24 Dec 2020
Details on what is changed by this patch are here and details for all releases are here.
Add temperature-grouped Nose-Hoover thermostat for Drude polarizable models (Zheng Gong, ENS de Lyon) PR #2483
Refactor installation of the LAMMPS python module to follow the Python package conventions more closely (Richard Berger, Temple U), PR #2521
Add multi style neighbor list support for granular particles (Joel Clemmer, SNL and Ishan Srivastava, LBL) PR # 2423
Add support for logical operators with constraints for fix bond/react (Jake Gissinger, NASA) PR #2504
Add a "pair/only" keyword to the package command (or command line flag) for the KOKKOS and GPU package to conveniently allow for more efficient use of accelerators in certain cases (Stan Moore, SNL and Axel Kohlmeyer, Temple U) PR #2533
Add support for KIM-API v2.2.1 and additional unittests for KIM package and tools (Yaser Afshar, Ryan Elliot, UMN) PR #2518 & PR #2522
Add support for Plumed v2.7.0 (Axel Kohlmeyer, Temple U) PR #2542
30 Nov 2020
Details on what is changed by this patch are here and details for all releases are here.
Added an electronic stopping fix electron/stopping/fit to USER-MISC, James Stewart (SNL), Remi Dingreville (SNL), PR #2391
Added bond_style gaussian and angle_style gaussian, E. Voyiatzis (Royal DSM), PR #2440
Added Kokkos support for fix shake and forward comm on GPUs for fixes, Stan Moore (SNL), PR #2441
Added pair_style spin/exchange/biquadratic, Julien Tranchida (SNL), PR #2410
Added molecule keyword to fix bond/react to optionally force reaction to be inter- or intramolecular, Jacob Gissinger (NASA), PR #2467
29 Oct 2020
This is a stable release.
Details on what has changed in this release (compared to the previous stable release) are here and details for all releases are here.
22 Oct 2020
This patch release is a new candidate for becoming a stable release. if no further changes are needed, it will become the next stable release.
Details on what is changed by this patch are here and details for all releases are here.
Further refactoring of the programmer guide and small clean-ups and corrections for the manual (Steve Plimption, SNL and Richard Berger & Axel Kohlmeyer, Temple U) PR #2418, PR #2425, PR #2429, PR #2433, PR #2437, PR #2439
A SWIG interface file to build script language wrappers for many languages via the C library interface (Axel Kohlmeyer, Temple U) PR # 2434, PR #2438
Bugfix to pair styles dpd/tstat/gpu and dpd/gpu so they can be used together with a hybrid pair style (Trung Nguyen, Northwestern U) PR #2402
9 Oct 2020
Details on what is changed by this patch are here and details for all releases are here.
New pair style for charge-dipole damping with Tang-Toennies function in the USER-DRUDE package (Kateryna Goloviznina, Zheng Gong, Agilio Padua, ENS de Lyon) PR #2389
Significant reorganization of parts of the manual related to using LAMMPS with Python and Python with LAMMPS; expansions, corrections, and revisions to the progammer guide section of the manual; addition of a Bibliography section that contains references from the entire manual in a single page (Steve Plimpton, SNL, and Axel Kohlmeyer & Richard Berger, Temple U) PR #2398, PR #2412, PR #2413
New LAMMPS Shell tool (Axel Kohlmeyer, Temple U) PR #2408
Update to Fortran interface in examplse/COUPLE/fortran2 (Karl Hammond, U Missouri) PR #2403
18 Sep 2020
Details on what is changed by this patch are here and details for all releases are here.
