Hello community, here is the log from the commit of package lammps for openSUSE:Factory checked in at 2020-11-13 18:57:59 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/lammps (Old) and /work/SRC/openSUSE:Factory/.lammps.new.24930 (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "lammps" Fri Nov 13 18:57:59 2020 rev:19 rq:846277 version:20201029 Changes: -------- --- /work/SRC/openSUSE:Factory/lammps/lammps.changes 2020-09-25 16:35:25.728097769 +0200 +++ /work/SRC/openSUSE:Factory/.lammps.new.24930/lammps.changes 2020-11-13 18:58:20.730066969 +0100 @@ -1,0 +2,138 @@ +Wed Nov 4 16:11:48 UTC 2020 - Christoph Junghans <jungh...@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". + +------------------------------------------------------------------- Old: ---- 61ce73273b3290083c01e6a2fadfb3db0889b9ba.patch 9cdde97863825e4fdce449920d39b25414b2b0b3.patch lammps-patch_18Sep2020.tar.gz New: ---- lammps-patch_29Oct2020.tar.gz ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ lammps.spec ++++++ --- /var/tmp/diff_new_pack.UUbPDR/_old 2020-11-13 18:58:23.498070006 +0100 +++ /var/tmp/diff_new_pack.UUbPDR/_new 2020-11-13 18:58:23.502070011 +0100 @@ -33,19 +33,15 @@ %endif Name: lammps -Version: 20200918 +Version: 20201029 Release: 0 -%define uversion patch_18Sep2020 +%define uversion patch_29Oct2020 Summary: Molecular Dynamics Simulator License: GPL-2.0-only AND GPL-3.0-or-later Group: Productivity/Scientific/Chemistry URL: https://lammps.sandia.gov Source0: https://github.com/lammps/lammps/archive/%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz Source1: https://github.com/google/googletest/archive/release-1.10.0.tar.gz -# PATCH-FIX-UPSTREAM 9cdde97863825e4fdce449920d39b25414b2b0b3.patch from https://github.com/lammps/lammps/pull/2381 fix a failing test -Patch0: 9cdde97863825e4fdce449920d39b25414b2b0b3.patch -# PATCH-FIX-UPSTREAM 61ce73273b3290083c01e6a2fadfb3db0889b9ba.patch from https://github.com/lammps/lammps/pull/2381 fix another failing test -Patch1: 61ce73273b3290083c01e6a2fadfb3db0889b9ba.patch BuildRequires: %{mpiver} BuildRequires: %{mpiver}-devel BuildRequires: cmake @@ -55,6 +51,7 @@ BuildRequires: gcc-fortran BuildRequires: gsl-devel BuildRequires: kim-api-devel >= 2.1 +BuildRequires: readline-devel # for testing BuildRequires: kim-api-examples BuildRequires: libjpeg-devel @@ -167,8 +164,6 @@ %prep %setup -a 1 -q -n %{name}-%{uversion} -%patch0 -p1 -%patch1 -p1 %build source %{_libdir}/mpi/gcc/%{mpiver}/bin/mpivars.sh @@ -178,6 +173,7 @@ -C ../cmake/presets/nolib.cmake \ -DCMAKE_TUNE_FLAGS='%{?tune_flags}' \ -DBUILD_TOOLS=ON \ + -DBUILD_LAMMPS_SHELL=$(pkg-config readline && echo ON) \ -DBUILD_OMP=ON \ %{?with_kokkos:-DPKG_KOKKOS=ON -DEXTERNAL_KOKKOS=ON} \ -DBUILD_MPI=ON \ @@ -198,6 +194,7 @@ %install %cmake_install +rm -rf %{buildroot}%{_datadir}/{applications,icons}/ %check export LD_LIBRARY_PATH='%{buildroot}%{_libdir}:%{_libdir}/mpi/gcc/%{mpiver}/%{_lib}' @@ -215,7 +212,7 @@ %files %doc README %license LICENSE -%{_bindir}/lmp +%{_bindir}/l{mp,ammps}* %{_mandir}/man1/lmp.1.* %{_bindir}/msi2lmp %{_mandir}/man1/msi2lmp.1.* _______________________________________________ openSUSE Commits mailing list -- commit@lists.opensuse.org To unsubscribe, email commit-le...@lists.opensuse.org List Netiquette: https://en.opensuse.org/openSUSE:Mailing_list_netiquette List Archives: https://lists.opensuse.org/archives/list/commit@lists.opensuse.org
