lammps

Changes since patch release 30 April 2019:

• New pair style drip for dihedral-angle-corrected registry-dependent interlayer potential (DRIP): PR #1453 (Mingjian Wen, U Minnesota)
• New pair style e3b for adding option to model the E3B water potential: PR #1428 (Steven E. Strong, U Chicago)
• Update to USER-COLVARS package to version 2019-04-26: PR #1438 (Giacomo Fiorin on behalf of the colvars project and their contributors)
• correct restart settings, coeff requirements, and element map process for several interlayer potentials so that segmentation faults and incorrect input are avoided: PR #1456 (Axel Kohlmeyer, Temple U)
• bugfix/refactoring of REBO pair style to correctly implement what is advertised in the documentation. Added consistency check on potential files for AIREBO, REBO, AIREBO-M: PR #986, (Cyril Falvo Université Paris Sud) PR #1452 (Axel Kohlmeyer, Temple U)
• update to SPIN package to add cubic anisotropy to fix precession/spin and some documentation cleanups: PR #1457 (Julien Tranchida, SNL)
• update to USER-INTEL package to enable use of the package with -DLAMMPS_BIGBIG and some other small updates and corrections: PR #1458 (W. Michael Brown, Intel Corp.)
• small improvements to cmake for added consistency: PR #1450, PR #1444 (Axel Kohlmeyer, Temple U)
• KOKKOS improvements and fixes: PR #1451, PR #1364 (Stan Moore SNL, Richard Berger U Temple)
• allow to switch thermo output back from variable computed time step to evenly spaced: PR #1446 (Eugen Rožić, UCL)
• add option to use variable computed time steps for fix print: PR #1449 (Axel Kohlmeyer, Temple U)
• documentation updates: PR #1455 (Steve Plimpton, SNL), #1448 (Axel Kohlmeyer, Temple U)

Backward compatibility notices:

• Pair style rebo no longer is compatible with the CH.airebo potential file, but now requires its own potential file CH.rebo. Tests are added to all AIREBO derived pair styles, that only compatible potential files are read in.
• most of the interlayer potential pair styles have now stricter checks as for what pair_coeff syntax and settings are allowed.

Changes since patch release 29 March 2019:

• new fix style electron/stopping for modeling energy loss through interactions high speed atoms with electrons: PR #1399 (K. Avchaciov (Tartu U and U Helsinki) Risto Toijala (University of Helsinki) and others)
• GNEB implementation, fix setforce/spin, and various updates and fixes for SPIN package: PR #1421 PR #1424 (Julien Tranchida, SNL)
• various code maintenance and testing support changes: PR #1400, PR #1402, PR #1435 (Axel Kohlmeyer, Temple U)
  • refactoring of USER-INTEL support in CMake to make it work properly and also with other compilers
  • update of provided CMake presets removal of those trying to mimic the conventional build and instead provide a "minimal" and "most" choice
  • corrections/cleanups for MESSAGE package and support libs to cleanly support a second stub library when not building for MPI
  • improved support for building LAMMPS for windows with MinGW64 cross-compilers
  • removal of using in several header files
  • change to micelle examples for better reproducibility
  • updated .gitignore
  • cleanups for fewer compiler warnings
• new examples, doc updates and bugfixes for GRANULAR package: PR #1420 (Dan S. Bolintineanu, SNL)
• bugfix for compiling KIM with pre-installed KIM-API: PR #1397 (Ryan Elliot, UMN)
• bugfixes for GPU package compiled with OpenCL and CMake: PR #1436, PR #1437 (Richard Berger, Temple U)
• bugfixes for reax/c pair styles for using multiple instances with pair style hybrid: PR #1434 (Ryan Elliot, UMN)
• bugfix for neighborlist access in selected cases in pair style kim: #1413 via #1409 (Ryan Elliot, UMN)
• replace calls to MPI_Abort() in USER-REAXC (and derived classes in KOKKOS and USER-OMP) with calls to error->one() or error->all(), so they can be intercepted, when LAMMPS is compiled with exception handling support: PR #1367 (Michal Kanski, Jagiellonian U)
• cleanups and corrections for compiling LAMMPS with -DLAMMPS_BIGBIG: PR #1406 (Axel Kohlmeyer, Temple U)
• support for Plumed 2.5.1 and some bugfixes in Install.py script: PR #1409
• address some 64-bit issues: PR #1405 #1406
• add discussion of COMPASS to BioFF howto: PR #1412 via #1409 (Evangelos Voyiatzis)
• a bunch of changes to make matching of styles more accurate via using utils::strmatch(): #1409

Backward compatibility notices:
No known backward compatibility issues.