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 #1472
Update of the Kokkos library to version 3.2 (Stan Moore, SNL and the Kokkos developers), PR #2311
Updates to KOKKOS package to improve usability with the HIP backend for AMD GPUs (Nick Curtis) PR #2371
Update of the USER-COLVARS package to version 2020-09-17 (Giacomo Fiorin, NIH and other Colvars developers) PR #2356, PR #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 #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 #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 #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 #2354
Bugfixes for the GPU package and related CMake/make files (Vsevolod Nikolskiy, HSE University Moscow and Trung Nguyen, Northwestern U), PR #2307, PR #2313, PR #2322, PR #2326
Bugfix for Langevin thermostatting inside of multiple fix rigid variants (Trung Nguyen, Northwestern U) PR #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 #2310, PR #2318, PR #2320, PR #2357, PR #2359, PR #2362
Inclusion of the Developer Guide in the manual, update and corrections to the CMake support (Axel Kohlmeyer and Richard Berger, Temple U) PR #2309, PR #2312, PR #2327
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 #2325
Add RMSD based constraint to fix bond/react (Jake Gissinger, U Collorado, and Andrew Jewett, Scripps, and Yuya Kurebayashi, Tohoku U) PR #2314
Refactor of USER-BOCS code to fix memory leaks and memory access issues (E. Anne Gunn, Sheridan College) PR #2274
Implementation of force history for Mindlin variants of the granular pair style (Jibril B. Coulibaly, Northwestern U), PR #2196
BACKWARD COMPATIBILITY:
The default behavior of fix bond/react about how charges are updated is changed and the related keyword is renamed.
The LAMMPS C library interface has some modifications that are supposed to be backward compatible. The use of a void ** argument to lammps_open() and similar functions is deprecated and the void * return value should be used instead. Also it implements some symbolic constants that should replace the explicit numbers from previous revisions of the API (the values are unchanged).
The LAMMPS python module follows the changes of the C library interface. Data types and dimensions for "extract" functions are queried from the LAMMPS library and automatically applied, but the old style methods for setting the data types explicitly should still work for the time being.
When using CMake and compiling with the KOKKOS package enabled, the CMakeCache.txt file needs to be removed due to deprecation of variables in the updated Kokkos library CMake scripts
24 Aug 2020
Details on what is changed by this patch are here and details for all releases are here.
New bond_style special providing an alternate mechanism to what the "special_bonds" command does. With this one can also handle 1-5, 1-6 and beyond exclusions or scaling factors. (David Nicholson, MIT) PR #1865
New fix momentum/chunk to allow per-chunk removal of center of _ma_ss and/or angular momentum (Jiang Xiao, Hong Kong Polytechnic U) PR #2295
Update tools/phonon with current release from its github repo (LTi Kong, Shanghai Jiao Tong U) PR #2258
Updates and bugfixes to the tiled communication style to make it work with triclinic simulation boxes, multi-cutoff communication, and the PPPM KSpace styles (Adrian Diaz, U Florida and Steve Plimpton, SNL) PR #1296, PR #1426, PR #2259, PR #2280
Performance optimizations for the KOKKOS version of SNAP (Evan Weinberg, NVIDIA) PR #2286
Update of KOKKOS package to support the HIP Kokkos backend for AMD GPUs (Stan Moore, SNL) PR #2275
Additional unit test input decks for pair and kspace styles and fixes for bugs detected by the tests (Abhishek Shandilya, RPI and Axel Kohlmeyer, Temple U) PR #2265, PR #2267, PR #2270, PR #2271, PR #2273, PR #2282, PR #2283, PR #2297
New unit test tools for lattice and region commands as well as fixes and a first collection of test inputs for the latter (Axel Kohlmeyer, Temple U) PR #2284, PR #2287
Refactor value parsing in various parts of LAMMPS and update binary dump styles and binary2atom to be consistent with current text mode atom and custom dump styles. Unittests for dump related commands (Richard Berger, Temple U) PR #2136
Refactor file parsing in fix ttm and fix ttm/mod (Axel Kohlmeyer, Temple U) PR #2264
21 Jul 2020
Details on what is changed by this patch are here and details for all releases are here.
