sci-physics / lammps

Large-scale Atomic/Molecular Massively Parallel Simulator

Official package sites : https://lammps.sandia.gov/ ·

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.

v20230802-r1 :: 0 :: gentoo

Modified
License
GPL-2
Keywords
~amd64 ~x86
USE flags
cuda examples extra gzip hip lammps-memalign mpi opencl openmp python test

v20230802 :: 0 :: gentoo

Modified
License
GPL-2
Keywords
amd64 ~x86
USE flags
cuda examples gzip hip lammps-memalign mpi opencl python test

v20230328 :: 0 :: gentoo

Modified
License
GPL-2
Keywords
amd64 ~x86
USE flags
cuda examples gzip hip lammps-memalign mpi opencl python test

v20220623 :: 0 :: gentoo

Modified
License
GPL-2
Keywords
amd64 ~x86
USE flags
cuda examples gzip hip lammps-memalign mpi opencl python test

v20220217-r1 :: 0 :: gentoo

Modified
License
GPL-2
Keywords
amd64 ~x86
USE flags
cuda examples gzip hip lammps-memalign mpi opencl python test

v20220217 :: 0 :: gentoo

Modified
License
GPL-2
Keywords
amd64 ~x86
USE flags
cuda examples gzip hip lammps-memalign mpi opencl python test

General

cuda
Enable NVIDIA CUDA support (computation on GPU)
examples
Install examples, usually source code
extra
Additional compute, dump, fix, molecular, pair styles
gzip
Compress files with Lempel-Ziv coding (LZ77)
hip
Enable hip gpu computing support
lammps-memalign
Enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Aliengnment is on 16 byte boundaries.
mpi
Add MPI (Message Passing Interface) layer to the apps that support it
opencl
Enable OpenCL support (computation on GPU)
openmp
Build support for the OpenMP (support parallel computing), requires >=sys-devel/gcc-4.2 built with USE="openmp"
python
Add optional support/bindings for the Python language
test
Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)

python_targets

python3_10
Build with Python 3.10
python3_11
Build with Python 3.11
python3_12
Build with Python 3.12

app-arch / gzip : Standard GNU compressor

dev-cpp / eigen : C++ template library for linear algebra

dev-cpp / gtest : Google C++ Testing Framework

dev-lang / python : An interpreted, interactive, object-oriented programming language

dev-util / hip : C++ Heterogeneous-Compute Interface for Portability

dev-util / nvidia-cuda-toolkit : NVIDIA CUDA Toolkit (compiler and friends)

media-libs / libpng : Portable Network Graphics library

sci-libs / fftw : Fast C library for the Discrete Fourier Transform

sci-libs / hdf5 : General purpose library and file format for storing scientific data

sci-libs / hipCUB : Wrapper of rocPRIM or CUB for GPU parallel primitives

sci-libs / netcdf : Scientific library and interface for array oriented data access

sci-libs / voro++ : 3D Voronoi cell software library

sys-libs / zlib : Standard (de)compression library

virtual / blas : Virtual for FORTRAN 77 BLAS implementation

virtual / fortran : Virtual for Fortran Compiler

virtual / lapack : Virtual for Linear Algebra Package FORTRAN 77 (LAPACK) implementation

virtual / mpi : Virtual for Message Passing Interface (MPI) v2.0 implementation

virtual / opencl : Virtual for OpenCL API

app-arch / gzip : Standard GNU compressor

dev-cpp / eigen : C++ template library for linear algebra

dev-lang / python : An interpreted, interactive, object-oriented programming language

dev-util / hip : C++ Heterogeneous-Compute Interface for Portability

dev-util / nvidia-cuda-toolkit : NVIDIA CUDA Toolkit (compiler and friends)

media-libs / libpng : Portable Network Graphics library

sci-libs / fftw : Fast C library for the Discrete Fourier Transform

sci-libs / hdf5 : General purpose library and file format for storing scientific data

sci-libs / hipCUB : Wrapper of rocPRIM or CUB for GPU parallel primitives

sci-libs / netcdf : Scientific library and interface for array oriented data access