Changes since patch release 28 February 2019:

• new generalized granular pair style granular, that allows much more flexible parameter settings: #1342 (Dan S. Bolintineanu, Ishan Srivastava, Jeremy B. Lechman, SNL)
• use rendezvous protocol instead of ring communication for some-to-some data exchange: #1384 (Steve Plimption, SNL, Chris Knight, ANL)
• update to hyper-dynamics support: PR #1379 (Steve Plimpton, SNL)
• consolidate clearing of eflag/vflag and related settings in new ev_init() function: #1365 (Sebastian Huetter, OvGU)
• finalize support for write_data in several dihedral styles: PR #1370 (Axel Kohlmeyer, Temple U)
• removal of deprecated KOKKOS code #1363 (Stan Moore, SNL)
• new kim-query command and small corrections in KIM package: PR #1358, PR #1371, PR #1392 (Axel Kohlmeyer, Temple U, Ryan Elliot, UMN)
• embed git branch and revision info for output with '-h' flag and the info command: PR #1357, PR #1376 (Axel Kohlmeyer, Temple U, and Christoph Junghans, LANL)
• bugfixes and extensions (spin minimizer) to the SPIN package: PR #1355, PR #1372, PR #1380 (Julien Tranchida, SNL)
• replace non C++ standard compliant variable length arrays in USER-SMTBQ with compliant code: PR #1356 (Axel Kohlmeyer, Temple U)
• add support for make install-python to CMake and consolidate and clean up several python module installation and documentation related issues: #1375 (Axel Kohlmeyer, Temple U)
• many small bugfixes and updates: PR #1354, PR #1352, PR #1361, PR #1366, PR #1359, PR #1374, PR #1383, PR #1390, PR #1391, PR #1388, PR #1395, PR #1393 (too many people to mention here)

Backward compatibility notices:

• The command line flags for python/install.py have changed, but make install-python works as before
• The KIM package now supports version 2.0.2 of the KIM API library, which uses paths and names incompatible with previous versions. Thus when updating LAMMPS, also the KIM API needs to be updated and LAMMPS newly configured from scratch.

Changes since patch release 8 February 2019:

• Update of the KIM package to use KIM-API v2.0: PR #1011 and PR #1351 (Ryan Elliot, UMN)
• Update to USER-PTM package. examples added, license info updated, documentation updates: #1339 (Peter Larsen, MIT)
• New USER-ADIOS package to provide Exascale compatible I/O support for dump files through the ADIOS v2.x library: PR #1317 (Norbert Podhorszki, ORNL)
• New dynamical_matrix command added to the USER-PHONON package, that computes the dynamical matrix from finite differences: PR #1314 (Charles Sievers, UC Davis)
• Added consistency checks when reading data files containing "bonus" data like ellipsoids, lines, triangles or bodies: PR #1340 (Axel Kohlmeyer, Temple U)
• re-introduction of the create_atoms optimization for small regions in large boxes. this time hopefully without bug: PR #1348 (Axel Kohlmeyer, Temple U)
• Handle .dylib extensions in LAMMPS python module installation, as it would happen when compiling with CMake on MacOSX. PR #1315 (Jan Janssen, MPIE Duesseldorf)
• Bugfix for lammps_scatter_atoms_subset() in library interface for integer data. PR #1344 (Eugen Rožić, UCL)
• PDF version of the manual is now created via Sphinx and pdflatex. PR #1320 (Evgenii Fetisov, PNNL)
• Better detection of changes to style headers requiring a re-run of cmake. PR #1341 (Richard Berger, Temple U)
• Correct the energy tally for fix langevin with zero yes. PR #1335 (Donatas Surblys, Tohoku U)
• Add library of utility functions to simplify and abstract repeated operations. PR #1272. bugfix for compute reduce introduced by PR #1272: PR
• various small changes and bugfixes. Fixes issues #1346, #1337, add detection of OpenMP version support to info and help message. Document script to change OpenMP default clause from none to shared (needed by GCC 9.x and later). minor corrections to documentation. PR #1331 and PR #1347 (Axel Kohlmeyer, Temple U)
• bugfix for reading data files with shrinkwrap boundary conditions and tiled communication: PR #1325 (Adrian Diaz, UFL).
• C++ standard compliance fixes and update to bond forming reaction behavior in fix bond/react: PR #1332 and PR #1333 (Jacob Gissinger, U Colorado)