New compute mliap command for MLIAP package (Aidan Thompson, SNL) PR #2211, PR #2228
New fix bond/create/angle command for the MC package that restricts which bonds are created by the angle formed (Oliver Henrich, Strathclyde U), PR #2206
New command reset_mol_ids that will reassign molecule IDs based on topology data. This can be applied to the entire system or a subset. (Steve Plimpton SNL, Jake Gissinger U Colorado, Axel Kohlmeyer Temple U) PR #2218
Bugfixes and cleanups for several manybody styles in the GPU package which were giving inconsistent results for potential files with multiple elements (Trung Nguyen, Northwestern U), PR #2216
New fix widom command to model Widom insertions based on fix gcmc for MC package (Evangelos Voyiatzis, Royal DSM) PR #2230
Add feature to compute chunk/atom to return the number of chunks in scalar context (Axel Kohlmeyer, Temple U) PR #2212
Add support for writing complete data files for atom styles ellipsoid, line, tri, and body (Steve Plimpton, SNL and Axel Kohlmeyer, Temple U PR #2219
Add more unit tests and test inputs for commands, atom styles, pair styles, and kspace styles and change the reference output generator code to output forces sorted by atom ID (Axel Kohlmeyer, Temple U) PR #2205, PR #2214, PR #2234
Add pair_style hybrid support for the KOKKOS version of the ReaxFF implementation (Stan Moore, SNL) PR #2231, PR #2236
Some refactoring in the KIM package to follow coding guidelines more closely and take advantage of C++11 and utility functions in LAMMPS (Yaser Afshar, UMN and Axel Kohlmeyer, Temple U) PR #2238
Documentation refactoring that splits overloaded pages into multiple pages (Richard Berger, Temple U) PR #2204
BACKWARD COMPATIBILITY:
30 Jun 2020
Details on what is changed by this patch are here and details for all releases are here.
New MLIAP package providing a general framework for adding machine-learning based interatomic potentials to LAMMPS with SNAP as reference implementation (Aidan Thompson, SNL) PR #2174
Add option for chemical specificity to SNAP potentials (Aidan Thompson, SNL and Charles Sievers, UC Davis) PR #1971, PR #2168, GPU optimization for SNAP support in KOKKOS (Evan Weinberg, NVIDIA) PR #2172
Bugfix for computing virial with GPU accelerated TIP4P when energy is not tallied (Vsevolod Nikolskiy, HSE University Moscow) PR #2187
Update build system for the GPU package to be compatible with AMD ROCm 3.5 (Vsevolod Nikolskiy, HSE University Moscow) PR #2167
Updates to the dynamical matrix examples and scripts (Charles Sievers, UC Davis) PR #2179
Implement a feature to transparently convert potential parameters for selected manybody and tabulated potentials from metal to real units or vice versa, if the potential file has a UNITS: tag. This extends the functionality of "PR #2159 (Axel Kohlmeyer, Temple U) PR #2183, PR #2198
15 Jun 2020
Details on what is changed by this patch are here and details for all releases are here.
Bugfixes for read_data and read_restart that were introduced during the recent refactoring of the AtomVec class. (Axel Kohlmeyer, Temple U) PR #2132
New package USER-MESONT that adds the tubular potential model (TPM). This consist of a Fortran library, a pair_style and compute, and tools for generating force field files. Pair style mesocnt, which implements the same model in C++-only has been moved from USER-MISC to this package. (Maxim V. Shugaev & Leonid V. Zhigilei, University of Virginia, Alexey N. Volkov, University of Alabama) PR #1873
New fix orient/eco command to add an "energy conserving orientation" force, which is a superset of what fix orient/fcc and fix orient/bcc do. (Adrian Schratt and Volker Mohles, Ruhr-Uni Bochum)) PR #2126
Update to Nose-Hoover barostats to allow setting a barostat temperature if there is no temperature compute already included (Joel Clemmer, Ishan Srivastava, SNL) PR #2137
Document access to per-atom contact information for fix wall/gran and fix wall/gran/region and fix an issue with not deleting "expired" contacts (Richard Berger, Temple U) PR #2121
Remove extra large (potential) files from the distribution and instead download them on demand from downloads.lammps.org when the corresponding package is installed/configured. Apply to pair style mesocnt as first case (Axel Kohlmeyer, Temple U) PR #2139
Add a sort option to the reset_ids command to obtain consistent atom IDs in parallel regardless of the number of MPI ranks (Steve Plimpton, SNL) PR #2142
2 Jun 2020
Details on what is changed by this patch are here and details for all releases are here.
