Script 'mail_helper' called by obssrc Hello community, here is the log from the commit of package votca-csg for openSUSE:Factory checked in at 2021-12-09 19:45:39 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/votca-csg (Old) and /work/SRC/openSUSE:Factory/.votca-csg.new.2520 (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "votca-csg" Thu Dec 9 19:45:39 2021 rev:26 rq:937373 version:2022~rc1 Changes: -------- --- /work/SRC/openSUSE:Factory/votca-csg/votca-csg.changes 2021-09-20 23:36:23.487413613 +0200 +++ /work/SRC/openSUSE:Factory/.votca-csg.new.2520/votca-csg.changes 2021-12-09 19:46:16.137152308 +0100 @@ -1,0 +2,198 @@ +Fri Dec 3 05:50:19 UTC 2021 - Christoph Junghans <jungh...@votca.org> + +- Update to 2022~rc1 + - create script to convert help to rst ([gh#votca/tools#312], + [gh#votca/tools#328]) + - add rst pages to doc ([gh#votca/tools#330], + [gh#votca/tools#332]) + - remove tex and man output from app class + ([gh#votca/tools#329]) + - fix example rst section ([gh#votca/tools#327], + [gh#votca/tools#339]) + - remove author and copyright from rst ([gh#votca/tools#331]) + - fix rst warnings ([gh#votca/tools#334], [gh#votca/tools#346], + [gh#votca/tools#348]) + - export PYTHONPATH in VOTCARC ([gh#votca/tools#340]) + - drop csh support in VOTCARC ([gh#votca/tools#342]) + - add missing cmath include ([gh#votca/tools#351]) + - removed eigenvalue algorithm, now done by eigen + ([gh#votca/tools#352]) + - Added N-DimVector ([gh#votca/tools#360]) + - properties can be removed and string conversion much improved + ([gh#votca/tools#365]) + - adapted tokenizer api ([gh#votca/tools#367]) + - improve mkl linkage and threading backend selection + ([gh#votca/tools#371], [gh#votca/tools#383]) + - removed tex option ([gh#votca/tools#372]) + - made membervariable format consistent ([gh#votca/tools#373]) + - added AddTree to property ([gh#votca/tools#374]) + - added optionshandler ([gh#votca/tools#375]) + - made bool conversion more restrictive ([gh#votca/tools#366]) + - made factory more general ([gh#votca/tools#377]) + - generate manpage & rst using votca_help2man + ([gh#votca/csg#637], [gh#votca/csg#638], [gh#votca/csg#640], + [gh#votca/csg#641]) + - format csg_orientcorr help for rst conversion + ([gh#votca/csg#648]) + - update help of functions_common for rst ([gh#votca/csg#650]) + - switched topology map to using unique_ptr ([gh#votca/csg#651]) + - switch to using unique_ptr for cgmoleculedef + ([gh#votca/csg#652]) + - switch boundary conditions to unique_ptr ([gh#votca/csg#654]) + - switch NBList to unique_ptr ([gh#votca/csg#659]) + - switch csgapplication worker to unique_ptr + ([gh#votca/csg#660]) + - remove use of new with splines in csg_fmatch + ([gh#votca/csg#662]) + - update boost test floating point comparison header + ([gh#votca/csg#663]) + - switch mutex to unique_ptr ([gh#votca/csg#664]) + - standardize header formatting ([gh#votca/csg#661]) + - clean up memory management in partial_rdf ([gh#votca/csg#665]) + - deleted unused makefile ([gh#votca/csg#666]) + - memory management of molecules fixed ([gh#votca/csg#657]) + - switched memory management of residues using boost_deque + ([gh#votca/csg#655]) + - store beads directly in boost deque ([gh#votca/csg#656]) + - switched molecule stable_vector to boost deque + ([gh#votca/csg#667]) + - convert maps to unique_ptrs ([gh#votca/csg#653]) + - add iterative integral equation (iie) method + ([gh#votca/csg#675]) + - fix issues with IHNC (newton-mod) Integral equation method + ([gh#votca/csg#683], [gh#votca/csg#700]) + - fix links in documentation ([gh#votca/csg#686], + [gh#votca/csg#687], [gh#votca/csg#688]) + - use ndim vector instead of std::vector ([gh#votca/csg#689]) + - adapted tokenizer api ([gh#votca/csg#693]) + - made membervariable format consistent ([gh#votca/csg#694]) + - add ability to run ibi as a postupd method + ([gh#votca/csg#696]) + - removed unused functions ([gh#votca/csg#702]) + - reworked lammps molecule naming ([gh#votca/csg#703]) + - Updated doxygen intro ([gh#votca/csg#712]) + - Updated coordinate precision ([gh#votca/xtp#638]) + - Refactored energy corrections in RPA outside QPs + ([gh#votca/xtp#577]) + - Made SetupCptTable