Backward compatibility notices:

• the syntax for pair style kim is changed with the update to KIM API v2.0
• the behavior of fix bond/react is changed as to which bond is formed among multiple candidates

This patch corrects a serious bug that was introduced in the previous patch release 1 February 2019:
The use of the create_atoms command with the region option while using a rotated lattice will result in creating fewer atoms than expected, and thus incorrect behavior. The offending code has been removed in #1321, which also contains several minor cleanups and bugfixes.

Beyond this important bugfix the patch includes an update of the Kokkos library to version 2.8.00 ( #1312 ),
a new KOKKOS angle style cosine (#1306), and a rename of the python package base source files to avoid conflicts on OSs with case insensitive file systems (e.g. MacOS and Windows) #1316

Also included are updates to the appearance and management of processing pull requests and issues on GitHub (#1318 , #1319, #1322)

Changes since patch release 4 January 2019:

• new package USER-YAFF providing styles for force fields using QuickFF used for simulation of MOFs (Steven Vandenbrande, Ghent University): PR #1297 and PR #1301
• removal of moltemplate distribution from LAMMPS. Instead detailed installation instructions are provided to install via pip or through download of the up-to-date version from moltemplate.org (Andew Jewett, Axel Kohlmeyer): PR #1270
• added soft versions of CLASS2 pair style to USER-FEP, consolidation of documentation of all such pair styles, improved documentation of approximations for tail collection (Evangelos Voyatsis, Agilio Padua, Axel Kohlmeyer): PR #1302 (combines closed PRs #1300 #1293 #1289 and addresses issue #1269)
• support writing data of computes and fixes with arbitrary number of columns to NetCDF format dump files (Lars Pastewka, University of Freiburg): PR #1303
• add support for using fix qeq/shielded with pair_style reax/c (Axel Kohlmeyer, Temple U): PR #1310
• fix bond/react bugfixes and enhancements: reaction limit and reaction constraints (Jacob Gissinger, U Colorado): PR #1298, PR #1292, PR #1288, PR #1286, PR #1275
• bugfixes for issues #1294, #1284, #1283 (Axel Kohlmeyer, Temple U): PR #1282
• bugfixes for extraneous or missing callbacks to the Atom class (Axel Kohlmeyer, Temple U): PR #1311
• bugfixes for virial calculation of improper styles fourier and umbrella (Steven Vandenbrande, Ghent University), PR #1291
• bugfix for wrong dimension setting in the extract function for USER-DRUDE pair styles (Agilio Padua, ENS de Lyon): PR #1308
• KOKKOS package bugfixes and enhancements (Stan Moore, SNL): PR #1277 , PR #1263
• documentation updates (various): PR #1282, PR #1299, PR #1274
• rename pair style lebedeva/z sources to be consistent with style name: PR #1276
• optimization/enhancement for compute entropy/atom for certain settings (Pablo Piaggi, EPFL): PR #1309
• optimization of the create_atoms command for small regions in large boxes (Axel Kohlmeyer, ICTP): PR #1279
• support memory->grow() for 4d-arrays (Adrian Diaz, U Florida): PR #1285
• refactoring of Install.py scripts in lib folders to use the python argparse module and replace calls to subshells with packages, os, shutil, tarfile and others. This makes those scripts independent of local tools. (Axel Kohlmeyer, Temple U): PR #1290
• documentation updates, many small bugfixes (Axel Kohlmeyer, Temple U): PR #1282

Backward compatibility notices:

• moltemplate is no longer bundled with LAMMPS
• the meaning of arguments for Install.py in lib/kim is slightly changed for complex usage cases

Changes since stable release 12 December 2018:

• small CMake cleanups and related docs improvements: PR #1266, PR #1268 (Christoph Junghans, LANL)
• various small LAMMPS manual updates: PR #1265
• packages MEAM and REAX have been removed: PR #1254 (Axel Kohlmeyer, Temple U)
• issues with incorrect volume fluctuation for Nose-Hoover barostat fixes have been resolved: PR #1259 (Aidan Thompson, SNL)
• correctly detect suffixed versions of fix deform in fix nvt/sllod: PR #1255 (Stan Moore, SNL)
• Improvements and corrections for CLASS2 pair styles: PR #1267, PR #1262 (Evangelos Voyatzis)
• remove redundant element list arguments from pair style snap: PR #1243 (Aidan Thompson, SNL)
• add option to delete atoms with fix bond/react: PR #1239 (Jake Gissinger, U Colorado)
• first part of refactoring of Install.py scripts in the lib folder to move redundant code into a module and make scripts more portable. PR #1233 (Axel Kohlmeyer, Temple U)
• enable read_dump to parallel process dump files written in parallel: PR #1179 (Steve Plimpton, SNL)
• new lebedeva/z interlayer potential: PR #1230 (Zbigniew Kozioł, National Center for Nuclear Research, Otwock-Świerk, Poland), PR #1273
• collected small bugfixes and improvements: PR #1258

Backward compatibility notices:

• the syntax of the pair_style snap command has simplified by removing a redundant element specifier.
• the REAX and MEAM packages and their (fortran) library code have been removed. For ReaxFF calculations, there are the pair styles reax/c, reax/c/kk, and reax/c/omp (USER-REAXC, KOKKOS, and USER-OMP package, respectively), and for MEAM calculations there is the USER-MEAMC package, which is fully compatible, and thus pair style meam remains available as an alias to meam/c.

Only minor and mostly cosmetic changes to documentation, source code management support and build system are included in this patch, which upgrades the 7Dec2018 patch release to the stable release 12Dec2018

Here are a list of the major changes since the last stable release 22 August 2018:

general:

• major improvements to building LAMMPS with CMake. Almost all functionality of the conventional build is available and some build features now exist only with CMake builds
• significant consolidation and improved consistency of the manual after the refactoring for the last stable release, option to build a .mobi version (for Kindle readers) of the manual from .epub files (many other e-book readers but not Kindle). The manual checks out clean when running make spelling in the doc folder. from now on, all new contributions to LAMMPS will be automatically spellchecked before inclusion.
• 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) for more options to do free energy calculations beyond existing features in LAMMPS. Similar to the colvars library of USER-COLVARS, the Plumed2 library interfaced by USER-PLUMED is supported by multiple MD codes.
• 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, support for data duplication when using threading (more efficient with few threads)/
• USER-INTEL: updates, bugfixes and improved support for using
• USER-MISC: new styles, compute pressure/cylinder, fix ffl (fast forward langevin), bugfixes and improvements to fix bond/react, compute stress/mop and compute stress/mop/profile using the method of planes, Axilrod-Teller-Muto potential (pair_style atm)

Many small bugfixes, corrections for memory leaks and memory management inconsistencies and general improvements.

IMPORTANT NOTE: this is going to be the last LAMMPS version containing the REAX and MEAM packages. They have been essentially unmaintained and thus deprecated for a long time and are superseded by the USER-REAXC (with accelerator support in KOKKOS and USER-OMP) and the USER-MEAMC package.

Backward compatibility notices:

• the command line flags -restart and -r are no longer available. They have been replaced by -restart2data and -r2data, respectively.
• the naming conventions for the group name of groups maintained by fix bond/react have changed. Documentation and examples have been updated accordingly.
• pair styles in the USER-SPH package no longer support Pair::single(). The existing functions reported always energy and forces 0, and thus have been removed.
• the meaning of the sign of mu in fix atom/swap has been reversed to be consistent with usual conventions. Thus behavior is changed significantly. The old, incorrect behavior can be recovered by reversing the sign of mu.
• the default installation prefix for CMake based compilation has been changed from /usr/local to $HOME/.local, so that people can safely do make install with default settings and without root access or sudo.

