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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. diff --git a/recipes/lammps/build.sh b/recipes/lammps/build.sh new file mode 100644 index 0000000000000..6ac8721269a76 --- /dev/null +++ b/recipes/lammps/build.sh @@ -0,0 +1,20 @@ +#!/bin/bash + +args="-DENABLE_ASPHERE=ON -DENABLE_BODY=ON -DENABLE_CLASS2=ON -DENABLE_COLLOID=ON -DENABLE_COMPRESS=OFF -DENABLE_CORESHELL=ON -DENABLE_DIPOLE=ON -DENABLE_GRANULAR=ON -DENABLE_KSPACE=ON -DENABLE_MANYBODY=ON -DENABLE_MC=ON -DENABLE_MEAM=ON -DENABLE_MISC=ON -DENABLE_MOLECULE=ON -DENABLE_PERI=ON -DENABLE_REAX=ON -DENABLE_REPLICA=ON -DENABLE_RIGID=ON -DENABLE_SHOCK=ON -DENABLE_SNAP=ON -DENABLE_SRD=ON -DENABLE_OPT=ON -DENABLE_KIM=OFF -DENABLE_GPU=OFF -DENABLE_KOKKOS=OFF -DENABLE_MPIIO=OFF -DENABLE_MSCG=OFF -DENABLE_VORONOI=OFF -DENABLE_LATTE=OFF -DENABLE_PYTHON=OFF -DENABLE_USER-MEAMC=ON -DENABLE_USER-PHONON=ON -DENABLE_GZIP=ON" + +# MPI +cmake ./cmake "$args -DBUILD_MPI=ON" +make +cp lmp $PREFIX/bin/lmp_mpi + +# serial +cmake ./cmake $args +make +cp lmp $PREFIX/bin/lmp_serial + +# Library +cmake ./cmake "$args -DBUILD_SHARED_LIBS=ON" +make +cd ./python +python install.py +cd .. diff --git a/recipes/lammps/meta.yaml b/recipes/lammps/meta.yaml new file mode 100644 index 0000000000000..16f6a03150b64 --- /dev/null +++ b/recipes/lammps/meta.yaml @@ -0,0 +1,68 @@ +{% 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 }} + version: {{ conda_version }} + +source: + fn: {{ name }}-{{ conda_version }}.tar.gz + url: https://github.com/lammps/lammps/archive/{{ version }}.tar.gz + sha256: {{ sha256 }} + +build: + number: {{ build }} + string: {{ mpi }}_{{ build }} + skip: True # [win] + +requirements: + build: + - {{ compiler('c') }} + - {{ compiler('cxx') }} + - {{ compiler('fortran') }} + - cmake + - make + + host: + - python + - setuptools + - {{ mpi }} {{ mpi_version }} + - zlib + + run: + - python + - {{ mpi }} {{ mpi_version }} + - zlib + +test: + imports: + - lammps + commands: + - lmp_serial -help + - lmp_mpi -help + +about: + home: http://lammps.sandia.gov + license: GPL-2.0 + 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