Support for building neighbor lists on the GPU with triclinic boxes in the GPU package (Trung Nguyen, Northwestern U) PR #2073
Major refactoring of AtomVec classes in order to simplify adding such classes in the future. (Steve Plimpton, Stan Moore, SNL) PR #1788 , PR #2080, PR #2092
Add new thread-safe and simpler to use tokenizer and word counter classes. Apply to file readers for manybody potentials and several other places. Richard Berger (Temple U) PR #2113
Integrate fmt to generate printf() style formatted C++ strings and thus make generating those less complex and safer. Also add utils::logmesg() convenience function to send string to both, screen and logfile, with one call. Axel Kohlmeyer (Temple U), PR #2103
Add the first step of a comprehensive integrated unittest library with support for testing a selection of pair, bond, and angle styles under various conditions and with multiple uses. (Axel Kohlmeyer and Richard Berger, Temple U) PR #2098 , PR #2100, PR #2101, PR #2108 , PR #2114, PR #2119
Add support for molecule fragments to fix bond/react (Jake Gissinger, CU Bolder), PR #2106
Update of Kokkos library to version 3.1.1 (Christoph Junghans, LANL and the Kokkos developers) PR #2070
Update default version of LATTE to 1.2.2, as used by the fix latte command. (Christoph Junghans, LANL) PR #2069
BACKWARD COMPATIBILITY:
The refactoring of the AtomVec classes may break external packages that provide their own AtomVec classes if they contain styles that depend on the name of per-atom properties that have been renamed. All AtomVec derived classes bundled within LAMMPS have been updated.
The refactored reading and parsing of potential files will now be reporting an error on Fortran-style double precision floating-point numbers with a "d" exponent instead of silently ignoring the "d" and the exponent. Potential files bundled with LAMMPS have been corrected (their exponent was "d0", so it does - by chance - not affect any results).
The (unsupported) previous library of simple run tests for LAMMPS has been replaced by a more systematic and comprehensive unit test library which will be significantly expanded over time.
5 May 2020
Details on what is changed by this patch are here and details for all releases are here.
Update of the bundled Kokkos library to version 3.1 (Stan Moore and the Kokkos developers, SNL) PR #2004, PR #2054
New Kokkos styles compute orientorder/atom and coord/atom and some related bugfixes/improvements (Stan Moore, SNL) PR #1895, PR #1902, PR #1906, PR #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) PR #2019
Update of the polymorphic pair style with bug fixes and a new feature (Xiaoweng Zhou, SNL) PR #2000
Update to fix bond/react to allow using equal style variables as a probability input (Wolfgang Verestek, U Stuttgart) PR #2013
15 Apr 2020
Details on what is changed by this patch are here and details for all releases are here.
New HIP backend to the GPU package enabling use of AMD GPUs natively through the ROCm toolkit (Evgeny Kuznetsov, Vladimir Stegailov, Vsevolod Nikolskiy, National Research University Higher School of Economics, Russia) PR #1863
Update of included Kokkos library to version 3.0 (Stan Moore and the Kokkos developers, SNL) PR #1870, PR #1968, PR #1969, PR #1974, PR #1986
More optimizations to the KOKKOS version of the SNAP code (Evan Weinberg, Nvidia and Stan Moore SNL) PR #1958
Bugfixes and improvements for the SPIN package and computing of the norm in minimizers, also documentation corrections for the latter (Julien Tranchida, SNL) PR #1967
Major refactoring of CMake support to take advantage of features of newer CMake versions now that we require at least version 3.10 (Christoph Junghans, LANL) PR #1956 , PR #1983, PR #1995, PR #1996
Simplification of the process to build LAMMPS. Always build a library and link the executable to the library. That reduces the choices to "static" and "shared" with "static" as default (like before). Add tutorials for creating stack traces with gdb or valgrind and for using CMake (Axel Kohlmeyer, Temple U) PR #1981
Improved error messages and related documentation for USER-MEAMC (Sebastian Huetter, OvGuericke U) PR #1965
Extensions to fix restrain to allow for a growing or shrinking bond restraint, and a new lower bound only bond restraint with the same option (David Castillo and Marco Di Stefano, Structural Genomics Group, CNAG-CRG) PR #1957
New kim_property command in the KIM package (Yaser Afshar, Ellad Tadmor, Daniel S. Karls, Ryan Elliott , UMN) PR #1946
Internal KIM command for matching symbolic to numeric atom types (Ron Miller, Carleton U and Ryan S. Elliott, UMN) PR #1999
Use preprocessor macros to enable compatibility of OpenMP directives with otherwise incompatible OpenMP 3.x and OpenMP 4.x and later const variable sharing semantics (Michael Lamparski) PR #1651
New functions in Info class and library interface to query installed styles (Richard Berger, Temple U) PR #1966
Added extract methods to several bond styles for use with fix adapt (Evangelos Voyiatzis, NovaMechanics Ltd) PR #1973
Refactored and generalized the way how LAMMPS detects how multiple fixes change box data and whether there are conflicts. (Axel Kohlmeyer, Temple U) PR #1874
Core-shell version of pair style lj/class2/coul/long (Evangelos Voyiatzis, NovaMechanics Ltd) PR #1978
Added support for apply scale in fix adapt to diameter and charge, diameter/disc option for mass changes consistent with 2d systems (Jibril B. Coulibaly, Northwestern U) PR #1937
19 Mar 2020
Details on what is changed by this patch are here and details for all releases are here.
