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| Name: python3-lammps | Distribution: SUSE Linux Enterprise 15 SP5 |
| Version: 20201029 | Vendor: openSUSE |
| Release: bp155.3.7 | Build date: Mon May 22 15:49:34 2023 |
| Group: Development/Languages/Python | Build host: obs-arm-7 |
| Size: 104432 | Source RPM: lammps-20201029-bp155.3.7.src.rpm |
| Packager: https://bugs.opensuse.org | |
| Url: https://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.
GPL-2.0-only AND GPL-3.0-or-later
* Wed Dec 07 2022 Stefan Brüns <stefan.bruens@rwth-aachen.de>
- Add Conflicts and Provides to allow upgrade of python package
without conflict.
- Reenable Fortran tests.
- Cleanup spec file.
- Ignore test failures on ix86.
* Wed Dec 07 2022 Steve Kowalik <steven.kowalik@suse.com>
- Do not provide Python 2 package names for Python 3 packages.
- Skip Fortran tests for now.
* Tue Nov 23 2021 Steve Kowalik <steven.kowalik@suse.com>
- Switch to Python 3:
* Rename package to python3-lammps.
* Fri Oct 08 2021 Guillaume GARDET <guillaume.gardet@opensuse.org>
- Disable kokkos on %{arm}
* Fri Oct 01 2021 Nicolas Morey-Chaisemartin <nmoreychaisemartin@suse.com>
- Use openmpi macros to always build with the default openmpi version.
* Wed Nov 04 2020 Christoph Junghans <junghans@votca.org>
- dropped 9cdde97863825e4fdce449920d39b25414b2b0b3.patch merged upsteam
- dropped 61ce73273b3290083c01e6a2fadfb3db0889b9ba.patch merged upstream
- bump version to 20201029 (stable)
- General changes:
- Significant refactoring of the core LAMMPS code to increase
code reuse, simplify new additions, improve thread safety, and
benefit from C++11 features. In particular the following
changes were incorporated:
- Refactoring of the AtomVec classes to simplify adding new
atom styles to the code. Also adding support for writing
complete data files for atom styles ellipsoid, line, tri,
and body, which had been previously missing.
- Implementation of string tokenizer and potential file reader
classes to improve parsing of text files and avoid the
strtok() function. This has lead to substantial reduction in
the lines of code used for those cases.
- Transferring of utility function from class members to
standalone functions in the utils namespace. Several new
additions of such convenience functions
- Using const std::string & instead char * or const char * as
function argument in many places to simplify string
processing and replacing C style string functions with their
equivalent or expanded functionality of std::string member
functions
- Incorporation of fmtlib to replace and simplify many cases
of output formatting. This avoids many complications with
printf() style functions since no special treatment is
required for processing bigint or tagint arguments. Since
fmtlib has been accepted as a C++20 feature, this is also
future proofing the code base.
- Avoiding use of temporary local buffers for output
formatting and thus lowering the risk of buffer overflows.
This was enabled by the previous two changed.
- Replacing NULL with nullptr where applicable for better
detection of incorrect use.
- Major reorganization and significant expansion of the manual:
- The manual is now split into two parts: a User Guide and a
Programmer Guide
- Most of the content related to using the library interfaces,
the Python module (and Python in general) have been moved to
the Programmer Guide
- The content of the external Developer Guide PDF has been
incorporated into the Programmer Guide section and expanded
- The documentation of the C-library interface and Python
module has been expanded and the documentation of the
individual APIs are now imported from the source code by
means of using doxygen (for C/C++) and docstrings (for
Python).
- Redundancies have been reduced, cross-links added, and links
to external websites checked, updated or removed.
- Addition of a unit test facility which is integrated into
building LAMMPS with CMake and using the ctest tool that comes
with CMake. Tests for a variety of features and styles are
included with a code coverage close to 40%. The added tests
have exposed a significant number of previously unknown bugs
and inconsistencies (e.g. between plain pair styles and
suffixed versions or between Pair::compute() and
Pair::single()) in the code base, which have been fixed.
