%global soname 2

Name:    xcfun

Version: 2.1.1

Release: 4%{?dist}

Summary: A library of approximate exchange-correlation functionals

License: MPLv2.0

URL:     https://xcfun.readthedocs.io

Source0: https://github.com/dftlibs/xcfun/archive/v%{version}/%{name}-%{version}.tar.gz

# Patch out potential array overflow

Patch0:  https://github.com/dftlibs/xcfun/pull/154.patch

# Fix build on 32-bit architectures

Patch1:  https://github.com/dftlibs/xcfun/pull/155.patch

BuildRequires: cmake

BuildRequires: gcc-c++

BuildRequires: gcc-gfortran

BuildRequires: make

BuildRequires: python3-devel

BuildRequires: pybind11-devel

# For tests

BuildRequires: python3-numpy

BuildRequires: python3-pytest

%description

XCFun is a library of approximate exchange-correlation functionals,

used in the Density Functional Theory description of electronic

structure. Because XCFun is based on automatic differentiation the

library can provide arbitrary order derivatives of all supported

functionals. Only the exchange-correlation energy expression needs to

be implemented, which is a huge gain in productivity (and also

efficiency). For this reason the library is very well suited for high

order time dependent DFT or for the development of new functionals.

%package devel

Summary:  Development headers and libraries for XCFun

Requires: %{name}%{?_isa} = %{version}-%{release}

# For dir ownership

Requires: cmake

%description devel

XCFun is a library of approximate exchange-correlation functionals,

used in the Density Functional Theory description of electronic

structure. Because XCFun is based on automatic differentiation the

library can provide arbitrary order derivatives of all supported

functionals. Only the exchange-correlation energy expression needs to

be implemented, which is a huge gain in productivity (and also

efficiency). For this reason the library is very well suited for high

order time dependent DFT or for the development of new functionals.

This package contains the development headers and libraries necessary

to compile code against XCFun.

%package -n python3-xcfun

Summary:  Python bindings for XCFun

%description -n python3-xcfun

XCFun is a library of approximate exchange-correlation functionals,

used in the Density Functional Theory description of electronic

structure. Because XCFun is based on automatic differentiation the

library can provide arbitrary order derivatives of all supported

functionals. Only the exchange-correlation energy expression needs to

be implemented, which is a huge gain in productivity (and also

efficiency). For this reason the library is very well suited for high

order time dependent DFT or for the development of new functionals.

This package contains the Python bindings for XCFun.

%prep

%setup -q

%patch0 -p1 -b .overflow

%patch1 -p1 -b .32bit

%build

%cmake -B %{_host} -DCMAKE_BUILD_TYPE=RelWithDebInfo -DLIB=%{_lib} -DXCFUN_PYTHON_INTERFACE=ON -DPYMOD_INSTALL_LIBDIR=../../%{python3_sitearch}

%make_build -C %{_host}

%install

%make_install -C %{_host}

# Fix test permissions

chmod u=rwX,og=rX -R %{buildroot}%{python3_sitearch}/xcfun/tests

%check

cd %{_host}

ctest --output-on-failure

%files

%license LICENSE.md

%doc CHANGELOG.md README.md

%{_libdir}/libxcfun.so.%{soname}*

%files devel

%{_datadir}/cmake/XCFun/

%{_includedir}/XCFun/

%{_libdir}/libxcfun.so

%files -n python3-xcfun

%{python3_sitearch}/xcfun

%changelog

* Wed Sep 08 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.1.1-5

- Patches to fix 32-bit builds and potential array overflow.

* Fri Jul 30 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.1.1-4

- Disable 32-bit architectures which are not supported by xcfun.

* Fri Jul 23 2021 Fedora Release Engineering <releng@fedoraproject.org> - 2.1.1-3

- Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild

* Sat May 22 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.1.1-2

- Review fixes

* Mon May 17 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.1.1-1

- First release