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3 changed files with 8 additions and 211 deletions
53
154.patch
53
154.patch
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@ -1,53 +0,0 @@
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From 5d37981978494681a6e55224ac6e6f765eb59edb Mon Sep 17 00:00:00 2001
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From: Roberto Di Remigio <roberto.diremigio@gmail.com>
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Date: Mon, 23 Aug 2021 08:23:23 +0200
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Subject: [PATCH] Always use a temporary of large enough size
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Should fix #151
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---
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src/functionals/brx.cpp | 15 +++++++++++----
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1 file changed, 11 insertions(+), 4 deletions(-)
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diff --git a/src/functionals/brx.cpp b/src/functionals/brx.cpp
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index 260a0ed..acaaafc 100644
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--- a/src/functionals/brx.cpp
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+++ b/src/functionals/brx.cpp
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@@ -50,11 +50,15 @@ static double BR(double z) {
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// Obtain the Taylor expansion of x(y), which is the
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// inverse of BR_y. Use linear method for simplicity.
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template <typename T, int Ndeg>
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-void BR_taylor(const T & z0, taylor<T, 1, Ndeg> & t) {
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- taylor<T, 1, Ndeg> f, d;
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+taylor <T, 1, Ndeg> BR_taylor(const T & z0) {
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+ static_assert(Ndeg >= 3);
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+
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+ taylor<T, 1, Ndeg> t;
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t = 0;
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t[0] = BR(z0);
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t[1] = 1;
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+
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+ taylor<T, 1, Ndeg> f;
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f = BR_z(t);
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t[1] = 1 / f[1];
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// Linear method, for quadratic see i.e. Brent & Kung ~197x
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@@ -62,6 +66,8 @@ void BR_taylor(const T & z0, taylor<T, 1, Ndeg> & t) {
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f = BR_z(t);
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t[i] = -f[i] * t[1];
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}
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+
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+ return t;
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}
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/* This is a fully differentiable solver for Eq.(21) in
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@@ -70,8 +76,9 @@ void BR_taylor(const T & z0, taylor<T, 1, Ndeg> & t) {
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*/
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template <typename T, int Nvar>
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static ctaylor<T, Nvar> BR(const ctaylor<T, Nvar> & t) {
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- taylor<T, 1, Nvar> tmp;
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- BR_taylor(t.c[0], tmp);
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+ // temporary has dimension 3 at least. See: https://github.com/dftlibs/xcfun/issues/151
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+ // in C++14 and later can use std::max(Nvar, 3) for the second template argument
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+ auto tmp = BR_taylor<T, (Nvar >= 3) ? Nvar : 3>(t.c[0]);
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ctaylor<T, Nvar> res = tmp[0];
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for (int i = 1; i <= Nvar; i++)
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70
155.patch
70
155.patch
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@ -1,70 +0,0 @@
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From 1c03a9078b8ed2d47be36db6f0d3b8c0d9ba9ddd Mon Sep 17 00:00:00 2001
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From: Roberto Di Remigio <robertodr@users.noreply.github.com>
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Date: Wed, 8 Sep 2021 10:32:00 +0200
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Subject: [PATCH 1/3] Patch py::array_t CTOR usage
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---
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python/export_xcfun.cpp | 3 +--
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1 file changed, 1 insertion(+), 2 deletions(-)
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diff --git a/python/export_xcfun.cpp b/python/export_xcfun.cpp
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index df5631a..7004299 100644
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--- a/python/export_xcfun.cpp
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+++ b/python/export_xcfun.cpp
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@@ -141,8 +141,7 @@ PYBIND11_MODULE(_xcfun, m) {
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}
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auto nr_points = density.shape(0);
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auto output =
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- py::array_t<double, py::array::c_style | py::array::forcecast>(
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- {{nr_points, output_len}});
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+ py::array_t<double, py::array::c_style | py::array::forcecast>({nr_points, output_len});
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if (dens_ndim == 1) {
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xcfun::xcfun_eval(fun, density.data(), output.mutable_data());
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From ee56726019aa57ab104b3a5cc73967db0ab528f3 Mon Sep 17 00:00:00 2001
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From: Roberto Di Remigio <robertodr@users.noreply.github.com>
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Date: Wed, 8 Sep 2021 10:54:45 +0200
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Subject: [PATCH 2/3] Use correct CTOR
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We want to use this one: https://github.com/pybind/pybind11/blob/v2.7.1/include/pybind11/numpy.h#L876
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---
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python/export_xcfun.cpp | 2 +-
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1 file changed, 1 insertion(+), 1 deletion(-)
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diff --git a/python/export_xcfun.cpp b/python/export_xcfun.cpp
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index 7004299..37fdb92 100644
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--- a/python/export_xcfun.cpp
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+++ b/python/export_xcfun.cpp
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@@ -141,7 +141,7 @@ PYBIND11_MODULE(_xcfun, m) {
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}
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auto nr_points = density.shape(0);
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auto output =
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- py::array_t<double, py::array::c_style | py::array::forcecast>({nr_points, output_len});
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+ py::array_t<double, py::array::c_style | py::array::forcecast>({nr_points, output_len}, nullptr);
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if (dens_ndim == 1) {
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xcfun::xcfun_eval(fun, density.data(), output.mutable_data());
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From 30c3846671696b585ec16fffac6f9579a81ccedd Mon Sep 17 00:00:00 2001
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From: Roberto Di Remigio <robertodr@users.noreply.github.com>
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Date: Wed, 8 Sep 2021 11:06:53 +0200
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Subject: [PATCH 3/3] Finagling with the CTOR
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---
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python/export_xcfun.cpp | 2 +-
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1 file changed, 1 insertion(+), 1 deletion(-)
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diff --git a/python/export_xcfun.cpp b/python/export_xcfun.cpp
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index 37fdb92..9b74df2 100644
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--- a/python/export_xcfun.cpp
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+++ b/python/export_xcfun.cpp
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@@ -141,7 +141,7 @@ PYBIND11_MODULE(_xcfun, m) {
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}