- Significant refactoring of the LAMMPS C-library interface and
Python module: several new functions were added, especially
for introspection, ad-hoc numerical constants were replaced by
symbolic constants defined in enumerators and synchronized
betwee C and Python, where possible and needed. Most
modifications were
done in a backward compatible way.
- Add support for a "UNITS:" metadata tag to potential and
tabulation files and code to error out if the value does not
match with the current setting. For some potentials, mainly
manybody potentials, support for on-the-fly conversion between
"metal" and "real" units was added, so that a file with
parameters for "metal" units can be used in a simulation with
"real" units, if the pair style supports it.
- Ordering of #include "" statements has been revised and the
lists updated where possible after analyzing with the IWYU
tool.
- Significant refactoring of CMake scripts enabled by moving the
minimum required CMake version from 2.8.x to 3.10.x. CMake
build support is more reliable, portable to different host
operating systems and efficient.
- Conventional build system now always builds the LAMMPS library
and the executable, so the available modes are reduced from 4
to 2: mode=static and mode=shared. The CMake build behaves
equivalently.
- Use pre-processor macros (requiring C++11) to provide
compatibility with OpenMP 4.x and later semantics
- Many small fixes and improvements.
- Removal of outdated or obsolete makefiles. Removal of obsolete
files and folder in the bench folder.
- Updates and new commands or styles or packages:
- New MLIAP package providing a generalized framework for
machine-learning potentials. This currently includes an
implementation of the SNAP potential
- New USER-MESONT package for mesoscale modeling of nanotubes.
- New command reset_mol_ids
- New fix widom for modeling Widom insertions
- New fix pafi to perform langevin or brownian dynamics time
integration constrained to a potential hyperplane. Intended to
be coupled to the PAFI C++ code.
- Bugfixes, improved documentation, and new functionality for
fix bond/react in particular RMSD based constraints.
- New fix accelerate/cos and compute viscosity/cos in USER-MISC
as yet another method to compute viscosity.
- New fix momentum/chunk to remove per chunk momentum
- New bond style special to provide a mechanism to implement
special bond exclusions beyond 1-4.
- Ports of more functionality to the KOKKOS package and several
performance optimizations. Support for AMD GPUs via HIP.
Update of the bundled Kokkos library to version 3.2.
- Support for triclinic cells when using "tiled" communication
style.
- New pair style for charge-dipole damping with Tang-Toennies
function in the USER-DRUDE package
- Updates, bugfixes and adjustments to LAMMPS requiring C++11 in
the USER-COLVARS package (now at version 2020-09-17).
- Support for building triclinic neighbor lists on the GPU in
the GPU package. Bugfixes and performance improvements for GPU
styles.
- Updates to writing binary dump files and binary2atom tool to
become consistent with current text mode custom dumps
- Updates to the user supported examples/COUPLE/fortran and
examples/COUPLE/fortran2 wrappers to become compatible with
updates to the C-library interface. Also work on a new,
"object oriented" Fortran interface has started.
- New LAMMPS shell command as alternative to the regular LAMMPS
executable for improved interactive use.
- Interface file for use with SWIG to create bindings to the
LAMMPS library interface for a wide variety of (mostly
scripted) programming languages (like Java, JavaScript, Lua,
Perl, Ruby, Tcl and more).
- Improved support for cross-compiling binaries for Windows on
Linux. This enables building a liblammps.dll file and loading
the LAMMPS Python module also on Windows.
- Improved CMake support for building with "ninja" instead of
"make".
