Script 'mail_helper' called by obssrc Hello community, here is the log from the commit of package votca-xtp for openSUSE:Factory checked in at 2021-03-17 20:15:20 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/votca-xtp (Old) and /work/SRC/openSUSE:Factory/.votca-xtp.new.2401 (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "votca-xtp" Wed Mar 17 20:15:20 2021 rev:8 rq:879286 version:2021 Changes: -------- --- /work/SRC/openSUSE:Factory/votca-xtp/votca-xtp.changes 2021-01-15 19:46:32.398049664 +0100 +++ /work/SRC/openSUSE:Factory/.votca-xtp.new.2401/votca-xtp.changes 2021-03-17 20:19:26.143274939 +0100 @@ -1,0 +2,134 @@ +Sun Mar 14 13:44:47 UTC 2021 - Christoph Junghans <[email protected]> + +- exclude 32-bit archs due to bug in libint2 see + [gh#evaleev/libint#196], [gh#votca/xtp#652] + +------------------------------------------------------------------- +Sat Mar 13 18:47:22 UTC 2021 - Christoph Junghans <[email protected]> + +- Update to 2021 + - fix CI on rawhide ([gh#votca/xtp#663]) + - add xtp_qmmm2qm to cmake install ([gh#votca/xtp#665]) + - add auto-cancel workflow to GitHub Actions + ([gh#votca/xtp#674]) + +------------------------------------------------------------------- +Wed Jan 13 19:15:01 UTC 2021 - Christoph Junghans <[email protected]> + +- Update to 2021~rc1 + - G0W0 rpa energies are fixed in BSE ([gh#votca/xtp#383]) + - Hqp part of BSE can be separate from QP range + ([gh#votca/xtp#388]) + - Fixed Cuda implementation ([gh#votca/xtp#391]) + - Plain, linear, and Anderson mixing in evGW + - Use a general syntax to represent all QMPackages input + ([gh#votca/xtp#318]) + - Remove support for both Gaussian and NWChem + ([gh#votca/xtp#318]) + - Fixed executable path check ([gh#votca/xtp#400]) + - Usage of offdiagonal elements of Hqp in BSE optional, default: + with offdiagonals ([gh#votca/xtp#402]) + - refactored MO reordering of external QMPackages + ([gh#votca/xtp#406]) + - Add defaults to XML ([gh#votca/xtp#319], [gh#votca/xtp#413]) + - fix build with gcc-10 ([gh#votca/xtp#422], [gh#votca/xtp#424]) + - Add name command line argument ([gh#votca/xtp#426]) + - fix usage of PROJECT_SOURCE_DIR in cmake ([gh#votca/xtp#431]) + - check that temperature is positive for KMC + ([gh#votca/xtp#432]) + - document cmake options and packages ([gh#votca/xtp#434]) + - remove long gone MKL option for gitlab-ci ([gh#votca/xtp#435]) + - add documentation using Sphinx ([gh#votca/xtp#433], + [gh#votca/xtp#615]) + - add kokkos-based Ewald solver ([gh#votca/xtp#444], + [gh#votca/xtp#446], [gh#votca/xtp#485]) + - allow multiple choices for the calculator options + ([gh#votca/xtp#442], [gh#votca/xtp#445]) + - move bsecoupling defaults to xml ([gh#votca/xtp#451]) + - address missing includes ([gh#votca/xtp#452]) + - fix readjobfiles path ([gh#votca/xtp#453]) + - standardising include order and style in header files + ([gh#votca/xtp#448]) + - changed to OpenMP reductions instead of hand crafted solutions + ([gh#votca/xtp#466], [gh#votca/xtp#471], [gh#votca/xtp#493]) + - switch to GitHub Actions as CI ([gh#votca/xtp#467], + [gh#votca/xtp#474], [gh#votca/xtp#477], [gh#votca/xtp#482], + [gh#votca/xtp#500], [gh#votca/xtp#502], [gh#votca/xtp#518], + [gh#votca/xtp#549], [gh#votca/xtp#637]) + - move tutorial to its own repo ([gh#votca/xtp#450]) + - removed share/packages folder ([gh#votca/xtp#475]) + - copy orca *.gbw files in eqm ([gh#votca/xtp#472]) + - improve mkl support ([gh#votca/xtp#479]) + - add def2-tzvp, def2-tzvpp, def2-qzvp, def2-qzvpp for + Rb,I,Ag,Xe ([gh#votca/xtp#480]) + - create a map between orca and libxc functional names + ([gh#votca/xtp#461]) + - fix path to share/data ([gh#votca/xtp#486], + [gh#votca/xtp#487]) + - remove special XML symbols ([gh#votca/xtp#488]) + - standardize includes in src files ([gh#votca/xtp#462]) + - add cmake exported target ([gh#votca/xtp#489]) + - update codacy badge ([gh#votca/xtp#490]) + - add mkl builds to CI ([gh#votca/xtp#496]) + - convert markdown to rst ([gh#votca/xtp#497]) + - enable CXX only in CMake ([gh#votca/xtp#499]) + - implement RPA correlation energy ([gh#votca/xtp#498]) + - added verbose option for rootfinder ([gh#votca/xtp#503]) + - fix orca pointcharges ([gh#votca/xtp#504]) + - remove constant cutoff from neighborlist ([gh#votca/xtp#508], + [gh#votca/xtp#509]) + - fix default and flags properties issue ([gh#votca/xtp#511]) + - add more checks to the dft_parse_part ([gh#votca/xtp#510]) + - add NOSCF option for iqm in internal and external DFT + ([gh#votca/xtp#483]) + - added versions to output files ([gh#votca/xtp#523]) + - write an empty