static ([gh#votca/xtp#650]) + - using libecpint for pseudo potentials ([gh#votca/xtp#588]) + - implement fchk writer ([gh#votca/xtp#649]) + - Fixing BSE triplet storage ([gh#votca/xtp#653]) + ([gh#votca/xtp#654]) + - added transpose to CudaMatrix ([gh#votca/xtp#657]) + - generate manpage using votca_help2man ([gh#votca/xtp#655], + [gh#votca/xtp#659]) + - Fix script rst generation ([gh#votca/xtp#656]) + - Clean scripts ([gh#votca/xtp#668]) + - Read MO coefficients computed with orca from the molden file + instead of the .gbw binary ([gh#votca/xtp#589]) + - fix lxml detection in cmake ([gh#votca/xtp#670]) + - extend fchk writer with option to print single KS state + densities and densities relative to the ground state + ([gh#votca/xtp#662]) + - added a more general constructor to cudamatrix + ([gh#votca/xtp#671]) + - removed lapack routine for solving BSE and added GPU support + ([gh#votca/xtp#672]) + - changed return value from reference to a copy + ([gh#votca/xtp#676]) + - add CodeQL static analysis to GitHub Actions + ([gh#votca/xtp#677]) + - redo openmp_cuda api, correct davidson for non symmetric + problems. ([gh#votca/xtp#684]) + - changed molecule in csg topology container to actual object + instead of pointer ([gh#votca/xtp#683]) + - remove codecov comments from inside code at PR + ([gh#votca/xtp#686]) + - count the number of available CPUs for autogen_mapping script + ([gh#votca/xtp#688]) + - added a checkpoint reader to jobtopology class + ([gh#votca/xtp#691]) + - fixed issue with molden file path and orca executable path + ([gh#votca/xtp#692]) + - Fixed bug in mapping ([gh#votca/xtp#690]) + - added support for external fields in DFT ([gh#votca/xtp#698]) + - allocate threecenter matrices in parallel ([gh#votca/xtp#701]) + - use NDimVector instead of std::vector in vxcgrid. + ([gh#votca/xtp#703]) + - Fixing the tutorial ([gh#votca/xtp#705]) + - adapted tokenizer api ([gh#votca/xtp#707]) + - move OpenMP detection to tools ([gh#votca/xtp#709]) + - refactored applications ([gh#votca/xtp#710]) + - add command line option for number of gpus + ([gh#votca/xtp#711]) + - reworked iqm statefile reading ([gh#votca/xtp#712]) + - made membervariable format consistent ([gh#votca/xtp#713]) + - updated benchmark ([gh#votca/xtp#714]) + - reworked commandline options ([gh#votca/xtp#715]) + - renamed cmd line arguments in xtp_parallel + ([gh#votca/xtp#718]) + - added incremental Fock matrix building ([gh#votca/xtp#716]) + - disable codeql check in GitHub Actions ([gh#votca/xtp#720]) + - replace std::vector by Eigen::Array<bool,..> + ([gh#votca/xtp#719]) + - overhaul complete option handling ([gh#votca/xtp#704]) + - Fixed exciton options checking ([gh#votca/xtp#726]) + - added basis gpu runner and test to suite ([gh#votca/xtp#725]) + - turned sigma choice into a factory ([gh#votca/xtp#731]) + - use middleRows-Cols and refactor numerical integration + ([gh#votca/xtp#732]) + - increase performance of numerical integration + ([gh#votca/xtp#733]) + - upgrade xtp to cxx17 ([gh#votca/xtp#737], #880) + - Remove unused variables ([gh#votca/xtp#742]) + - fix issue with writing strings to hdf5 files + ([gh#votca/xtp#743]) + - Merge submodules in monorepo ([gh#votca/votca#763], + [gh#votca/votca#768], [gh#votca/votca#816], + [gh#votca/votca#822], [gh#votca/votca#849]) + - xtp: Fix HDF5 issue on FreeBSD ([gh#votca/votca#760], + [gh#votca/votca#848]) + - update documentation ([gh#votca/votca#852], + [gh#votca/votca#877]) + - add vscode to gitignore ([gh#votca/votca#853]) + - re-enable GPU build ([gh#votca/votca#854]) + - disable test_random test on valgrind ([gh#votca/votca#855]) + - introduce global changelog ([gh#votca/votca#858]) + - clean up github actions and merge votca/actions + ([gh#votca/votca#859], [gh#votca/votca#867], + [gh#votca/votca#874], [gh#votca/votca#878], + [gh#votca/votca#883], [gh#votca/votca#894]) + - fix warning on intel compiler ([gh#votca/votca#861]) + - added gpu benchmark for xtp ([gh#votca/votca#857]) + - Remove submodules from doc and actions ([gh#votca/votca#865]) + - updated libint to 2.7 ([gh#votca/votca#864]) + - added xtp_modify_jobfile to extract jobs from large jobfile + ([gh#votca/votca#840]) + - rename