* Sun Sep 20 2020 Christoph Junghans <junghans@votca.org>
- dropped disable_noopt.patch, merged upstream
- added 9cdde97863825e4fdce449920d39b25414b2b0b3.patch from
https://github.com/lammps/lammps/pull/2381 fix a failing test
- added 61ce73273b3290083c01e6a2fadfb3db0889b9ba.patch from
https://github.com/lammps/lammps/pull/2381 fix another failing test
- bump version to 20200918 (patch)
- New fix pafi to perform langevin or brownian dynamics time
integration constrained to a potential hyperplane. Intended to
be coupled to the PAFI C++ code (Thomas Swinburne, CNRS /CINaM
Marseille and Mihai-Cosmin Marinica, SRMP/CEA Saclay) PR
[gh#lammps/lammps#1472]
- Update of the Kokkos library to version 3.2 (Stand Moore, SNL
and the Kokkos developers), PR [gh#lammps/lammps#2311]
- Updates to KOKKOS package to improve usability with the HIP
backend for AMD GPUs (Nick Curtis) PR [gh#lammps/lammps#2371]
- Update of the USER-COLVARS package to version 2020-09-17
(Giacomo Fiorin, NIH and other Colvars developers) PR
[gh#lammps/lammps#2356], PR [gh#lammps/lammps#2376]
- Change behavior of fix bond/react to update all charges by
default which is the more intuitive behavior. Keywords have
been updated to be more intuitive as well (Jake Gissinger, U
Colorado) PR [gh#lammps/lammps#2368]
- Update of dump styles in the COMPRESS package to be consistent
with recent changes elsewhere, added support for Zstd
compression and the option to set the compression level (Richard
Berger, Temple U), PR [gh#lammps/lammps#2331]
- Use eigensolver contributed to USER-REACTION package to
replace the old "jacobi" function to avoid licensing issues.
Implement wrapper functions around templated implementation
(Andrew Jewett, Scripps), PR [gh#lammps/lammps#2347]
- Small refactor of fix qeq/reax and its USER-OMP and KOKKOS
variants to reduce code replication and allow to add features
(Stan Moore, SNL) PR [gh#lammps/lammps#2354]
- Replace the use of the C-style NULL with the C++11 nullptr
keyword, where meaningful. (E. Anne Gunn, Sheridan College) PR
[gh#lammps/lammps#2358]
- Replace numeric constants in Atom and AtomVec classes by
symbolic ones via enumerators (Axel Kohlmeyer, Temple U) PR
[gh#lammps/lammps#2360]
- Bugfixes for the GPU package and related CMake/make files
(Vsevolod Nikolskiy, HSE University Moscow and Trung Nguyen,
Northwestern U), PR [gh#lammps/lammps#2307], PR
[gh#lammps/lammps#2313], PR [gh#lammps/lammps#2322], PR
[gh#lammps/lammps#2326]
- Bugfix for Langevin thermostatting inside of multiple fix
rigid variants (Trung Nguyen, Northwestern U) PR
[gh#lammps/lammps#2367]
- Refactoring of the C library interface and the Python wrapper
for consistency and maintainability, unit test support for the
interfaces, decoration of library functions with Doxygen comments
for semi-automatic documentation in the manual (Axel Kohlmeyer and
Richard Berger, Temple U) PR [gh#lammps/lammps#2310], PR
[gh#lammps/lammps#2318], PR [gh#lammps/lammps#2320], PR
[gh#lammps/lammps#2357], PR [gh#lammps/lammps#2359], PR
[gh#lammps/lammps#2362]
- Update of documentation build system to include Doxygen
processing and integration of that output via the "breathe"
Sphinx extension inclusion of the Developer Guide in the
manual, update and corrections to the CMake support (Axel
Kohlmeyer and Richard Berger, Temple U) PR
[gh#lammps/lammps#2309], PR [gh#lammps/lammps#2312], PR
[gh#lammps/lammps#2327]
- Update headers in the documentation of LAMMPS style commands
to be more compact and check for missing index entries
(Richard Berger, Temple U) PR [gh#lammps/lammps#2335]
- Update the compilation related documentation to use the
sphinx-tabs extension (in HTML mode only) to make it more
compact (Axel Kohlmeyer, Temple U) PR [gh#lammps/lammps#2348]
- Revised internal and external links in the documentation (Matt
Mansell and others) PR [gh#lammps/lammps#2341]
