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python-lammps-20180807-1.1 RPM for riscv64

From OpenSuSE Ports Tumbleweed for riscv64

Name: python-lammps Distribution: openSUSE Tumbleweed
Version: 20180807 Vendor: openSUSE
Release: 1.1 Build date: Tue Sep 10 01:34:21 2019
Group: Development/Languages/Python Build host: lamb27
Size: 36940 Source RPM: lammps-20180807-1.1.src.rpm
Packager: http://bugs.opensuse.org
Url: http://lammps.sandia.gov
Summary: LAMMPS python module
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.

This subpackage contains LAMMPS's Python module.

Provides

Requires

License

GPL-2.0 and GPL-3.0+

Changelog

* Thu Aug 15 2019 Christoph Junghans <junghans@votca.org>
  - bump versoin to 20190807 (stable)
    * General changes:
    * further tweaks, refactoring, and improvements to building LAMMPS with CMake
    * refactoring of header file handling for improved consistency and removal of cross dependencies
    * refactoring of include keyword processing to lift some limitations and to enable KIM simulator models (see below)
    * Updates for packages:
    * major update of the KIM package to use KIM-API v2.1.x with support for Simulator models and new commands to generate variables for transparent unit conversion in input files
    * optimizations and corrections to the KOKKOS packages, especially when used with CUDA, update of KOKKOS library included in LAMMPS to version 2.9.0
    * updates and bugfixes of the USER-COLVARS package bringing it up to version 2019-08-05
    * new PPPM and Ewald solvers for electric dipoles and nuclear spins
    * optimizations and improvements to pair style and computes in the SNAP package
    * updates, bugfixes and portability improvements for USER-PLUMED package (supports plumed 2.5.2)
    * update to USER-CGDNA package in preparation of supporting an RNA coarse grain force field
    * new keyword hybrid/pair for compute pressure
    * new compute gyration/shape to compute eigenvalues and shape parameters from gyration radius tensor
    * new compute momentum command
* Thu Jun 06 2019 Christoph Junghans <junghans@votca.org>
  - bump version to 20190605 (stable)
    * General changes:
      + further tweaks and improvements to building LAMMPS with CMake.
      + improved error messages
      + refactoring of Install.py scripts in the lib folders to use the argparse module
    + better checking for style compatibility with suffixed styles
    * New packages:
    + USER-YAFF providing styles for force fields using QuickFF used for simulation of MOFs
    + USER-ADIOS package to provide Exascale compatible I/O support for dump files through the ADIOS v2.x library
    * Updates for packages:
    + consolidation of "soft" pair styles in USER-FEP package and addition of CLASS2 pair style variants.
    + KOKKOS package bugfixes and enhancements (Stan Moore, SNL)
    + new generalized pair style granular (Dan S. Bolintineanu, Ishan Srivastava, Jeremy B. Lechman, SNL)
    + new pair style drip for dihedral-angle-corrected registry-dependent interlayer potential (DRIP)
    + new pair style e3b for adding option to model the E3B water potential (Steven E. Strong, U Chicago)
    + new fix style electron/stopping for modeling energy loss through interactions high speed atoms with electrons
    + update to USER-COLVARS package to version 2019-04-26
    + update of the KIM package to use KIM-API v2.0 (Ryan Elliot, UMN)
    + update to USER-INTEL package to enable use of the package with -DLAMMPS_BIGBIG
    + update to USER-PTM package. examples added, license info updated, documentation updates (Peter Larsen, MIT)
    + updates and additions to the SPIN package (Julien Tranchida, SNL)
    + updates to hyper-dynamics support (Steve Plimpton, SNL)
    + updates, improvements, and bugfixes to fix bond/react (Jake Gissinger, U Colorado)
    + bugfix/refactoring of REBO pair style to correctly implement what is advertised in the documentation.
  - enable support for kim through kim-api package
* Tue Dec 11 2018 Christoph Junghans <junghans@votca.org>
  - bump version to 20181212 (stable)
    * general:
      + major improvements to building LAMMPS with CMake.
      + significant consolidation and improved consistency of the manual after the refactoring for the last stable release
      + reduced risk of memory/buffer overflows by replacing most uses of sprintf() by snprintf()
    * new packages
      + USER-PLUMED package with a native interface (no more patching)
      + USER-SDPD package for smoothed dissipative particle dynamics (SDPD)
      + USER-PTM package for polyhedral template matching analysis to characterize local structure
      + new kspace style scafacos, which interfaces to the ScaFaCoS library of long-range coulomb solvers.
    * updates for packages:
      + USER-COLVARS: updates and bugfixes
      + REPLICA: added support for (local and global) hyperdynamics
      + KOKKOS: updated Kokkos library, added several KOKKOS versions of styles from the GRANULAR package
      + USER-INTEL: updates, bugfixes and improved support for using
      + USER-MISC: new styles, compute pressure/cylinder, fix ffl (fast forward langevin), bugfixes and improvements
      + Many small bugfixes, corrections for memory leaks and memory management inconsistencies and general improvements.
    * Backward compatibility notices:
      + the command line flags -restart and -r are no longer available.
      + the naming conventions for the group name of groups maintained by fix bond/react have changed.
      + pair styles in the USER-SPH package no longer support Pair::single().
      + the meaning of the sign of mu in fix atom/swap has been reversed to be consistent with usual conventions.
