diff --git a/.gitignore b/.gitignore deleted file mode 100644 index f27eb42..0000000 --- a/.gitignore +++ /dev/null @@ -1,48 +0,0 @@ -*~ -Makefile - -libvotca*.a -libvotca*.so -libvotca*.so.* - -share/doc/html -share/doc/Doxyfile - -include/votca/xtp/votca_config.h -src/libxtp/gitversion.h -include/votca/xtp/votca_config.h - -src/tools/xtp_dump -src/tools/xtp_parallel -src/tools/xtp_map -src/tools/xtp_run -src/tools/xtp_tools -src/tools/xtp_overlap -src/tools/xtp_kmc_run -src/dipro/*.mod -src/dipro/*.x -src/tools/*.man - -scripts/xtp_dipro.out -scripts/xtp_dipro -scripts/xtp_update -scripts/xtp_update.out -scripts/xtp_testsuite -scripts/xtp_testsuite.out -scripts/xtp_update_exciton -scripts/xtp_update_exciton.out -scripts/xtp_basisset -scripts/xtp_basisset.out -scripts/xtp_makeauxbasis -scripts/xtp_makeauxbasis.out - -netbeans -.dep.inc -*/nbproject/private - -CMakeFiles -cmake_install.cmake -CMakeCache.txt -install_manifest.txt - -/build diff --git a/debian/changelog b/debian/changelog index 81e7163..28cbb4e 100644 --- a/debian/changelog +++ b/debian/changelog @@ -1,3 +1,11 @@ +votca-xtp (1.6.3-1) unstable; urgency=medium + + * New upstream release. + * Make cross Build-Depends satisfiably annotate python3 with :any. + * Update Standards-Version to 4.5.1, no changes required. + + -- Nicholas Breen Sun, 13 Dec 2020 10:59:37 -0800 + votca-xtp (1.6.2-2) unstable; urgency=medium * Fix typo in Suggests: on votca-xtp-tutorials. diff --git a/debian/control b/debian/control index 45ff421..6e626e0 100644 --- a/debian/control +++ b/debian/control @@ -18,14 +18,14 @@ libfftw3-dev, libhdf5-dev, libsqlite3-dev, - libvotca-csg-dev (>= 1.6.2), + libvotca-csg-dev (>= 1.6.3), libvotca-csg-dev (<< 1.7~), - libvotca-tools-dev (>= 1.6.2), + libvotca-tools-dev (>= 1.6.3), libvotca-tools-dev (<< 1.7~), libxc-dev, pkg-config, - python3, - votca-csg (>= 1.6.1) + python3:any, + votca-csg (>= 1.6.3) Standards-Version: 4.5.1 Rules-Requires-Root: no Homepage: http://www.votca.org/ diff --git a/tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/polar/molpol.xml~ b/tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/polar/molpol.xml~ deleted file mode 100644 index d29b493..0000000 --- a/tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/polar/molpol.xml~ +++ /dev/null @@ -1,20 +0,0 @@ - - - - CH4_i.mps - CH4_i.mps - output.xml - - - 0.39000 - 0.35000 - 1024 - 0.00001 - - - true - 2.3191 0.0 0.0 2.3199 0.0 2.3204 - 0.00001 - - - diff --git a/tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/polar/molpol.xml~ b/tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/polar/molpol.xml~ deleted file mode 100644 index 6f9757e..0000000 --- a/tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/polar/molpol.xml~ +++ /dev/null @@ -1,20 +0,0 @@ - - - - CH4_h.mps - CH4_h.mps - output.xml - - - 0.39000 - 0.35000 - 1024 - 0.00001 - - - true - 1.4451 0.0 0.0 2.0267 0.0 2.0267 - 0.00001 - - - diff --git a/tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/molpol.xml~ b/tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/molpol.xml~ deleted file mode 100644 index b1444a7..0000000 --- a/tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/molpol.xml~ +++ /dev/null @@ -1,20 +0,0 @@ - - - - CH4_n.mps - CH4_n.mps - output.xml - - - 0.39000 - 0.35000 - 1024 - 0.00001 - - - true - 2.3191 0.0 0.0 2.3199 0.0 2.3204 - 0.00001 - - -