Update USER-COLVARS package to version 2020-02-27 (Giacomo Fiorin, Temple U) PR #1909
Move fix bond/react into its own package, USER-REACTION (Jake Gissinger CU Boulder) PR #1822
Update the molecule command to add support for setting molecule IDs and grouping atoms into fragments (Jake Gissinger CU Boulder) PR #1913
Optimizations for the KOKKOS version of SNAP (Evan Weinberg, NVIDIA) PR #1922
New pair styles with smeared coulomb charge interactions (coul/slater) (Evangelos Voyiatzis,Royal DSM) PR #1883
New fix numdiff command to compute derivatives of per-atom data numerically from finite differences (Charles Sievers, UC Davis) PR #1891
Require C++11 and CMake 3.10, simplify some CMake settings and remove checks for pre-C++11 compilers (Axel Kohlmeyer and Giacomo Fiorin, Temple U) PR #1915, PR #1930
Changes to the binary restart file format, so that incomplete restart files can be detected. Also an option to fix halt to monitor file systems for available free space (Axel Kohlmeyer, Temple U) PR #1862
Rename package USER-MESO to USER-MESODPD (Axel Kohlmeyer, Temple U) PR #1924
Major documentation cleanup that removes artifacts from txt2rst processing, updates many external URLs, improves syntax highlighting settings, and uses more consistent typesetting for examples and throughout the text. USER-ATC documentation is now in rst format, too. (Axel Kohlmeyer and Richard Berger, Temple U) PR #1926, and many others
3 Mar 2020
This is a stable release.
Details on what has changed in this release (compared to the previous stable release) are here and details for all releases are here.
This includes small changes to the previous patch to create a new stable release.
27 Feb 2020
This patch release is a new candidate for becoming a stable release. if no further changes are needed, it will become the next stable release.
Details on what is changed by this patch are here and details for all releases are here.
Further refactoring of the manual with significant corrections and updates to the introductory, build, and package sections. Also, all remaining mathematical expressions typeset in LaTeX and included as pictures are now included as embedded math and will be rendered as needed during the creation of the documentation in either HTML or PDF or ePUB format. The embedded math in the HTML pages can now be viewed without internet access. Fixes to the embedded math to avoid errors with ePUB format output. Various updates and fixes to build procedures for USER-QMMM. (Axel Kohlmeyer and Richard Berger, Temple U) PR #1888 and PR #1903
Updates to QM/MM compilation with Quantum Espresso version 6.3 and higher (Mariella Ippolito, CINECA) PR #1886
Remove conditional C++11 check for stable release. will become an unconditional check after the release. (Axel Kohlmeyer, Temple U) PR #1885
New example in the COUPLE folder for dynamically loading LAMMPS as a plugin into a C code (Axel Kohlmeyer, Temple U) PR #1900
18 Feb 2020
This patch release is a candidate for becoming a stable release. if no further changes are needed, it will become the next stable release.
Details on what is changed by this patch are here and details for all releases are here.
