Hello community, here is the log from the commit of package lammps for openSUSE:Factory checked in at 2020-03-16 10:18:43 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/lammps (Old) and /work/SRC/openSUSE:Factory/.lammps.new.3160 (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "lammps" Mon Mar 16 10:18:43 2020 rev:15 rq:785064 version:20200303 Changes: -------- --- /work/SRC/openSUSE:Factory/lammps/lammps.changes 2019-11-03 12:14:50.416800841 +0100 +++ /work/SRC/openSUSE:Factory/.lammps.new.3160/lammps.changes 2020-03-16 10:19:33.379617003 +0100 @@ -1,0 +2,47 @@ +Wed Mar 4 21:56:52 UTC 2020 - Christoph Junghans <[email protected]> + +- 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 + +------------------------------------------------------------------- Old: ---- lammps-stable_7Aug2019.tar.gz lammps-testing-d0394a77fa2b4b2d545a73ea092cf6de7616aac8.tar.gz New: ---- _constraints lammps-stable_3Mar2020.tar.gz lammps-testing-stable_3Mar2020.tar.gz ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ lammps.spec ++++++ --- /var/tmp/diff_new_pack.jWk0Pg/_old 2020-03-16 10:19:41.763620418 +0100 +++ /var/tmp/diff_new_pack.jWk0Pg/_new 2020-03-16 10:19:41.803620434 +0100 @@ -1,7 +1,7 @@ # # spec file for package lammps # -# Copyright (c) 2013 SUSE LINUX Products GmbH, Nuernberg, Germany. +# Copyright (c) 2020 SUSE LLC # Copyright (c) 2017-2019 Christoph Junghans # # All modifications and additions to the file contributed by third parties @@ -13,9 +13,10 @@ # license that conforms to the Open Source Definition (Version 1.9) # published by the Open Source Initiative. -# Please submit bugfixes or comments via http://bugs.opensuse.org/ +# Please submit bugfixes or comments via https://bugs.opensuse.org/ # + # Build with OpenMPI %if 0%{?sle_version} == 0 %define mpiver openmpi2 @@ -32,36 +33,34 @@ %endif Name: lammps -Version: 20180807 -%define uversion stable_7Aug2019 +Version: 20200303 Release: 0 +%define uversion stable_3Mar2020 Summary: Molecular Dynamics Simulator -License: GPL-2.0 and GPL-3.0+ +License: GPL-2.0-only AND GPL-3.0-or-later Group: Productivity/Scientific/Chemistry -Url: http://lammps.sandia.gov +URL: https://lammps.sandia.gov Source0: https://github.com/lammps/lammps/archive/%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz -%define tversion d0394a77fa2b4b2d545a73ea092cf6de7616aac8 -Source1: https://github.com/lammps/lammps-testing/archive/%{tversion}.tar.gz#/%{name}-testing-%{tversion}.tar.gz +Source1: https://github.com/lammps/lammps-testing/archive/%{uversion}.tar.gz#/%{name}-testing-%{uversion}.tar.gz +BuildRequires: %{mpiver} +BuildRequires: %{mpiver}-devel +BuildRequires: cmake +BuildRequires: fftw3-devel BuildRequires: fftw3-devel BuildRequires: gcc-c++ BuildRequires: gcc-fortran -BuildRequires: libpng-devel +BuildRequires: gsl-devel +BuildRequires: kim-api-devel >= 2.1 BuildRequires: libjpeg-devel -BuildRequires: %{mpiver} -BuildRequires: %{mpiver}-devel +BuildRequires: libpng-devel +BuildRequires: ocl-icd-devel +BuildRequires: opencl-headers BuildRequires: python-devel -BuildRequires: fftw3-devel BuildRequires: voro++-devel BuildRequires: zlib-devel -BuildRequires: gsl-devel -BuildRequires: kim-api-devel >= 2.1 -BuildRequires: cmake -BuildRequires: opencl-headers -BuildRequires: ocl-icd-devel Requires: %{name}-data BuildRoot: %{_tmppath}/%{name}-%{version}-build - %description LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. @@ -97,8 +96,8 @@ %package devel Summary: Development headers and libraries for LAMMPS Group: Development/Libraries/C and C++ -Requires: liblammps0 = %{version} Requires: %{name} = %{version} +Requires: liblammps0 = %{version} %description devel LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale @@ -194,6 +193,7 @@ %{_bindir}/msi2lmp %{_mandir}/man1/msi2lmp.1.* %{_bindir}/binary2txt +%{_bindir}/chain.x %files -n liblammps0 %defattr(-,root,root,-) ++++++ _constraints ++++++ <?xml version="1.0"?> <constraints> <hardware> <disk> <size unit="G">6</size> </disk> </hardware> </constraints>