sci-libs / voro++ : 3D Voronoi cell software library

sys-libs / zlib : Standard (de)compression library

virtual / blas : Virtual for FORTRAN 77 BLAS implementation

virtual / fortran : Virtual for Fortran Compiler

virtual / lapack : Virtual for Linear Algebra Package FORTRAN 77 (LAPACK) implementation

virtual / mpi : Virtual for Message Passing Interface (MPI) v2.0 implementation

virtual / opencl : Virtual for OpenCL API

Repository mirror & CI · gentoo
Merge updates from master
Denis Strizhkin · gentoo
sci-physics/lammps: add openmp and extra iuse flags, fix hip configure
Bug: https://bugs.gentoo.org/907713 Signed-off-by: Denis Strizhkin <strdenis02@gmail.com> Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Nicolas Bock · gentoo
sci-physics/lammps: Version bump to 20230802
Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Arthur Zamarin · gentoo
sci-physics/lammps: destabilize for ~x86
Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Nicolas Bock · gentoo
sci-physics/lammps: Version bump 28Mar2023
Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Nicolas Bock · gentoo
sci-physics/lammps: Version bump to 20220623
Also bump supported Python version to 3.11. Closes: https://bugs.gentoo.org/897240 Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Andreas Sturmlechner · gentoo
sci-physics/lammps: drop 20200303-r2
Closes: https://bugs.gentoo.org/886977 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Arthur Zamarin · gentoo
sci-physics/lammps: Stabilize 20220217 amd64, #886977
Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
Arthur Zamarin · gentoo
sci-physics/lammps: Stabilize 20220217 x86, #886977
Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Jakov Smolić · gentoo
sci-physics/lammps: Keyword 20220217 x86, #834867
Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Andrew Ammerlaan · gentoo
sci-physics/lammps: add version 2022 Feb 17
Closes: https://bugs.gentoo.org/834112 Bug: https://bugs.gentoo.org/763189 Bug: https://bugs.gentoo.org/815085 Bug: https://bugs.gentoo.org/659882 Bug: https://bugs.gentoo.org/830693 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
David Seifert · gentoo
sci-physics/lammps: remove USE=kokkos
Signed-off-by: David Seifert <soap@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Sam James · gentoo
sci-physics/lammps: depend on netcdf subslot
need to be rebuilt when its subslot changes Signed-off-by: Sam James <sam@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Arthur Zamarin · gentoo
sci-physics/lammps: enable py3.9, enable py3.10
Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Michał Górny · gentoo
sci-physics/lammps: Remove old
Signed-off-by: Michał Górny <mgorny@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Sam James · gentoo
sci-physics/lammps: Stabilize 20200303-r1 amd64, #783258
Signed-off-by: Sam James <sam@gentoo.org>
Sam James · gentoo
sci-physics/lammps: Stabilize 20200303-r1 x86, #783258
Signed-off-by: Sam James <sam@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Nicolas Bock · gentoo
Update lammps ebuild
- Update EAPI to 7 - Migrate to `cmake` eclass - Add support for Python 3.8 Closes: https://github.com/gentoo/gentoo/pull/20369 Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Michał Górny · gentoo
sci-physics/lammps: Remove old (py3.6)
Signed-off-by: Michał Górny <mgorny@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Sam James · gentoo
sci-physics/lammps: Stabilize 20200303 amd64, #721420
Signed-off-by: Sam James <sam@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Sam James · gentoo
sci-physics/lammps: x86 stable (bug #721420)
Package-Manager: Portage-3.0.1, Repoman-2.3.23 Signed-off-by: Sam James <sam@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Michał Górny · gentoo
sci-physics/lammps: Remove py2.7
Signed-off-by: Michał Górny <mgorny@gentoo.org>
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Merge updates from master
Christoph Junghans · gentoo
sci-physics/lammps: fix deps
Package-Manager: Portage-2.3.89, Repoman-2.3.20 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Christoph Junghans · gentoo
sci-physics/lammps: add kokkos support
