 Subject: [PATCH 41/57] Update meta.yaml --- recipes/lammps/meta.yaml | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index ec4c6f6db870c..2b32103230ee9 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -19,9 +19,9 @@ build: requirements: build: - - {{ compiler('c') }} - - {{ compiler('cxx') }} - - {{ compiler('fortran') }} + - {{ compiler('c') }} + - {{ compiler('cxx') }} + - {{ compiler('fortran') }} host: - python @@ -42,7 +42,7 @@ test: about: home: http://lammps.sandia.gov - license: GPL + license: GPL-2.0 license_family: GPL license_file: '{{ environ["RECIPE_DIR"] }}/LICENSE' summary: 'LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.' From 24c8f2b377e5f3ba685286f5e050f1058b9f4a9c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 08:01:34 +0200 Subject: [PATCH 42/57] Update build.sh --- recipes/lammps/build.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index b31f211be08a4..8da7f04ed5616 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -4,7 +4,7 @@ cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_C make cp lmp $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux -if [ $OSX_ARCH != "i386" ] && [ $OSX_ARCH != "x86_64" ] +if [[ $(uname) == "Linux" ]] then cmake ./cmake -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 -DENABLE_MPI=ON make From dccf881dfec2f35ede44e0bd7976c5b22f459172 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 08:30:17 +0200 Subject: [PATCH 43/57] Update build.sh --- recipes/lammps/build.sh | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 8da7f04ed5616..cf5c63c989e54 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -1,16 +1,18 @@ #!/bin/bash -cmake ./cmake -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 +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" + +cmake ./cmake $args make cp lmp $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux -if [[ $(uname) == "Linux" ]] +if [[ $(uname) == "Linux" ]] then - cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=OFF -DENABLE_CORESHELL=ON -DENABLE_DIPOLE=ON -DENABLE_GRANULAR=ON -DENABLE_KSPACE=ON -DENABLE_MANYBODY=ON -DENABLE_MC=ON -DENABLE_MEAM=ON -DENABLE_MISC=ON -DENABLE_MOLECULE=ON -DENABLE_PERI=ON -DENABLE_REAX=ON -DENABLE_REPLICA=ON -DENABLE_RIGID=ON -DENABLE_SHOCK=ON -DENABLE_SNAP=ON -DENABLE_SRD=ON -DENABLE_OPT=ON -DENABLE_KIM=OFF -DENABLE_GPU=OFF -DENABLE_KOKKOS=OFF -DENABLE_MPIIO=OFF -DENABLE_MSCG=OFF -DENABLE_VORONOI=OFF -DENABLE_LATTE=OFF -DENABLE_PYTHON=OFF -DENABLE_USER-MEAMC=ON -DENABLE_USER-PHONON=ON -DENABLE_GZIP=ON -DENABLE_MPI=ON + cmake ./cmake "$args -DENABLE_MPI=ON" make cp lmp $PREFIX/bin/lmp_mpi fi -cmake ./cmake -DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=OFF -DENABLE_CORESHELL=ON -DENABLE_DIPOLE=ON -DENABLE_GRANULAR=ON -DENABLE_KSPACE=ON -DENABLE_MANYBODY=ON -DENABLE_MC=ON -DENABLE_MEAM=ON -DENABLE_MISC=ON -DENABLE_MOLECULE=ON -DENABLE_PERI=ON -DENABLE_REAX=ON -DENABLE_REPLICA=ON -DENABLE_RIGID=ON -DENABLE_SHOCK=ON -DENABLE_SNAP=ON -DENABLE_SRD=ON -DENABLE_OPT=ON -DENABLE_KIM=OFF -DENABLE_GPU=OFF -DENABLE_KOKKOS=OFF -DENABLE_MPIIO=OFF -DENABLE_MSCG=OFF -DENABLE_VORONOI=OFF -DENABLE_LATTE=OFF -DENABLE_PYTHON=OFF -DENABLE_USER-MEAMC=ON -DENABLE_USER-PHONON=ON -DENABLE_GZIP=ON -DBUILD_SHARED_LIBS=ON +cmake ./cmake "$args -DBUILD_SHARED_LIBS=ON" make cd python From 252aa741a994f135318b07f3c7ab15d5359e1eb5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 08:53:07 +0200 Subject: [PATCH 44/57] Update meta.yaml --- recipes/lammps/meta.yaml | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index 2b32103230ee9..70653ff359cba 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -22,18 +22,18 @@ requirements: - {{ compiler('c') }} - {{ compiler('cxx') }} - {{ compiler('fortran') }} + - cmake + - make host: - python - setuptools - - cmake - - make - - mpich + - mpich # [linux] - zlib run: - python - - mpich + - mpich # [linux] - zlib test: From 745234004e8f2ff5950caa73ed9df9b92c6e442c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 09:19:59 +0200 Subject: [PATCH 45/57] Update meta.yaml --- recipes/lammps/meta.yaml | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index 70653ff359cba..a0a285c75b484 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -1,8 +1,11 @@ +{% set build = 0 %} {% set name = "lammps" %} {% set version = "stable_16Mar2018" %} {% set sha256 = "03f91d69f472c37a4008611dee13fad91b6bedc66dbf0393416cdacc751b57ff" %} {% set date = datetime.datetime.strptime(version.split('_')[1], "%d%b%Y") %} {% set conda_version = "{:%Y.%m.%d}".format(date) %} +{% set mpi = os.environ.get('MPI_VARIANT', 'mpich') %} +{% set mpi_version = {'mpich': '3.2.*', 'openmpi': '3.0.*'}[mpi] %} package: name: {{ name|lower }} @@ -14,7 +17,8 @@ source: sha256: {{ sha256 }} build: - number: 0 + number: {{ build }} + string: {{ mpi }}_{{ build }} skip: True # [win] requirements: @@ -28,12 +32,12 @@ requirements: host: - python - setuptools - - mpich # [linux] + - {{ mpi }} {{ mpi_version }} # [linux] - zlib run: - python - - mpich # [linux] + - {{ mpi }} {{ mpi_version }} # [linux] - zlib test: From f9345b0ec5127dccab36a401bbbe2d15eeecc3ab Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 09:35:29 +0200 Subject: [PATCH 46/57] Update meta.yaml --- recipes/lammps/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index a0a285c75b484..aeb1ea17c0278 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -28,10 +28,10 @@ requirements: - {{ compiler('fortran') }} - cmake - make + - setuptools host: - python - - setuptools - {{ mpi }} {{ mpi_version }} # [linux] - zlib From eb42870d7cc947e5e76e3e4e40b73ac8fd6b4850 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 09:46:19 +0200 Subject: [PATCH 47/57] Update meta.yaml --- recipes/lammps/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index aeb1ea17c0278..a0a285c75b484 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -28,10 +28,10 @@ requirements: - {{ compiler('fortran') }} - cmake - make - - setuptools host: - python + - setuptools - {{ mpi }} {{ mpi_version }} # [linux] - zlib From 5376d931b150b5a136fed76e90a271ebe78015d5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 09:58:17 +0200 Subject: [PATCH 48/57] test mpi support for mac os x with cmake --- recipes/lammps/build.sh | 9 +++------ recipes/lammps/meta.yaml | 4 ++-- 2 files changed, 5 insertions(+), 8 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index cf5c63c989e54..867163497e83d 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -6,12 +6,9 @@ cmake ./cmake $args make cp lmp $PREFIX/bin/lmp_serial # MPI version are only compiled for Linux -if [[ $(uname) == "Linux" ]] -then - cmake ./cmake "$args -DENABLE_MPI=ON" - make - cp lmp $PREFIX/bin/lmp_mpi -fi +cmake ./cmake "$args -DENABLE_MPI=ON" +make +cp lmp $PREFIX/bin/lmp_mpi cmake ./cmake "$args -DBUILD_SHARED_LIBS=ON" make diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index a0a285c75b484..6ef0fd7ba013a 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -32,12 +32,12 @@ requirements: host: - python - setuptools - - {{ mpi }} {{ mpi_version }} # [linux] + - {{ mpi }} {{ mpi_version }} - zlib run: - python - - {{ mpi }} {{ mpi_version }} # [linux] + - {{ mpi }} {{ mpi_version }} - zlib test: From 666766139ed07b5beea68562c016d758ca90c049 