- Move more convenience functions from classes to the utils
namespace, update the code to consistently use the new
versions and remove the old, update the manual to include the
documentation of those APIs into the developer guide (Axel
Kohlmeyer, Temple U) PR [gh#lammps/lammps#2319], PR
[gh#lammps/lammps#2349]
- Start of a new (and "official") Fortran library interface and
corresponding sphinx API documentation in the programmer guide
plus unit tests for implemented APIs (Axel Kohlmeyer, Temple U) PR
[gh#lammps/lammps#2325]
- Update include file conventions and update lists of include
files accordingly, add make iwyu target to run the
include-what-you-use tool (Axel Kohlmeyer, Temple U) PR
[gh#lammps/lammps#2338]
- Make internal memory usage reporting consistently use the same
data type (Axel Kohlmeyer, Temple U) PR
[gh#lammps/lammps#2363]
- Add support to call reset_mol_ids internally from fix
bond/react (Jake Gissinger, U Colorado), PR
[gh#lammps/lammps#2240]
- Add RMSD based constraint to fix bond/react (Jake Gissinger, U
Collorado, and Andrew Jewett, Scripps, and Yuya Kurebayashi,
Tohoku U) PR [gh#lammps/lammps#2314]
- Refactor of USER-BOCS code to fix memory leaks and memory
access issues (E. Anne Gunn, Sheridan College) PR
[gh#lammps/lammps#2274]
- Implementation of force history for Mindlin variants of the
granular pair style (Jibril B. Coulibaly, Northwestern U), PR
[gh#lammps/lammps#2196]
- Updated singularity container description files to better
support the upcoming stable release (Richard Berger, Temple U)
PR [gh#lammps/lammps#2340]
- Various small updates and corrections (multiple authors) PR
[gh#lammps/lammps#2315], PR [gh#lammps/lammps#2317], PR
[gh#lammps/lammps#2336], PR [gh#lammps/lammps#2344], PR
[gh#lammps/lammps#2353], PR [gh#lammps/lammps#2364], PR
[gh#lammps/lammps#2366], PR [gh#lammps/lammps#2373], PR
[gh#lammps/lammps#2369], PR [gh#lammps/lammps#2375]
* Sun Jun 14 2020 Christoph Junghans <junghans@votca.org>
- disable march=native optimization by setting empty
CMAKE_TUNE_FLAGS
* Wed May 13 2020 Christoph Junghans <junghans@votca.org>
- fix build on ppc64le by enabling gnu extensions, see
[gh#lammps/lammps#2079], this is a bug in older version of the
ocl package, compare [GCC#58241].
* Sun May 10 2020 Christoph Junghans <junghans@votca.org>
- gcc flags an issue on leap 15.1 that is a false positive, see
[gh#lammps/lammps#2078], so disabling lammps custom no optimzation
flags, using disable_noopt.patch
* Wed May 06 2020 Christoph Junghans <junghans@votca.org>
- bump version to 20200505 (patch)
- update of the bundled Kokkos library to version 3.1 (Stan
Moore and the Kokkos developers, SNL) [gh#lammps/lammps#2004],
[gh#lammps/lammps#2054]
- new Kokkos styles compute orientorder/atom and coord/atom and
some related bugfixes/improvements (Stan Moore, SNL)
[gh#lammps/lammps#1895], [gh#lammps/lammps#1902],
[gh#lammps/lammps#1906], [gh#lammps/lammps#2033]
- new fix accelerate/cos and compute viscosity/cos in USER-MISC
as yet another method to compute viscosity (Zheng Gong, École
normale supérieure de Lyon) [gh#lammps/lammps#2019]
- update of the polymorphic pair style with bug fixes and a new
feature (Xiaoweng Zhou, SNL) [gh#lammps/lammps#2000]
- added option to create a dummy fix as a placeholder early in
an input to guarantee placement at the top of the list of
fixes. (Steve Plimpton, SNL) [gh#lammps/lammps#1760]
- update to fix bond/react to allow using equal style variables
a probability input (Wolfgang Verestek, U Stuttgart)
[gh#lammps/lammps#2013]
- small update to internal commands in kim_interactions to
improve KIM simulator model handling (Ronald Miller Carleton
U, Ryan S. Elliott U Minn), [gh#lammps/lammps#2014]
- many small fixes and updates to source code (mainly for the
KOKKOS package), cmake scripts, and documentation to address
issues with recent changes and minor long-standing issues.
