Name: libefp Version: 1.5.0 Release: 19%{?dist} Summary: A full implementation of the Effective Fragment Potential (EFP) method # Automatically converted from old format: BSD - review is highly recommended. License: LicenseRef-Callaway-BSD URL: https://libefp.github.io/ Source0: https://github.com/ilyak/libefp/archive/%{version}/%{name}-%{version}.tar.gz # Add DESTDIR support Patch0: libefp-1.5.0-destdir.patch # Build shared library Patch1: libefp-1.5.0-shared.patch # For testing BuildRequires: gcc-gfortran BuildRequires: flexiblas-devel BuildRequires: make Requires: %{name}-data = %{version}-%{release} %description The Effective Fragment Potential (EFP) method allows one to describe large molecular systems by replacing chemically inert part of a system by a set of Effective Fragments while performing regular ab initio calculation on the chemically active part. The LIBEFP library is a full implementation of the EFP method. It allows users to easily incorporate EFP support into their favourite quantum chemistry package. %package data Summary: Data files for libefp Requires: %{name} = %{version}-%{release} BuildArch: noarch %description data This package provides the data files needed by libefp. %package devel Summary: Development headers for libefp Requires: %{name}%{?_isa} = %{version}-%{release} %description devel This package provides the development headers for libefp. %package -n efpmd Summary: A molecular simulation program based on LIBEFP %description -n efpmd EFPMD is a molecular simulation program based on LIBEFP. It supports single point energy and gradient calculations, semi-numerical Hessian and normal mode analysis, geometry optimization, molecular dynamics simulations in microcanonical (NVE), canonical (NVT), and isobaric-isothermal (NPT) ensembles. %prep %setup -q %patch -P0 -p1 -b .destdir %patch -P1 -p1 -b .sharedlib cat > config.inc < - 1.5.0-19 - convert license to SPDX * Thu Jul 18 2024 Fedora Release Engineering - 1.5.0-18 - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild * Thu Jan 25 2024 Fedora Release Engineering - 1.5.0-17 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Sun Jan 21 2024 Fedora Release Engineering - 1.5.0-16 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Thu Jul 20 2023 Fedora Release Engineering - 1.5.0-15 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Thu Jan 19 2023 Fedora Release Engineering - 1.5.0-14 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Thu Jul 21 2022 Fedora Release Engineering - 1.5.0-13 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Thu Jan 20 2022 Fedora Release Engineering - 1.5.0-12 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild * Thu Jul 22 2021 Fedora Release Engineering - 1.5.0-11 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild * Tue Jan 26 2021 Fedora Release Engineering - 1.5.0-10 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild * Wed Aug 12 2020 Iñaki Úcar - 1.5.0-9 - https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager * Tue Jul 28 2020 Fedora Release Engineering - 1.5.0-8 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Wed Jan 29 2020 Fedora Release Engineering - 1.5.0-7 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * Thu Jul 25 2019 Fedora Release Engineering - 1.5.0-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild * Fri Feb 01 2019 Fedora Release Engineering - 1.5.0-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild * Sun Sep 23 2018 Susi Lehtola - 1.5.0-4 - Add soname to shared library. * Fri Jul 13 2018 Fedora Release Engineering - 1.5.0-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild * Sat Apr 14 2018 Susi Lehtola - 1.5.0-2 - Review fixes. Switch to using makefile to get tests to run. * Mon Mar 26 2018 Susi Lehtola - 1.5.0-1 - Update to 1.5.0 * Wed Oct 04 2017 Susi Lehtola - 1.4.2-1 - Update to 1.4.2, and review fixes. * Sun Feb 05 2017 Susi Lehtola - 1.4.1-1 - First release.