- 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]