      + the default installation prefix for CMake based compilation has been changed from /usr/local to $HOME/.local
* Wed Aug 22 2018 junghans@votca.org
  - bump version to 20180822 (stable)
    * New CMake option for building LAMMPS and all of its packages, as an alternative to traditional make
    * Restructured documentation
    * DEM polygonal and polyhedron particles
    * new compute entropy/atom command
    * New SPIN package for modeling the dynamics of magnetic atomic spins
    * New fix bond/react command to enable simulation of one or more complex heuristic reactions
    * New USER-BOCS package
    * Fixes memory leaks caused when using the GPU package and OpenCL
    * Various other small updates and bugfixes
  - drop 858.patch - merged upstream
* Wed Mar 28 2018 junghans@votca.org
  - bump version to 20180316 (stable)
  - many little bugfxes: http://lammps.sandia.gov/bug.html
    * A potentially harmful bug was found and fixed in the pair_style reax/c command
  - Added 858.patch to fix return value on ppc64
* Thu Mar 08 2018 junghans@votca.org
  - bump version to 20180308
  - many little bugfxes: http://lammps.sandia.gov/bug.html
    * Various small changes and bug fixes in preparation for a new stable version release
* Mon Mar 05 2018 junghans@votca.org
  - bump version to 20180222
  - many little bugfxes: http://lammps.sandia.gov/bug.html
    * added a pair lj/cut/coul/wolf command to enable Wolf treatment of Coulombic
    * added a new USER-MOFFF package which is an implementation of the MOF-FF (MOF force field)
    * added a new pair_style ufm command
* Sat Jan 27 2018 junghans@votca.org
  - bump version 20180117
  - many little bugfxes: http://lammps.sandia.gov/bug.html
    * new pair yukawa/kk command
    * new fix python/move command for time integration in Python
    * new pair extep command
    * tools/doxygen directory to build a Doxygen style call graph and API lists for LAMMPS
    * new pair snap/kk and pair zbl/kk commands
    * update of Kokkos library
    * improvements to pair reax/c command
    * new info coeffs command option
    * much faster replicate command for large systems when using many processors
    * improved setup performance for large systems on many processors with molecules and pppm
    * more informative error messages when evaluating variables
  - dropped 30b482975a6a29db2265b44c4f27d6293eacb72f.patch, got merged
* Fri Jan 19 2018 junghans@votca.org
  - fix python install for openSUSE Factory
* Sat Nov 04 2017 junghans@votca.org
  - enable GPU support via OpenCL
  - added 30b482975a6a29db2265b44c4f27d6293eacb72f.patch
* Wed Oct 25 2017 junghans@votca.org
  - bump version 20171023
  - many little bugfxes: http://lammps.sandia.gov/bug.html
    * added a new USER-UEF package
    * added a fix rhok command
    * added a bond_style gromos command compatible with the GROMOS force field.
    * added coreshell variants of the pair born/coul/wolf and pair coul/wolf potentials to the CORESHELL package.
* Wed Oct 25 2017 junghans@votca.org
  - adapt to new openlmi package - source mpivars.h during build
* Mon Sep 11 2017 junghans@votca.org
  - changes license to GPL-2.0 and GPL-3.0+ (#522368)
* Fri Sep 08 2017 junghans@votca.org
  - bump version to 20170901
  - drop 573.diff, got merge upstream
  - many little bugfxes: http://lammps.sandia.gov/bug.html
    * added USER-MESO package
    * new compute aggregate/atom and compute fragment/atom commands
* Tue Aug 15 2017 junghans@votca.org
  - bump version to 20170811
  - many little bugfxes: http://lammps.sandia.gov/bug.html
* Mon Jul 24 2017 jengelh@inai.de
  - RPM group fix.
* Fri Jul 21 2017 junghans@votca.org
  - bump version of 20170706 and move to cmake (upstream 573.diff)
  - Notable new features in this release are:
    * refactoring of the neighbor list construction to be more modular and extensible from packages. active neighbor list modules
      are reported in the output
    * updates, performance improvements and new styles for the KOKKOS and USER-INTEL packages
    * bugfixes and refactoring of parts of AIREBO and AIREBO-M addressing some of the occasionally observed instabilities with the
      LAMMPS implementation
    * new interface to Multi-Scale Coarse-Graining tools of the Voth group via new MSCG package with fix mscg
    * new pair styles lj/charmmfsw/coul/charmmfsh and lj/charmmfsw/coul/long and dihedral style charmmfsh for improved
      compatibility with the CHARMM code using recent versions of the CHARMM force field
    * several new styles in the USER-MISC package
    * improved compatibility with Python 3 (now only the PYTHON package is still Python 2 only), improvements to PyLammps and its
      documentation
    * various updates and performance improvements for USER-DPD package
    * updates and bugfixes to USER-COLVARS
    * new package USER-CGDNA for coarse grained DNA simulations
    * new support for generalized replica exchange (gREM) via temper/grem and fix grem commands
    * support for treating spherical particles as 2d discs
    * improvements for load balancing via recursive bisectioning
    * new SNAP potential for tungsten and tungsten/helium systems
    * updated version of the bundled moltemplate tool
    * updated tutorial for submitting additions and changes to LAMMPS via GitHub
    * improvements to the documentation build tools
    * ambiguous hyperlinks in documentation are made unique
    * spellchecked documentation and comments
    * removed the obsolete xmovie software
    * many little cleanups, bug fixes and removal of dead or obsolete code, including in the tools folder

Files

/usr/lib64/python2.7/site-packages/lammps.py


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Fabrice Bellet, Mon Nov 4 00:05:01 2019