Changes since patch release 27 November 2018:

• bugfix for lib/plumed/Install.py, PR #1228 and plugged memory leak in fix plumed, PR #1229
• Various small fixes and cleanups. Fixes for memory leaks in POEMS and atom-style variables. Corrections for inconsistent data allocation, initialization, and deallocation for those two cases. PR #1232
• small updates to inconsistent memory allocation and fixes for memory leaks in USER-DIFFRACTION, USER-PLUMED, and USER-SCAFACOS packages.
• more thorough checks and abends for configurations supported by fix tune/kspace, PR #1240
• bugfix for read_dump with keep flag, PR #1234
• make compute stress/mop and stress/mop/profile compatible with per-atom masses, PR #1237
• general update of many log files in the examples folder, PR #1231, PR #1241
• small updates for USER-PLUMED docs. remove hard dependency on LAPACK, PR #1247, PR #1248

Backward compatibility notice:
No backward compatibility issues are currently known.

This is the hopefully final candidate for the upcoming stable release.

Changes since patch release 15 November 2018:

• update to USER-COLVARS package to version 2018-11-16 with multiple bugfixes (Giacomo Fiorin, Temple U), PR #1210
• documentation tweaks, PR #1211, PR #1212, PR #1215, PR #1217
• support building "fat" CUDA binaries when compiling with CMake, point to equivalent setup in Makefile.linux_multi, PR #1226
• cmake tweaks and consistency improvement, PR #1209, PR #1214, PR #1226
• charmm2lammps.pl tweak to be more resilient in topology parsing, PR #1216
• major spellchecking review of the manual, PR #1214
• bugfix for write_coeff with class2 style angle, dihedral, or improper styles, PR #1219, PR #1225
• various small and mostly cosmetic code changes, PR #1217, PR #1225

Backward compatibility notice:
The default installation prefix for CMake based compilation has been changed from /usr/local to $HOME/.local, so that people can safely do make install with default settings and without root access or sudo.

This is the second release candidate for the upcoming stable release.

Changes since patch release 9 November 2018:

• Update of Kokkos library to version 2.7.24 (Stan Moore, SNL), PR #1203
• Implementation of Hyperdynamics added to the REPLICA package (Steve Plimpton, SNL), PR #1202
• Update of USER-PLUMED package to support all three linkage modes, full documentation of build process, PR #1204
• Bugfix for bond style hybrid to support bond style quartic as a sub-style (Axel Kohlmeyer, Temple U), PR #1197
• outline of github development workflow, PR #1206
• Collected small changes, PR #1197, PR #1206, PR #1201

Backward compatibility notice:
There are no known compatibility issues.

This is the first release candidate for the upcoming stable release.

Changes since patch release 24 October 2018:

• new USER-PLUMED package with native LAMMPS interface to Plumed 2.4, PR #1180
• new USER-SDPD package for smoothed dissipative particle dynamics (SDPD), PR #1184
• update Colvars library to version 2018-10-16, PR #1190
• allow limiting which atoms fix bond/react considers with the stabilization option active to a custom group; allow custom update of charges on edges, PR #1189, PR #1195
• switch order of initialization for fixes and computes, so that computes that create and delete fixes internally, do not mess up the lists selecting which fix to run at what stage. PR #1177
• update github contributing guidelines for recent changes to the manual and development workflow. PR #1181
• apply bugfix for sorted dumps from Jeffrey Frey, PR #1170
• bugfix for msi2lmp tool which stops it from emitting illegal dihedral definitions, e.g. for 3-membered rings. PR #1191
• various small changes, PR #1182, PR #1183, PR #1185, PR #1186, PR #1192, PR #1194

Backward compatibility notice:
The naming conventions for the group name of groups maintained by fix bond/react have changed. Documentation and examples have been updated accordingly.
Pair styles in the USER-SPH package no longer support Pair::single(). The existing functions reported always energy and forces 0, and thus have been removed.

Changes since patch release 10 October 2018

• new compute adf style for computing angular distribution functions (like rdf but over atom triple angles), plus simple example for water showcasing use of both, rdf and adf, PR #1168
• port of styles pair gran/hooke/history, fix freeze, fix gravity, and fix nve/sphere from the GRANULAR package to KOKKOS, PR #988
• updates and bugfixes for USER-INTEL as well as support for use with pair style hybrid, PR #1156 , PR #1157
• multiple minor updates and bugfixes, PR #1155
• improved checks for using USER-INTEL styles with hybrid pair styles, PR #1159
• make USER-PTM package compile on Windows with MinGW64, PR #1160
• try to prevent cmake builds inside the source tree, PR #1136, PR #1166
• avoid failed atom creation due to rounding issues when creating individual atoms in triclinic cells with periodic boundaries and active remap flag, PR #1158, PR #1167
• change -restart flag into -restart2data and add -restart2dump, PR #1162
• workaround for compilation errors of fix momentum/kk with newer GNU compilers for parallel_for() constructs, #PR1169. this addresses the problem raised in issue #1045
• add code to fix halt, so it can be used with minimizations, PR #1164
• refactor KSpace classes, so they have a settings() like all other "force" styles, PR #1165, PR #1174
• add "DEPRECATED" styles for all add-on classes, so there can be a meaningful error message when features are removed from LAMMPS, PR #1148
• more documentation updates and fixes, PR #1152