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 10:40:15 +0200 Subject: [PATCH 49/57] Update build.sh Clean up after each build, as the mpi versions are not build correctly --- recipes/lammps/build.sh | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 867163497e83d..7cf2c9ffb75bd 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -5,12 +5,13 @@ args="-DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=O cmake ./cmake $args make cp lmp $PREFIX/bin/lmp_serial -# MPI version are only compiled for Linux +cmake ./cmake "$args -DBUILD_SHARED_LIBS=ON" +make +make clean-all cmake ./cmake "$args -DENABLE_MPI=ON" make +make clean-all cp lmp $PREFIX/bin/lmp_mpi -cmake ./cmake "$args -DBUILD_SHARED_LIBS=ON" -make cd python python install.py From 0cbc06e970e10dbaa3a5e9b69a3caa0203af1d2c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 10:52:39 +0200 Subject: [PATCH 50/57] Update build.sh --- recipes/lammps/build.sh | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 7cf2c9ffb75bd..8facb910c52a1 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -2,16 +2,20 @@ 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" -cmake ./cmake $args +mkdir build +cd build +cmake ../cmake $args make cp lmp $PREFIX/bin/lmp_serial -cmake ./cmake "$args -DBUILD_SHARED_LIBS=ON" +cmake ../cmake "$args -DBUILD_SHARED_LIBS=ON" make -make clean-all -cmake ./cmake "$args -DENABLE_MPI=ON" +cd .. +rm -rf build +mkdir build +cd build +cmake ../cmake "$args -DENABLE_MPI=ON" make -make clean-all cp lmp $PREFIX/bin/lmp_mpi -cd python +cd ../python python install.py From cd03d0c44cf1e108ad7ad16dd32f21984fe8e60a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 11:41:50 +0200 Subject: [PATCH 51/57] Update build.sh --- recipes/lammps/build.sh | 2 ++ 1 file changed, 2 insertions(+) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 8facb910c52a1..6115f4e32d413 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -19,3 +19,5 @@ cp lmp $PREFIX/bin/lmp_mpi cd ../python python install.py +cd .. +rm -rf build From 7e7a729b597564ea040915082d93868ae516dd44 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 11:48:28 +0200 Subject: [PATCH 52/57] Update build.sh --- recipes/lammps/build.sh | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 6115f4e32d413..fc032fe4862fa 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -9,15 +9,14 @@ make cp lmp $PREFIX/bin/lmp_serial cmake ../cmake "$args -DBUILD_SHARED_LIBS=ON" make -cd .. +cd ../python +python install.py +cd .. rm -rf build mkdir build cd build cmake ../cmake "$args -DENABLE_MPI=ON" make cp lmp $PREFIX/bin/lmp_mpi - -cd ../python -python install.py -cd .. +cd .. rm -rf build From 1714257a1b29a47ee2c2a758bc16dd26622c26dc Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 12:54:16 +0200 Subject: [PATCH 53/57] Update build.sh --- recipes/lammps/build.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index fc032fe4862fa..ff0e272a3eea4 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -15,7 +15,7 @@ cd .. rm -rf build mkdir build cd build -cmake ../cmake "$args -DENABLE_MPI=ON" +cmake ../cmake "$args -DBUILD_MPI=ON" make cp lmp $PREFIX/bin/lmp_mpi cd .. From 0989deae5e3911799e06f94f54288b4ec596f94c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 14:14:10 +0200 Subject: [PATCH 54/57] Update meta.yaml --- recipes/lammps/meta.yaml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml index 6ef0fd7ba013a..16f6a03150b64 100644 --- a/recipes/lammps/meta.yaml +++ b/recipes/lammps/meta.yaml @@ -43,6 +43,9 @@ requirements: test: imports: - lammps + commands: + - lmp_serial -help + - lmp_mpi -help about: home: http://lammps.sandia.gov