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auto nr_points = density.shape(0);
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auto output =
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- py::array_t<double, py::array::c_style | py::array::forcecast>({nr_points, output_len}, nullptr);
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+ py::array_t<double, py::array::c_style | py::array::forcecast>({{nr_points, output_len}}, nullptr);
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if (dens_ndim == 1) {
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xcfun::xcfun_eval(fun, density.data(), output.mutable_data());
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96
xcfun.spec
96
xcfun.spec
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@ -2,20 +2,16 @@
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Name: xcfun
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Version: 2.1.1
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Release: 26%{?dist}
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Release: 2%{?dist}
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Summary: A library of approximate exchange-correlation functionals
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License: MPL-2.0
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License: MPLv2.0
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URL: https://xcfun.readthedocs.io
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Source0: https://github.com/dftlibs/xcfun/archive/v%{version}/%{name}-%{version}.tar.gz
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# Patch out potential array overflow
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Patch0: https://github.com/dftlibs/xcfun/pull/154.patch
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# Fix build on 32-bit architectures
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Patch1: https://github.com/dftlibs/xcfun/pull/155.patch
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BuildRequires: cmake
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BuildRequires: gcc-c++
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BuildRequires: gcc-gfortran
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BuildRequires: make
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BuildRequires: python3-devel
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BuildRequires: pybind11-devel
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@ -69,20 +65,19 @@ This package contains the Python bindings for XCFun.
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%prep
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%setup -q
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%patch -P0 -p1 -b .overflow
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%patch -P1 -p1 -b .32bit
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%build
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%cmake -DCMAKE_BUILD_TYPE=RelWithDebInfo -DLIB=%{_lib} -DXCFUN_PYTHON_INTERFACE=ON -DPYMOD_INSTALL_LIBDIR=../../%{python3_sitearch}
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%cmake_build
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%cmake -B %{_host} -DCMAKE_BUILD_TYPE=RelWithDebInfo -DLIB=%{_lib} -DXCFUN_PYTHON_INTERFACE=ON -DPYMOD_INSTALL_LIBDIR=../../%{python3_sitearch}
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%make_build -C %{_host}
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%install
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%cmake_install
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%make_install -C %{_host}
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# Fix test permissions
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chmod u=rwX,og=rX -R %{buildroot}%{python3_sitearch}/xcfun/tests
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%check
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%ctest
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cd %{_host}
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ctest --output-on-failure
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%files
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%license LICENSE.md
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@ -98,81 +93,6 @@ chmod u=rwX,og=rX -R %{buildroot}%{python3_sitearch}/xcfun/tests
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%{python3_sitearch}/xcfun
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%changelog
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* Wed Jul 22 2026 Python Maint <python-maint@redhat.com> - 2.1.1-26
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- Rebuilt for Python 3.15.0b4 ABI change
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* Fri Jul 17 2026 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-25
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild
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* Mon Jun 08 2026 Python Maint <python-maint@redhat.com> - 2.1.1-24
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- Rebuilt for Python 3.15
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* Fri Jun 05 2026 Cristian Le <git@lecris.dev> - 2.1.1-23
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- Use standard CMake macros (rhbz#2381159)
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* Wed Jun 03 2026 Python Maint <python-maint@redhat.com> - 2.1.1-22
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- Rebuilt for Python 3.15
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* Sat Jan 17 2026 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-21
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_44_Mass_Rebuild
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* Fri Sep 19 2025 Python Maint <python-maint@redhat.com> - 2.1.1-20
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- Rebuilt for Python 3.14.0rc3 bytecode
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* Fri Aug 15 2025 Python Maint <python-maint@redhat.com> - 2.1.1-19
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- Rebuilt for Python 3.14.0rc2 bytecode
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* Fri Jul 25 2025 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-18
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild
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* Tue Jun 03 2025 Python Maint <python-maint@redhat.com> - 2.1.1-17
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- Rebuilt for Python 3.14
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* Sun Jan 19 2025 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-16
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild
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* Sat Jul 20 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-15
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild
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* Thu Jun 20 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.1.1-14
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- Modernize patch syntax.
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* Sat Jun 08 2024 Python Maint <python-maint@redhat.com> - 2.1.1-13
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- Rebuilt for Python 3.13
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* Sat Apr 13 2024 Miroslav Suchý <msuchy@redhat.com> - 2.1.1-12
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- convert license to SPDX
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* Sat Jan 27 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-11
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
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* Sat Jul 22 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-10
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
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* Tue Jun 13 2023 Python Maint <python-maint@redhat.com> - 2.1.1-9
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- Rebuilt for Python 3.12
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* Sat Jan 21 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-8
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
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* Sat Jul 23 2022 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-7
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
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* Mon Jun 13 2022 Python Maint <python-maint@redhat.com> - 2.1.1-6
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- Rebuilt for Python 3.11
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* Sat Jan 22 2022 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-5
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
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* Wed Sep 08 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.1.1-5
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- Patches to fix 32-bit builds and potential array overflow.
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* Fri Jul 30 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.1.1-4
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- Disable 32-bit architectures which are not supported by xcfun.
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* Fri Jul 23 2021 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-3
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild
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* Sat May 22 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.1.1-2
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- Review fixes
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