state file if it does not exist yet + ([gh#votca/xtp#526]) + - fix double unit conversion ([gh#votca/xtp#531]) + - Unittests can read input and reference values from files + ([gh#votca/xtp#529]) + - fix double SCF in ORCA keyword line ([gh#votca/xtp#533]) + - xtp internally uses only single shells. ([gh#votca/xtp#539]) + - Refactor orbital reordering ([gh#votca/xtp#537]) + - fix build with clang-11 ([gh#votca/xtp#546]) + - Add a molden parser to xtp ([gh#votca/xtp#547]) + - Correct self-energy frequency derivative ([gh#votca/xtp#550]) + - fix multiline orca keyword ([gh#votca/xtp#552]) + - Contour Deformation Approach (CDA) for self-energy implemented + (#4, [gh#votca/xtp#548]) + - BSE with perturbative dynamical screening (#3, + [gh#votca/xtp#560]) + - Correction of full BSE energy contribution in analysis output + ([gh#votca/xtp#560]) + - Bump required CMake version to 3.12 ([gh#votca/xtp#568]) + - Refactored calculator interface ([gh#votca/xtp#570]) + - Fixed boost test deprecation warnings ([gh#votca/xtp#569]) + - Refactored CUDA-OpenMP integration ([gh#votca/xtp#571]) + - replaced own integrals with the libint library + ([gh#votca/xtp#559]) + - improved kmc output ([gh#votca/xtp#574]) + - fix build on Ubuntu 16.04 ([gh#votca/xtp#577]) + - use unique_ptr in factory ([gh#votca/xtp#581]) + - fix QMMM with QP ([gh#votca/xtp#590], [gh#votca/xtp#591]) + - fix bug in setCenter of AODipole ([gh#votca/xtp#593]) + - extra check in orca unit test ([gh#votca/xtp#594]) + - fixed atomid numbering while adding containers + ([gh#votca/xtp#599]) + - added tool for automatic mapping file generation + ([gh#votca/xtp#595]) + - Added GPU support for RPA ([gh#votca/xtp#601]) + - fixed int64 interface to RDKIT ([gh#votca/xtp#602]) + - remove kokkos dependent ewald ([gh#votca/xtp#612]) + - fixed Sphinx warnings ([gh#votca/xtp#609]) + - better error for exceeded angular momentum in libint + ([gh#votca/xtp#613]) + - fixed wrong QP-QMMM energy with non-zero QPmin + ([gh#votca/xtp#620]) + - fixed density analysis options ([gh#votca/xtp#627]) + - Use libint transformation matrices ([gh#votca/xtp#630]) + - Added script to extract orbitals from qmmm statefile + ([gh#votca/xtp#629]) + - clean up XTP app message ([gh#votca/xtp#631]) + - fixed EXX 3c mode ([gh#votca/xtp#640]) + +------------------------------------------------------------------- Old: ---- votca-xtp-1.6.4.tar.gz New: ---- votca-xtp-2021.tar.gz ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ votca-xtp.spec ++++++ --- /var/tmp/diff_new_pack.z5zd5i/_old 2021-03-17 20:19:26.759275781 +0100 +++ /var/tmp/diff_new_pack.z5zd5i/_new 2021-03-17 20:19:26.759275781 +0100 @@ -18,10 +18,10 @@ Name: votca-xtp -Version: 1.6.4 +Version: 2021 Release: 0 -%define uversion %{version} -%define sover 6 +%define uversion %version +%define sover 2021 Summary: VOTCA excitation and charge properties module License: Apache-2.0 Group: Productivity/Scientific/Chemistry @@ -39,6 +39,7 @@ BuildRequires: libboost_test-devel BuildRequires: libboost_timer-devel >= 1.48.0 BuildRequires: libxc-devel +BuildRequires: libint-devel BuildRequires: pkg-config BuildRequires: votca-csg-devel = %{version} # for hdf5 @@ -51,6 +52,11 @@ Obsoletes: votca-xtp-doc < %{version} Provides: votca-xtp-doc < %{version} +# libint2 is broken on 32-bit archs +# https://github.com/evaleev/libint/issues/196 +# https://github.com/votca/xtp/issues/652 +ExcludeArch: %ix86 %arm + %description Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is a package to reduce the amount of routine work when doing systematic @@ -105,7 +111,9 @@ sed -i -e "s/__DATE__/\"$FAKE_BUILDDATE\"/" -e "s/__TIME__/\"$FAKE_BUILDTIME\"/" src/libxtp/version.cc %build -%{cmake} -DCMAKE_SKIP_RPATH:BOOL=OFF -DLIB=%{_lib} -DBUILD_MANPAGES=ON -DENABLE_TESTING=ON +%{cmake} -DCMAKE_SKIP_RPATH=OFF -DBUILD_MANPAGES=ON -DENABLE_TESTING=ON +# save some memory +%define _smp_mflags -j1 %cmake_build %install @@ -115,18 +123,18 @@ %fdupes %{buildroot}%{_prefix} %check -make -C build test CTEST_OUTPUT_ON_FAILURE=1 +%ctest %post -n libvotca_xtp%sover -p /sbin/ldconfig %postun -n libvotca_xtp%sover -p /sbin/ldconfig %files -%doc CHANGELOG.md NOTICE README.md +%doc CHANGELOG.rst NOTICE.rst README.rst %{_bindir}/xtp_* %{_mandir}/man1/xtp_* %files common -%license LICENSE.md +%license LICENSE.rst %{_datadir}/votca %files -n libvotca_xtp%sover @@ -135,5 +143,6 @@ %files devel %{_includedir}/votca/xtp/ %{_libdir}/libvotca_xtp.so +%{_libdir}/cmake/VOTCA_XTP %changelog ++++++ votca-xtp-1.6.4.tar.gz -> votca-xtp-2021.tar.gz ++++++ ++++ 888091 lines of diff (skipped)