From 4eaf94bafbb3b70a4848a40b8bd1cf65d0345e61 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 14:17:38 +0200 Subject: [PATCH 55/57] Update build.sh --- recipes/lammps/build.sh | 14 +++++++++++--- 1 file changed, 11 insertions(+), 3 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index ff0e272a3eea4..d5eea052fb0f1 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -2,17 +2,25 @@ 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" +# Build library mkdir build cd build -cmake ../cmake $args -make -cp lmp $PREFIX/bin/lmp_serial cmake ../cmake "$args -DBUILD_SHARED_LIBS=ON" make cd ../python python install.py cd .. rm -rf build + +# Build lmp_serial +mkdir build +cd build +cmake ../cmake $args +make +cp lmp $PREFIX/bin/lmp_serial +rm -rf build + +# Build lmp_mpi mkdir build cd build cmake ../cmake "$args -DBUILD_MPI=ON" From ae182552a3f21f368aacdde52efaeb107fbc77d3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 14:54:23 +0200 Subject: [PATCH 56/57] Update build.sh --- recipes/lammps/build.sh | 29 ++++++++++++++++------------- 1 file changed, 16 insertions(+), 13 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index d5eea052fb0f1..221d51c646523 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -2,29 +2,32 @@ 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" -# Build library -mkdir build +# Clean up +mkdir -p build +rm -rf build + +# Build lmp_mpi +mkdir -p build cd build -cmake ../cmake "$args -DBUILD_SHARED_LIBS=ON" +cmake ../cmake "$args -DBUILD_MPI=ON" make -cd ../python -python install.py -cd .. +cp lmp $PREFIX/bin/lmp_mpi +cd .. rm -rf build # Build lmp_serial -mkdir build +mkdir -p build cd build cmake ../cmake $args make cp lmp $PREFIX/bin/lmp_serial rm -rf build -# Build lmp_mpi -mkdir build +# Build library +mkdir -p build cd build -cmake ../cmake "$args -DBUILD_MPI=ON" +cmake ../cmake "$args -DBUILD_SHARED_LIBS=ON" make -cp lmp $PREFIX/bin/lmp_mpi -cd .. -rm -rf build +cd ../python +python install.py +cd .. From d6aeaa4ffc0e4b3e34a99072aa9ca584e35121f3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 13 May 2018 15:31:42 +0200 Subject: [PATCH 57/57] Update build.sh --- recipes/lammps/build.sh | 29 ++++++++--------------------- 1 file changed, 8 insertions(+), 21 deletions(-) diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh index 221d51c646523..6ac8721269a76 100644 --- a/recipes/lammps/build.sh +++ b/recipes/lammps/build.sh @@ -2,32 +2,19 @@ args="-DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=OFF -DENABLE_CORESHELL=ON -DENABLE_DIPOLE=ON -DENABLE_GRANULAR=ON -DENABLE_KSPACE=ON -DENABLE_MANYBODY=ON -DENABLE_MC=ON -DENABLE_MEAM=ON -DENABLE_MISC=ON -DENABLE_MOLECULE=ON -DENABLE_PERI=ON -DENABLE_REAX=ON -DENABLE_REPLICA=ON -DENABLE_RIGID=ON -DENABLE_SHOCK=ON -DENABLE_SNAP=ON -DENABLE_SRD=ON -DENABLE_OPT=ON -DENABLE_KIM=OFF -DENABLE_GPU=OFF -DENABLE_KOKKOS=OFF -DENABLE_MPIIO=OFF -DENABLE_MSCG=OFF -DENABLE_VORONOI=OFF -DENABLE_LATTE=OFF -DENABLE_PYTHON=OFF -DENABLE_USER-MEAMC=ON -DENABLE_USER-PHONON=ON -DENABLE_GZIP=ON" -# Clean up -mkdir -p build -rm -rf build - -# Build lmp_mpi -mkdir -p build -cd build -cmake ../cmake "$args -DBUILD_MPI=ON" +# MPI +cmake ./cmake "$args -DBUILD_MPI=ON" make cp lmp $PREFIX/bin/lmp_mpi -cd .. -rm -rf build -# Build lmp_serial -mkdir -p build -cd build -cmake ../cmake $args +# serial +cmake ./cmake $args make cp lmp $PREFIX/bin/lmp_serial -rm -rf build -# Build library -mkdir -p build -cd build -cmake ../cmake "$args -DBUILD_SHARED_LIBS=ON" +# Library +cmake ./cmake "$args -DBUILD_SHARED_LIBS=ON" make -cd ../python +cd ./python python install.py -cd .. +cd ..