Package-Manager: Portage-2.3.89, Repoman-2.3.20 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.84, Repoman-2.3.20 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Nicolas Bock · gentoo
sci-physics/lammps: Clean up old versions
Bug: https://bugs.gentoo.org/709012 Package-Manager: Portage-2.3.84, Repoman-2.3.20 Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org> Package-Manager: Portage-2.3.84, Repoman-2.3.20
Repository mirror & CI · gentoo
Merge updates from master
David Seifert · gentoo
sci-physics/lammps: [QA] inherit toolchain-funcs.eclass directly
Package-Manager: Portage-2.3.88, Repoman-2.3.20 Signed-off-by: David Seifert <soap@gentoo.org>
Nicolas Bock · gentoo
sci-physics/lammps: Drop Python 2.7
Bug: https://bugs.gentoo.org/709012 Package-Manager: Portage-2.3.84, Repoman-2.3.20 Signed-off-by: Nicolas Bock <nicolasbock@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Michał Górny · gentoo
*/*: Clean PYTHON_COMPAT of obsolete impls
Closes: https://github.com/gentoo/gentoo/pull/14246 Signed-off-by: Michał Górny <mgorny@gentoo.org>
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Michał Górny · gentoo
*/*: [QA] Fix trivial cases of MissingTestRestrict
The result was achieved via the following pipeline: pkgcheck scan -c RestrictTestCheck -R FormatReporter \ --format '{category}/{package}/{package}-{version}.ebuild' | xargs -n32 grep -L RESTRICT | xargs -n32 sed -i -e '/^IUSE=.*test/aRESTRICT="!test? ( test )"' The resulting metadata was compared before and after the change. Few Go ebuilds had to be fixed manually due to implicit RESTRICT=strip added by the eclass. Two ebuilds have to be fixed because of multiline IUSE. Suggested-by: Robin H. Johnson <robbat2@gentoo.org> Closes: https://github.com/gentoo/gentoo/pull/13942 Signed-off-by: Michał Górny <mgorny@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.69, Repoman-2.3.16 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.62, Repoman-2.3.11 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Michael Mair-Keimberger · gentoo
sci-physics/lammps: use HTTPS
Signed-off-by: Michael Mair-Keimberger <m.mairkeimberger@gmail.com> Closes: https://github.com/gentoo/gentoo/pull/11893 Signed-off-by: Aaron Bauman <bman@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Michał Górny · gentoo
*/*: Remove python3_4 PYTHON_COMPAT correctly
Signed-off-by: Michał Górny <mgorny@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.49, Repoman-2.3.11 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Christoph Junghans · gentoo
sci-physics/lammps: build lib in v20180822
Package-Manager: Portage-2.3.40, Repoman-2.3.9
Repository mirror & CI · gentoo
Merge updates from master
Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.40, Repoman-2.3.9
Thomas Deutschmann · gentoo
sci-physics/lammps: x86 stable (bug #630444)
Package-Manager: Portage-2.3.31, Repoman-2.3.9
Aaron Bauman · gentoo
sci-physics/lammps: amd64 stable wrt bug #630444
Bug: https://bugs.gentoo.org/630444 Package-Manager: Portage-2.3.31, Repoman-2.3.9
Christoph Junghans · gentoo
sci-physics/lammps: version bump (for bug #630444)
Package-Manager: Portage-2.3.24, Repoman-2.3.6
Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.19, Repoman-2.3.6
Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.19, Repoman-2.3.6
Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.19, Repoman-2.3.6
Nicolas Bock · gentoo
sci-physics/lammps: Include bench subdirectory
Using the `examples` USE flag did not include the `bench` subdirectory, which is needed for some of the examples. Fixes: #637672 Package-Manager: Portage-2.3.13, Repoman-2.3.3
Christoph Junghans · gentoo
sci-physics/lammps: fix deps (#630700) and rpc incl (#630700)
Package-Manager: Portage-2.3.6, Repoman-2.3.1
Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.6, Repoman-2.3.1
Michael Palimaka · gentoo
sci-physics/lammps: x86 stable
Package-Manager: Portage-2.3.6, Repoman-2.3.3
Tobias Klausmann · gentoo
sci-physics/lammps-20170109-r0: amd64 stable
Gentoo-Bug: 625090
Christoph Junghans · gentoo
sci-physics/lammps: version bump
Package-Manager: Portage-2.3.6, Repoman-2.3.1
Pacho Ramos · gentoo
sci-physics/lammps: Support newer python
Package-Manager: Portage-2.3.6, Repoman-2.3.2