auxiliary basissets to aux-<basisset_name> + ([gh#votca/votca#871]) + - added documentation about architecture to votca and votca-xtp + ([gh#votca/votca#869]) + - check for gmx-2019 in csg-tutorials ([gh#votca/votca#875]) + - added the full basissets to the orb checkpoint file + ([gh#votca/votca#863]) + - return default for empty strings in option file + ([gh#votca/votca#873]) + - replaced removed std::bind2nd by lambda ([gh#votca/votca#881]) + - change error to warning in reading lammps bonds + ([gh#votca/votca#884]) + - add a citation.cff file ([gh#votca/votca#845]) + - improve support for Intel compilers ([gh#votca/votca#882], + [gh#votca/votca#892]) + - cmake: allow libint2 detections through cmake + ([gh#votca/votca#888]) + - allow libxc detection through cmak ([gh#votca/votca#890]) + - bump required cmake version to 3.13 to support -B option + ([gh#votca/votca#887], [gh#votca/votca#893]) + - changed hard coded file to option value in eqm.cc + ([gh#votca/votca#900]) + - inject march=native by default and add cmake option for + valgrind tests ([gh#votca/votca#896], [gh#votca/votca#903]) + - add performance compilation info ([gh#votca/votca#895]) + - Read number of alpha electrons from orca log, not from molden + ([gh#votca/votca#901]) + - Refactor parsing of the tasks_string ([gh#votca/votca#902]) + - set correct filename for initial guess from monomer orbitals + ([gh#votca/votca#904]) + ++++ 1 more lines (skipped) ++++ between /work/SRC/openSUSE:Factory/votca-csg/votca-csg.changes ++++ and /work/SRC/openSUSE:Factory/.votca-csg.new.2520/votca-csg.changes Old: ---- votca-csg-2021.2.tar.gz votca-csg-tutorials-2021.2.tar.gz New: ---- votca-2022-rc.1.tar.gz ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ votca-csg.spec ++++++ --- /var/tmp/diff_new_pack.1Hjbin/_old 2021-12-09 19:46:17.273152855 +0100 +++ /var/tmp/diff_new_pack.1Hjbin/_new 2021-12-09 19:46:17.277152857 +0100 @@ -18,16 +18,15 @@ Name: votca-csg -Version: 2021.2 +Version: 2022~rc1 Release: 0 -%define uversion %version -%define sover 2021 +%define uversion 2022-rc.1 +%define sover 2022 Summary: VOTCA coarse-graining engine License: Apache-2.0 Group: Productivity/Scientific/Chemistry URL: http://www.votca.org -Source0: https://github.com/votca/csg/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz -Source1: https://github.com/votca/csg-tutorials/archive/v%{uversion}.tar.gz#/%{name}-tutorials-%{uversion}.tar.gz +Source0: https://github.com/votca/votca/archive/v%{uversion}.tar.gz#/votca-%{uversion}.tar.gz BuildRoot: %{_tmppath}/%{name}-%{version}-build @@ -143,15 +142,14 @@ This package contains the bash completion support for votca-csg. %prep -%setup -n csg-%{uversion} -q +%setup -n votca-%{uversion} -q FAKE_BUILDDATE=$(LC_ALL=C date -u -r %{_sourcedir}/%{name}.changes '+%%b %%e %%Y') FAKE_BUILDTIME=$(LC_ALL=C date -u -r %{_sourcedir}/%{name}.changes '+%%H:%%M:%%S') -sed -i -e "s/__DATE__/\"$FAKE_BUILDDATE\"/" -e "s/__TIME__/\"$FAKE_BUILDTIME\"/" src/libcsg/version.cc -tar -xzf %{S:1} +sed -i -e "s/__DATE__/\"$FAKE_BUILDDATE\"/" -e "s/__TIME__/\"$FAKE_BUILDTIME\"/" csg/src/libcsg/version.cc %build -%{cmake} -DCMAKE_SKIP_RPATH=OFF -DBUILD_CSGAPPS=ON -DENABLE_TESTING=ON +%{cmake} -DCMAKE_SKIP_RPATH=OFF -DBUILD_CSGAPPS=ON -DENABLE_TESTING=ON ../csg #-DINTEGRATIONTEST_TOLERANCE="2.1e-5" %cmake_build @@ -165,7 +163,8 @@ %define pkgdocdir %{_docdir}/%{name} mkdir -p %{buildroot}%{pkgdocdir}/examples -cp -r csg-tutorials-%{uversion}/* %{buildroot}%{pkgdocdir}/examples +pwd +cp -r csg-tutorials/* %{buildroot}%{pkgdocdir}/examples sed -i '1s@env @@' %{buildroot}%{pkgdocdir}/examples/LJ1-LJ2/imc/svd.py %fdupes %{buildroot}%{_prefix} @@ -177,8 +176,8 @@ %postun -n libvotca_csg%sover -p /sbin/ldconfig %files -%doc CHANGELOG.rst NOTICE.rst README.rst -%license LICENSE.rst +%doc CHANGELOG.rst csg/NOTICE.rst README.rst +%license csg/LICENSE.rst %{_bindir}/csg_* %exclude %{_bindir}/csg_{fluctuations,orientcorr,part_dist,partial_rdf,radii,sphericalorder,traj_force} %{_mandir}/man1/* @@ -195,7 +194,7 @@ %{_datadir}/votca %files -n libvotca_csg%sover -%license LICENSE.rst +%license csg/LICENSE.rst %{_libdir}/libvotca_csg.so.%{sover} %files devel