GPU kernel optimizations for pair style lj/cut/tip4p/long/gpu (Vsevolod Nikolskiy, HSE Univ. Moscow) PR #1876
Update of USER-PLUMED to support Plumed 2.6 (Axel Kohlmeyer, Temple U) PR #1879
Further refactoring of the manual by converting external math expressions to be embedded math in .rst files (Axel Kohlmeyer and Richard Berger, Temple U) PR #1869
4 Feb 2020
Details on what is changed by this patch are here and details for all releases are here.
Improved version of the FIRE minimizer option with better convergence and more options to adapt its behavior (Julien Guénolé, RWTH Aachen and Erik Bitzek, FAU Erlangen-Nuernberg) PR #1052
Update Colvars library to version 2020-01-27 (Giacomo Fiorin and multiple Contributors to the Colvars project) PR #1859
New SNAP potential parameter files for single element systems containing Cu, Ge, Li, Mo, Ni, or Si (Yunxing Zuo, UCSD) PR #1866
Support threaded FFTs with MKL and refactoring of FFT support in KOKKOS (Axel Kohlmeyer, Temple U and Stan Moore, SNL) PR #1858
Add support to run NWChem along with LAMMPS in client/server mode (Jeff Boschen, Iowa State) PR #1703
Remove all legacy documentation sources. From now on writing reStructuredText is the only option. The txt2rst tool remains available, though. (Axel Kohlmeyer, Temple U), PR #1855
Cleanup of the ReStructuredText source for the manual, convert more .tex file to embedded math, and corrections for issues due to inconsistencies in the conversion from the original txt2html markup or due to undetected errors in the original txt2html sources. (Axel Kohlmeyer, Temple U), PR #1861, PR #1864, PR #1867
24 Jan 2020
Details on what is changed by this patch are here and details for all releases are here.
New pair style mesocnt for mesoscopic modeling of (carbon) nanotubes (Philipp Kloza, U Cambridge), PR #1841
New fix npt/cauchy for improved handling of variable cells with large deformation (Ronald Miller, Carlton U, Fabio Pavia, and Subrahmanyam Pattamatta, UMN) PR #1096
New fix propel/self for self-propelling particles (Stefan Paquay, Brandeis U) PR #1847
New fix wall/reflect/stochastic for multiple variants of stochastic reflecting walls (Quy-Dong To, Université Paris Est Marne la Vallée), PR #1691 , PR #1838
Added support for threaded FFTW3 in all versions of pppm and support for using cuFFT or KISSFFT on the GPU with KOKKOS when CUDA is enabled (Stan Moore (SNL), Sam Mish (U.C. Davis)), PR #1520
New orient option to fix deposit (Tongtong Shen), PR #1685
New quit option to message command for client/server coupling with the MESSAGE package (Steve Plimption, SNL), PR #1835
New examples for using rerun and read_dump (Steve Plimpton, SNL) PR #1829
New options ratio and subset for create_atoms plus type/ratio and type/subset for set to populate an exact ratio or exact number of lattice points of atoms when creating atoms or change the atom type with set. This also includes a significant performance improvement when creating a very large number of atoms with create_atoms (Jake Gissinger, UC Boulder and Steve Plimpton, SNL), PR #603
Add support for read_dump and rerun to USER-ADIOS package (Norbert Podhorszki, ORNL) PR #1820
Updated ILP potential files and new files for bulk systems, improve energy conservation of ILP pair styles with dangling bonds (Wengen Ouyang, Tel Aviv U) PR #1843
9 Jan 2020
Details on what is changed by this patch are here and details for all releases are here.
Highlights include:
Expose LAMMPS neighbor lists to the library interface and to the Python wrapper (Richard Berger, Temple U) PR #1674
Addition of oxRNA2 model for RNA to the USER-CGDNA package (Oliver Henrich, Strathclyde U) PR #1772 , PR #1804 , PR #1812
New compute snap command to support training SNAP package potentials (Aidan Thompson, SNL) PR #1779 , PR #1796
New pair style lj/cut/tip4p/long/gpu for the GPU package (Vsevolod Nikolskiy, Vladimir Stegailov, Higher School of Economics, Moscow) PR #1776
Build the documentation directly from .rst files. Various updates to the process and integration of formula as direct rendered graphics via MathJAX (Richard Berger, Temple U) PR #1786