Backward compatibility notice:
The command line flags -restart and -r are no longer available. They have been replaced by -restart2data and -r2data, respectively.

Changes since patch release 18 September 2018

• new USER-PTM package providing the compute ptm/atom command for performing a polyhedral template matching analysis to characterize local structure. PR #1120
• updates to inter-layer potentials from PR #839. PR #1122
• Fast-Forward Langevin thermostat fix added to USER-MISC. PR #1137
• compute pressure/cylinder added to USER-MISC. PR #1131
• increase visibility of warning for pending removal of REAX and MEAM packages after the next stable release. PR #1128
• updates to the documentation to make documentation more consistent. remove dead undocumented code and remove documentation for non-existing features. fix some typos. PR #1133, PR #1149, Issue #1141
• diverse small changes: PR #1132, PR #1143, PR #1146, PR #1150, PR #1151

Backward compatibility: The change in PR #1143 fixes an issue discussed in #1139 which reverses the meaning of the sign of mu in fix atom/swap. Thus behavior is changed significantly. The old, incorrect behavior can be recovered by reversing the sign of mu.

Significant changes since stable release 22 August 2018

• CMake improvements and bug fixes that didn't make it into the stable release
• New Axilrod-Teller-Muto potential
• Avoid many compiler warnings, especially for unused parameters
• Add support for creating .mobi format e-books of the LAMMPS manual (e.g. for Kindle readers)
• various updates, link corrections, spelling errors in the manual
• bundle a minimal man page (adapted from debian) for packaging

Significant changes since patch release 31 August 2018

• CMake improvements and bug fixes
• add data duplication option to KOKKOS for more efficient threading with few threads
• new MESSAGE package for coupling LAMMPS to codes via a client-server message library over MPI or TCP Sockets
• new kspace style scafacos, which is a wrapper around the ScaFaCoS Coulomb solver library which provides a variety of long-range coulomb solver methods

Significant changes since patch release 5 September 2018

• more CMake improvements and bug fixes
• avoid buffer overflows and segmentation faults through using snprintf() instead of sprintf()
• new computes stress/mop and stress/mop/profile
• memory leak fixes in compute sna*/atom
• documentation improvements and cleanups
• important bugfix in pair style morse/smooth/linear
• performance improvement for fix bond/react with brick communication style
• variable option for compute bond/angle/dihedral local
• new computes chunk/reduce and chunk/spread/atom

Notable new features in this release are:

• 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, coupled to the usual MD motion of atoms. See details here.
• New fix bond/react command to enable simulation of one or more complex heuristic reactions that rearrange molecular topology.
• New USER-BOCS package
• Fixes memory leaks caused when using the GPU package and OpenCL
• 3 new registry dependent interlayer potentials
• dump_modify refresh and delay and maxfiles options
• new reset_ids command
• set velocity option
• Various other small updates and bugfixes

Notable new features in this release are:

• New tutorial for enabling BASH on Windows 10 to build and use LAMMPS in a Linux environment on Windows
• simplified and more flexible python scripts to download and install external libraries. obsoletes and replaces Make.py
• make bundled python scripts compatible with python 2.7 and python 3
• bugfixes and improvements for AIREBO and REBO pair styles
• new fortran wrapper for use with coupling LAMMPS to DFTB+
• new USER-MEAMC package which is a reimplementation of MEAM in C++. now supports hybrid pair styles and provides better performance
• updates to KOKKOS, USER-MANIFOLD, USER-CGDNA, USER-COLVARS, SNAP packages
• USER-OMP support for USER-REAXC
• refactoring and improvements to neb and fix neb.
• new pair style python for writing custom pairwise additive pair styles in python
• many little cleanups, bug fixes and removal of dead or obsolete code