Script 'mail_helper' called by obssrc Hello community, here is the log from the commit of package libecpint for openSUSE:Factory checked in at 2021-02-07 15:20:55 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/libecpint (Old) and /work/SRC/openSUSE:Factory/.libecpint.new.28504 (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "libecpint" Sun Feb 7 15:20:55 2021 rev:4 rq:869614 version:1.0.5 Changes: -------- --- /work/SRC/openSUSE:Factory/libecpint/libecpint.changes 2021-01-28 21:22:48.279676078 +0100 +++ /work/SRC/openSUSE:Factory/.libecpint.new.28504/libecpint.changes 2021-02-07 15:23:45.206180974 +0100 @@ -1,0 +2,8 @@ +Fri Feb 5 02:59:19 UTC 2021 - Christoph Junghans <jungh...@votca.org> + +- Update to 1.0.5; + - Merges PR #26 replacing C-style arrays in the Bessel function + routines. +- Drop 26.patch, merge upstream + +------------------------------------------------------------------- Old: ---- 26.patch libecpint-1.0.4.tar.gz New: ---- libecpint-1.0.5.tar.gz ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ libecpint.spec ++++++ --- /var/tmp/diff_new_pack.UAV5Dk/_old 2021-02-07 15:23:45.850181710 +0100 +++ /var/tmp/diff_new_pack.UAV5Dk/_new 2021-02-07 15:23:45.854181714 +0100 @@ -18,7 +18,7 @@ Name: libecpint -Version: 1.0.4 +Version: 1.0.5 Release: 0 %global sover 1 Summary: Efficient evaluation of integrals over ab initio effective core potentials @@ -26,8 +26,6 @@ Group: Productivity/Scientific/Chemistry URL: https://github.com/robashaw/libecpint Source0: https://github.com/robashaw/libecpint/archive/v%{version}.tar.gz#/%{name}-%{version}.tar.gz -# PATCH-FIX-UPSTREAM 26.patch fix memory leak https://github.com/robashaw/libecpint/pull/26 -Patch0: https://github.com/robashaw/libecpint/pull/26.patch BuildRequires: cmake >= 3.12 BuildRequires: doxygen @@ -81,7 +79,6 @@ %prep %setup -q -%patch0 -p1 %build %{cmake} -DCMAKE_SKIP_RPATH=OFF ++++++ libecpint-1.0.4.tar.gz -> libecpint-1.0.5.tar.gz ++++++ diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/libecpint-1.0.4/include/libecpint/bessel.hpp new/libecpint-1.0.5/include/libecpint/bessel.hpp --- old/libecpint-1.0.4/include/libecpint/bessel.hpp 2020-12-14 16:13:42.000000000 +0100 +++ new/libecpint-1.0.5/include/libecpint/bessel.hpp 2021-01-25 00:25:46.000000000 +0100 @@ -51,9 +51,9 @@ int order; ///< Order to which the Bessel series is expanded double scale; ///< N/16.0 - double **K; ///< Bessel function values - double ***dK; ///< Bessel function derivatives - double *C; ///< Coefficients of derivatives of the Bessel function + std::vector<std::vector<double>> K; ///< Bessel function values + std::vector<std::vector<std::vector<double>>> dK; ///< Bessel function derivatives + std::vector<double> C; ///< Coefficients of derivatives of the Bessel function /** * Pretabulates the Bessel function (and derivs) to a given accuracy. @@ -69,8 +69,6 @@ /// Specified constructor. Will call init with given arguments. BesselFunction(int lMax, int N, int order, double accuracy); - /// Destructor, cleans up K and C - ~BesselFunction(); /** * Initialises and pretabulates the BesselFunction up to the given angular momentum. diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/libecpint-1.0.4/src/lib/bessel.cpp new/libecpint-1.0.5/src/lib/bessel.cpp --- old/libecpint-1.0.4/src/lib/bessel.cpp 2020-12-14 16:13:42.000000000 +0100 +++ new/libecpint-1.0.5/src/lib/bessel.cpp 2021-01-25 00:25:46.000000000 +0100 @@ -45,25 +45,15 @@ scale = N/16.0; // Allocate arrays - K = new double*[N+1]; - dK = new double**[N+1]; - for (int i = 0; i < N+1; i++) { - K[i] = new double[lMax + TAYLOR_CUT + 1]; - dK[i] = new double*[TAYLOR_CUT + 1]; - for (int j = 0; j < TAYLOR_CUT + 1; j++) - dK[i][j] = new double[lMax + TAYLOR_CUT + 1]; - } - C = new double[lMax+TAYLOR_CUT]; - + + K=std::vector<std::vector<double>>(N+1,std::vector<double>(lMax + TAYLOR_CUT + 1,0.0)); + C=std::vector<double>(lMax+TAYLOR_CUT,0.0); + dK=std::vector<std::vector<std::vector<double>>>(N+1,std::vector<std::vector<double>>(lMax + TAYLOR_CUT + 1,std::vector<double>(lMax + TAYLOR_CUT + 1,0.0))); // Tabulate values tabulate(accuracy); } - BesselFunction::~BesselFunction() { - free(K); - free(dK); - free(C); - } + // Tabulate the bessel function values int BesselFunction::tabulate(const double accuracy) { diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/libecpint-1.0.4/src/lib/ecp.cpp new/libecpint-1.0.5/src/lib/ecp.cpp --- old/libecpint-1.0.4/src/lib/ecp.cpp 2020-12-14 16:13:42.000000000 +0100 +++ new/libecpint-1.0.5/src/lib/ecp.cpp 2021-01-25 00:25:46.000000000 +0100 @@ -67,6 +67,7 @@ gaussians = other.gaussians; N = other.N; L = other.L; + atom_id=other.atom_id; min_exp = other.min_exp; for (int i = 0; i < LIBECPINT_MAX_L + 1; i++) { min_exp_l[i] = other.min_exp_l[i];