(multiple authors) [gh#lammps/lammps#2003],
[gh#lammps/lammps#2006], [gh#lammps/lammps#2010],
[gh#lammps/lammps#2015], [gh#lammps/lammps#2022],
[gh#lammps/lammps#2023], [gh#lammps/lammps#2026],
[gh#lammps/lammps#2027], [gh#lammps/lammps#2030],
[gh#lammps/lammps#2032], [gh#lammps/lammps#2035],
[gh#lammps/lammps#2036], [gh#lammps/lammps#2041],
[gh#lammps/lammps#2043], [gh#lammps/lammps#2044],
[gh#lammps/lammps#2045], [gh#lammps/lammps#2046],
[gh#lammps/lammps#2047], [gh#lammps/lammps#2048],
[gh#lammps/lammps#2049], [gh#lammps/lammps#2051],
[gh#lammps/lammps#2053], [gh#lammps/lammps#2055]
- enable kokkos and OpenMP
* Wed Mar 04 2020 Christoph Junghans <junghans@votca.org>
- bump versoin to 20200303 (stable)
* General changes
* The documentation file format has been changed from the custom txt2html markup to using reStructuredText (rst).
* Many file read operations are now monitored for read errors and thus allowing to detect damaged or incomplete files like potential parameter files and restart files
* Updates and improvements to the CMake build system to more closely match all the functionality provided by the conventional make based build system
* Support for threaded FFTs from FFTW and MKL, support for cuFFT and KISSFFT on the GPU with KOKKOS
* Expose neighbor lists to the library interface and the Python wrapper
* Documentation of installing LAMMPS via conda
* Many small improvements or bugfixes
* Updates and new commands or styles
* new dump_modify options to embed ITEM: UNITS and ITEM: TIME with information about units and accumulated simulation time
* new pair styles cosine/squared, local/density, mesocnt
* new fix styles wall/reflect/stochastic, propel/self, 'npt/cauchy`
* new compute gyration/shape/chunk
* new compute hma for fast, high-precision computation of certain thermodynamic properties of solids
* new compute style centroid/stress/atom for computing per atom stress in a way allowing for more accurate heat flux computations with interactions involving more than two atoms
* new third_order command, a companion command to dynamical_matrix, for computing the third order force tensor from finite differences
* new options ratio and subset for create_atoms and similarly new options type/ratio and type/subset to the set command
* new tool for post-processing parallel tempering trajectories
* multiple updates, bugfixes, and improvements to fix bond/react
* improved implementation of minimization style fire
* support to run NWChem along with LAMMPS in client/server mode
* Updates for packages
* KOKKOS now supports minimization (limited to minimization styles cg and quadratic), updates to the KOKKOS library, general improvements and bugfixes, more styles ported to KOKKOS
* several new SNAP potentials
* tweaks to USER-INTEL to compile correctly with too aggressively optimizing compilers, corrections and improvements
* bugfixes and improvements for the GRANULAR package
* several new SNAP potentials and a new compute snap for training SNAP potentials
* bugfixes and improvements to the KIM package, new command kim_param for accessing KIM model parameters
* updates to the USER-COLVARS package with updates to the included Lepton library
* updates to the USER-PLUMED package with bugfixes and support for recent releases
* updates to the USER-CGDNA package including a new coarse grained RNA model (oxRNA2)
* improvements and updates to the SPIN package, L-BFGS minimizer added
* updates, extensions, and improvements to the USER-MEAMC package
* memory leaks fixed when using styles from the GPU with multiple run commands, new pair style lj/cut/tip4p/long/gpu
* updates to fix rigid variants to add gravity to rigid objects with overlapping (granular) particles
* support for rerun and read_dump with USER-ADIOS
* Backward compatibility notices
* building the USER-COLVARS package with all features enabled now requires a C++-11 compatible compiler
* due to changes in the random number generator initialization, results when using fix pour, fix deposit, fix evaporate or create_atoms random will not match with previous versions of LAMMPS. see PR #1569
* the gjf keyword for fix langevin no longer supports the option yes. Instead you have to use either vhalf or vfull
* the FIRE minimizer has been replaced with an improved implementation. The previous implementation is available as fire/old.
* new documentation has to be written in reStructuredText format
* Fri Nov 01 2019 Christoph Junghans <junghans@votca.org>
- generify used mpi version
* 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
/usr/lib64/python3.6/site-packages/lammps.py
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Fabrice Bellet, Tue Jul 9 18:17:49 2024