Robin H. Johnson · gentoo
Drop $Id$ per council decision in bug #611234.
Signed-off-by: Robin H. Johnson <robbat2@gentoo.org>
T. Malfatti · gentoo
media-libs/portaudio: Version bump
Andrew Savchenko · gentoo
sci-physics/lammps: version bump
Tested with some real wpi jobs, works fine. Package-Manager: Portage-2.3.3, Repoman-2.3.1 Signed-off-by: Andrew Savchenko <bircoph@gentoo.org>
Michał Górny · gentoo
global: Drop dead implementations from PYTHON_COMPAT
Nicolas Bock · gentoo
sci-physics/lammps: Fix for gcc-6 (Bug 595728)
Added patch written by Peter Levine <plevine457@gmail.com> Package-Manager: portage-2.3.0
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.3.0
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26
Nicolas Bock · gentoo
sci-physics/lammps: Cleanup, removing old versions
Package-Manager: portage-2.2.26
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26
Agostino Sarubbo · gentoo
sci-physics/lammps: x86 stable wrt bug #572100
Package-Manager: portage-2.2.26 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
Ian Delaney · gentoo
Merge remote-tracking branch 'remotes/sbraz/pycountry'
Pull request: https://github.com/gentoo/gentoo/pull/721
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26
Patrice Clement · gentoo
Merge remote-tracking branch 'github/pr/711'.
Agostino Sarubbo · gentoo
sci-physics/lammps: amd64 stable wrt bug #572100
Package-Manager: portage-2.2.26 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.24
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.24
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.24
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.24
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Version bump
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Remove old versions
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Ebuild cleanup
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Add python-3.4 support to latest version.
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Simplified convert_month() function.
Suggested by: hasufell@gentoo.org Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1
Agostino Sarubbo · gentoo
sci-physics/lammps: x86 stable wrt bug #560700
Package-Manager: portage-2.2.20.1 RepoMan-Options: --include-arches="x86"
Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1
Agostino Sarubbo · gentoo
sci-physics/lammps: amd64 stable wrt bug #560700
Package-Manager: portage-2.2.20.1 RepoMan-Options: --include-arches="amd64"
Nicolas Bock · gentoo
sci-physics/lammps: Removing old packages.
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Fix broken python3 patch.
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Removing old versions.
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Revision bump to address Bug 557208.
Package-Manager: portage-2.2.20.1
Nicolas Bock · gentoo
sci-physics/lammps: Version bump.
Also addressed Bug 557208 and added a default value for memalign. Package-Manager: portage-2.2.20.1
Robin H. Johnson · gentoo
proj/gentoo: Initial commit
This commit represents a new era for Gentoo: Storing the gentoo-x86 tree in Git, as converted from CVS. This commit is the start of the NEW history. Any historical data is intended to be grafted onto this point. Creation process: 1. Take final CVS checkout snapshot 2. Remove ALL ChangeLog* files 3. Transform all Manifests to thin 4. Remove empty Manifests 5. Convert all stale $Header$/$Id$ CVS keywords to non-expanded Git $Id$ 5.1. Do not touch files with -kb/-ko keyword flags. Signed-off-by: Robin H. Johnson <robbat2@gentoo.org> X-Thanks: Alec Warner <antarus@gentoo.org> - did the GSoC 2006 migration tests X-Thanks: Robin H. Johnson <robbat2@gentoo.org> - infra guy, herding this project X-Thanks: Nguyen Thai Ngoc Duy <pclouds@gentoo.org> - Former Gentoo developer, wrote Git features for the migration X-Thanks: Brian Harring <ferringb@gentoo.org> - wrote much python to improve cvs2svn X-Thanks: Rich Freeman <rich0@gentoo.org> - validation scripts X-Thanks: Patrick Lauer <patrick@gentoo.org> - Gentoo dev, running new 2014 work in migration X-Thanks: Michał Górny <mgorny@gentoo.org> - scripts, QA, nagging X-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed