From 4d3d161259ba602060079890cc905fa25e9a1362 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 4 Oct 2016 07:06:31 -0600 Subject: [PATCH 01/52] Initial import (#1380540) --- .gitignore | 3 ++ sources | 2 + votca-xtp.spec | 123 +++++++++++++++++++++++++++++++++++++++++++++++++ 3 files changed, 128 insertions(+) create mode 100644 votca-xtp.spec diff --git a/.gitignore b/.gitignore index e69de29..83df71a 100644 --- a/.gitignore +++ b/.gitignore @@ -0,0 +1,3 @@ +/votca-xtp*.src.rpm +/votca-xtp-1.4_rc1.tar.gz +/votca-xtp-manual-1.4_rc1.pdf diff --git a/sources b/sources index e69de29..1bf8329 100644 --- a/sources +++ b/sources @@ -0,0 +1,2 @@ +88f39741d6ebe269186d5456b2cf7802 votca-xtp-1.4_rc1.tar.gz +d987a11c236bac9103ff9b594cf6afab votca-xtp-manual-1.4_rc1.pdf diff --git a/votca-xtp.spec b/votca-xtp.spec new file mode 100644 index 0000000..c6f5711 --- /dev/null +++ b/votca-xtp.spec @@ -0,0 +1,123 @@ +%global _rcname rc1 +%global _rc _%%_rcname + +Name: votca-xtp +Version: 1.4 +Release: 0.2%{?_rcname}%{?dist} +Summary: VOTCA excitation and charge properties module +License: ASL 2.0 +URL: http://www.votca.org +Source0: https://github.com/votca/xtp/archive/v%{version}%{?_rc}.tar.gz#/%{name}-%{version}%{?_rc}.tar.gz +Source1: https://github.com/votca/xtp/releases/download/v%{version}%{?_rc}/votca-xtp-manual-%{version}%{?_rc}.pdf + +BuildRequires: cmake +BuildRequires: pkgconfig +BuildRequires: votca-csg-devel = %{version} + +Requires: %{name}-common = %{version}-%{release} +Requires: %{name}-libs%{_isa} = %{version}-%{release} + +%description +Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is +a package intended to reduce the amount of routine work when doing systematic +coarse-graining of various systems. The core is written in C++. + +This package contains the excitation and charge properties module of VOTCA +package. + +%package libs +Summary: Libraries for VOTCA excitation and charge properties module + +%description libs +Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is +a package intended to reduce the amount of routine work when doing systematic +coarse-graining of various systems. The core is written in C++. + +This package contains libraries for the excitation and charge properties +module of VOTCA package. + +%package devel +Summary: Development headers and libraries for VOTCA XTP +Requires: %{name}-libs%{_isa} = %{version}-%{release} +Requires: votca-csg-devel%{_isa} = %{version} + +%description devel +Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is +a package intended to reduce the amount of routine work when doing systematic +coarse-graining of various systems. The core is written in C++. + +This package contains development headers and libraries for the excitation and +charge properties module. + +%package common +Summary: Architecture independent data files for VOTCA XTP +BuildArch: noarch + +%description common +Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is +a package intended to reduce the amount of routine work when doing systematic +coarse-graining of various systems. The core is written in C++. + +This package contains architecture independent data files for VOTCA XTP. + +%package doc +Summary: Architecture independent doc files for VOTCA XTP +BuildArch: noarch +Requires: votca-csg-common = %{version} + +%description doc +Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is +a package intended to reduce the amount of routine work when doing systematic +coarse-graining of various systems. The core is written in C++. + +This package contains architecture independent documentation for VOTCA XTP. + +%prep +%setup -qn xtp-%{version}%{?_rc} +chmod -x src/tools/xtp_kmc_run.cc + +%build +mkdir %{_target_platform} +pushd %{_target_platform} +#save some memory using -O1 and -j1 +%{cmake} .. -DLIB=%{_lib} -DCMAKE_BUILD_TYPE=Release -DCMAKE_CXX_FLAGS_RELEASE="-DNDEBUG -O1" +%define _smp_mflags -j1 +%make_build + +%install +%make_install -C%{_target_platform} +sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_{basisset,update,update_exciton,testsuite} + +mkdir -p %{buildroot}%{_docdir}/%{name} +cp %{S:1} %{buildroot}%{_docdir}/%{name} + +%post libs -p /sbin/ldconfig +%postun libs -p /sbin/ldconfig + +%files +%{_bindir}/xtp_* + +%files doc +%doc CHANGELOG.md NOTICE README +%license LICENSE.md +%{_docdir}/%{name} + +%files common +%license LICENSE.md +%{_datadir}/votca/xtp + +%files libs +%license LICENSE.md +%{_libdir}/libvotca_xtp.so.* + +%files devel +%{_includedir}/votca/xtp/ +%{_libdir}/libvotca_xtp.so +%{_libdir}/pkgconfig/libvotca_xtp.pc + +%changelog +* Mon Oct 03 2016 Christoph Junghans - 1.4-0.2rc1 +- Changes from review (bug #1380540) + +* Wed Sep 28 2016 Christoph Junghans - 1.4-0.1rc1 +- Imported 1.4_rc1 From 3e9d81241ec2af03d1fc01bf45135e0c2e942fe0 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 30 Oct 2016 16:24:28 -0600 Subject: [PATCH 02/52] Update to 1.4 --- .gitignore | 2 ++ sources | 4 ++-- votca-xtp.spec | 9 ++++++--- 3 files changed, 10 insertions(+), 5 deletions(-) diff --git a/.gitignore b/.gitignore index 83df71a..984c931 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,5 @@ /votca-xtp*.src.rpm /votca-xtp-1.4_rc1.tar.gz /votca-xtp-manual-1.4_rc1.pdf +/votca-xtp-1.4.tar.gz +/votca-xtp-manual-1.4.pdf diff --git a/sources b/sources index 1bf8329..8f15637 100644 --- a/sources +++ b/sources @@ -1,2 +1,2 @@ -88f39741d6ebe269186d5456b2cf7802 votca-xtp-1.4_rc1.tar.gz -d987a11c236bac9103ff9b594cf6afab votca-xtp-manual-1.4_rc1.pdf +3c5d497c70629f99ad306e683dad2cc4 votca-xtp-1.4.tar.gz +aa027985c9b70752f13d18136947f9ca votca-xtp-manual-1.4.pdf diff --git a/votca-xtp.spec b/votca-xtp.spec index c6f5711..8ccdde1 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,9 +1,9 @@ -%global _rcname rc1 -%global _rc _%%_rcname +#global _rcname rc1 +#global _rc _%%_rcname Name: votca-xtp Version: 1.4 -Release: 0.2%{?_rcname}%{?dist} +Release: 1%{?_rcname}%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -116,6 +116,9 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Sun Oct 30 2016 Christoph Junghans - 1.4-1 +- Update to 1.4 + * Mon Oct 03 2016 Christoph Junghans - 1.4-0.2rc1 - Changes from review (bug #1380540) From 9c7fcb88d2457e3f11711678c0c30a5a3bff829e Mon Sep 17 00:00:00 2001 From: Kalev Lember Date: Tue, 7 Feb 2017 16:20:16 +0100 Subject: [PATCH 03/52] Rebuilt for Boost 1.63 --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 8ccdde1..cce3f19 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -3,7 +3,7 @@ Name: votca-xtp Version: 1.4 -Release: 1%{?_rcname}%{?dist} +Release: 2%{?_rcname}%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -116,6 +116,9 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Tue Feb 07 2017 Kalev Lember - 1.4-2 +- Rebuilt for Boost 1.63 + * Sun Oct 30 2016 Christoph Junghans - 1.4-1 - Update to 1.4 From 774822ba5dc4a9dea850053ceec7268ebf017d7e Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Mon, 15 May 2017 20:46:39 +0000 Subject: [PATCH 04/52] - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index cce3f19..b7d1061 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -3,7 +3,7 @@ Name: votca-xtp Version: 1.4 -Release: 2%{?_rcname}%{?dist} +Release: 2%{?_rcname}%{?dist}.1 Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -116,6 +116,9 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Mon May 15 2017 Fedora Release Engineering - 1.4-2.1 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild + * Tue Feb 07 2017 Kalev Lember - 1.4-2 - Rebuilt for Boost 1.63 From d5af55c7e25d6b76d03a34eb5c3c9392518ce95b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bj=C3=B6rn=20Esser?= Date: Mon, 24 Jul 2017 14:41:26 +0200 Subject: [PATCH 05/52] Rebuilt for Boost 1.64 --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index b7d1061..9b69dad 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -3,7 +3,7 @@ Name: votca-xtp Version: 1.4 -Release: 2%{?_rcname}%{?dist}.1 +Release: 2%{?_rcname}%{?dist}.2 Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -116,6 +116,9 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Mon Jul 24 2017 Björn Esser - 1.4-2.2 +- Rebuilt for Boost 1.64 + * Mon May 15 2017 Fedora Release Engineering - 1.4-2.1 - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild From 5184a461ad768647c02b7d21ef72fc6176e16f2c Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Thu, 27 Jul 2017 21:25:33 +0000 Subject: [PATCH 06/52] - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 9b69dad..642d86e 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -3,7 +3,7 @@ Name: votca-xtp Version: 1.4 -Release: 2%{?_rcname}%{?dist}.2 +Release: 2%{?_rcname}%{?dist}.3 Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -116,6 +116,9 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Thu Jul 27 2017 Fedora Release Engineering - 1.4-2.3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild + * Mon Jul 24 2017 Björn Esser - 1.4-2.2 - Rebuilt for Boost 1.64 From 7dd037c64030c4b07d561355560b6c815accc1c6 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Thu, 3 Aug 2017 10:08:20 +0000 Subject: [PATCH 07/52] - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 642d86e..b6481f5 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -3,7 +3,7 @@ Name: votca-xtp Version: 1.4 -Release: 2%{?_rcname}%{?dist}.3 +Release: 2%{?_rcname}%{?dist}.4 Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -116,6 +116,9 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Thu Aug 03 2017 Fedora Release Engineering - 1.4-2.4 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild + * Thu Jul 27 2017 Fedora Release Engineering - 1.4-2.3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild From b12aab87772af6af44a5c6a6a2dc16b31e41707b Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 3 Sep 2017 21:18:03 -0600 Subject: [PATCH 08/52] Update to 1.4.1 (#1487881) --- .gitignore | 2 ++ sources | 4 ++-- votca-xtp.spec | 7 +++++-- 3 files changed, 9 insertions(+), 4 deletions(-) diff --git a/.gitignore b/.gitignore index 984c931..cbf7742 100644 --- a/.gitignore +++ b/.gitignore @@ -3,3 +3,5 @@ /votca-xtp-manual-1.4_rc1.pdf /votca-xtp-1.4.tar.gz /votca-xtp-manual-1.4.pdf +/votca-xtp-manual-1.4.1.pdf +/votca-xtp-1.4.1.tar.gz diff --git a/sources b/sources index 8f15637..0256aee 100644 --- a/sources +++ b/sources @@ -1,2 +1,2 @@ -3c5d497c70629f99ad306e683dad2cc4 votca-xtp-1.4.tar.gz -aa027985c9b70752f13d18136947f9ca votca-xtp-manual-1.4.pdf +SHA512 (votca-xtp-manual-1.4.1.pdf) = fdf1147f24785524f5e96020fcd29c32bbeef520eebf6afba32b59d7e777d586c452919478d2734c3f021e558b1147b945cdbc0833402be2b16e5af3a8e37f5f +SHA512 (votca-xtp-1.4.1.tar.gz) = 1a3f5df3dc9a7f532464ef84ff4f4f8e60b9495529f349ab5e496595e73fff8f4678b8276b2c5733dd3f692ca03220e7d0bc4a82163017572428c0d1dd5f91fd diff --git a/votca-xtp.spec b/votca-xtp.spec index b6481f5..ebe064a 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,8 +2,8 @@ #global _rc _%%_rcname Name: votca-xtp -Version: 1.4 -Release: 2%{?_rcname}%{?dist}.4 +Version: 1.4.1 +Release: 1%{?_rcname}%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -116,6 +116,9 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Sun Sep 03 2017 Christoph Junghans - 1.4.1-1 +- Update to 1.4.1 (#1487881) + * Thu Aug 03 2017 Fedora Release Engineering - 1.4-2.4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild From fceeb73f602ecf06797c1348f1e658d3f3a590bc Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 31 Jan 2018 08:48:36 -0700 Subject: [PATCH 09/52] Rebuilt for Boost 1.66 --- votca-xtp.spec | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index ebe064a..31ffcfb 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -3,7 +3,7 @@ Name: votca-xtp Version: 1.4.1 -Release: 1%{?_rcname}%{?dist} +Release: 1%{?_rcname}%{?dist}.1 Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -12,6 +12,7 @@ Source1: https://github.com/votca/xtp/releases/download/v%{version}%{?_rc BuildRequires: cmake BuildRequires: pkgconfig +BuildRequires: boost-devel BuildRequires: votca-csg-devel = %{version} Requires: %{name}-common = %{version}-%{release} @@ -116,6 +117,9 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Wed Jan 31 2018 Christoph Junghans - 1.4.1-1.1 +- Rebuilt for Boost 1.66 + * Sun Sep 03 2017 Christoph Junghans - 1.4.1-1 - Update to 1.4.1 (#1487881) From 713b6131a7b4b2d3bc37633d48cd53e8225aeda1 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Fri, 9 Feb 2018 20:40:15 +0000 Subject: [PATCH 10/52] - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 31ffcfb..18e8bc0 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -3,7 +3,7 @@ Name: votca-xtp Version: 1.4.1 -Release: 1%{?_rcname}%{?dist}.1 +Release: 1%{?_rcname}%{?dist}.2 Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -117,6 +117,9 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Fri Feb 09 2018 Fedora Release Engineering - 1.4.1-1.2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild + * Wed Jan 31 2018 Christoph Junghans - 1.4.1-1.1 - Rebuilt for Boost 1.66 From 9b25d4ea8fffc408d2a1979d77805451a5b0f46d Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 31 Jan 2018 09:06:26 -0700 Subject: [PATCH 11/52] Add 55.patch to fix build --- 55.patch | 31 +++++++++++++++++++++++++++++++ votca-xtp.spec | 4 ++++ 2 files changed, 35 insertions(+) create mode 100644 55.patch diff --git a/55.patch b/55.patch new file mode 100644 index 0000000..63fd488 --- /dev/null +++ b/55.patch @@ -0,0 +1,31 @@ +From f7c2c4cc7c3a7b6771a3da43f6f39529e4f55043 Mon Sep 17 00:00:00 2001 +From: Christoph Junghans +Date: Thu, 12 Oct 2017 16:11:36 -0600 +Subject: [PATCH] gaussian: fix compile with gcc-7 + +--- + src/libxtp/qmpackages/gaussian.cc | 4 ++-- + 1 file changed, 2 insertions(+), 2 deletions(-) + +diff --git a/src/libxtp/qmpackages/gaussian.cc b/src/libxtp/qmpackages/gaussian.cc +index 1d63443d..530d39d3 100644 +--- a/src/libxtp/qmpackages/gaussian.cc ++++ b/src/libxtp/qmpackages/gaussian.cc +@@ -1147,7 +1147,7 @@ namespace votca { + boost::iter_split(stringList, archive, boost::first_finder("\\\\")); + + list::iterator coord_block = stringList.begin(); +- advance(coord_block, 3); ++ std::advance(coord_block, 3); + + std::vector atom_block; + boost::algorithm::split(atom_block, *coord_block, boost::is_any_of("\\"), boost::algorithm::token_compress_on); +@@ -1181,7 +1181,7 @@ namespace votca { + } + + // get the QM energy out +- advance(coord_block, 1); ++ std::advance(coord_block, 1); + std::vector block; + std::vector energy; + boost::algorithm::split(block, *coord_block, boost::is_any_of("\\"), boost::algorithm::token_compress_on); diff --git a/votca-xtp.spec b/votca-xtp.spec index 18e8bc0..1e293ee 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -9,6 +9,8 @@ License: ASL 2.0 URL: http://www.votca.org Source0: https://github.com/votca/xtp/archive/v%{version}%{?_rc}.tar.gz#/%{name}-%{version}%{?_rc}.tar.gz Source1: https://github.com/votca/xtp/releases/download/v%{version}%{?_rc}/votca-xtp-manual-%{version}%{?_rc}.pdf +# PATCH-FIX-UPSTREAM - 55.patch - fix compile with gcc-7 +Patch0: https://github.com/votca/xtp/pull/55.patch BuildRequires: cmake BuildRequires: pkgconfig @@ -75,6 +77,7 @@ This package contains architecture independent documentation for VOTCA XTP. %prep %setup -qn xtp-%{version}%{?_rc} +%patch0 -p1 chmod -x src/tools/xtp_kmc_run.cc %build @@ -122,6 +125,7 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} * Wed Jan 31 2018 Christoph Junghans - 1.4.1-1.1 - Rebuilt for Boost 1.66 +- Add 55.patch * Sun Sep 03 2017 Christoph Junghans - 1.4.1-1 - Update to 1.4.1 (#1487881) From 9d37b94331f0e0ea56f03fe83abe459d35b703fc Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sat, 24 Feb 2018 18:32:49 -0700 Subject: [PATCH 12/52] added gcc-c++ as BuildRequires --- votca-xtp.spec | 1 + 1 file changed, 1 insertion(+) diff --git a/votca-xtp.spec b/votca-xtp.spec index 1e293ee..3a2d961 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -12,6 +12,7 @@ Source1: https://github.com/votca/xtp/releases/download/v%{version}%{?_rc # PATCH-FIX-UPSTREAM - 55.patch - fix compile with gcc-7 Patch0: https://github.com/votca/xtp/pull/55.patch +BuildRequires: gcc-c++ BuildRequires: cmake BuildRequires: pkgconfig BuildRequires: boost-devel From 611eae8d8c84cd350b85201202bb81d28a36a291 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sat, 14 Jul 2018 08:39:22 +0000 Subject: [PATCH 13/52] - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 3a2d961..469bc5a 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -3,7 +3,7 @@ Name: votca-xtp Version: 1.4.1 -Release: 1%{?_rcname}%{?dist}.2 +Release: 1%{?_rcname}%{?dist}.3 Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -121,6 +121,9 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Sat Jul 14 2018 Fedora Release Engineering - 1.4.1-1.3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild + * Fri Feb 09 2018 Fedora Release Engineering - 1.4.1-1.2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild From d5a779e7e1cedcb44c66bdb1fc5ed668b0b68a4b Mon Sep 17 00:00:00 2001 From: Igor Gnatenko Date: Tue, 22 Jan 2019 18:41:18 +0100 Subject: [PATCH 14/52] Remove obsolete ldconfig scriptlets References: https://fedoraproject.org/wiki/Changes/RemoveObsoleteScriptlets Signed-off-by: Igor Gnatenko --- votca-xtp.spec | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 469bc5a..fb9d8b2 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -96,8 +96,7 @@ sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_{basisset,update,update_exciton,t mkdir -p %{buildroot}%{_docdir}/%{name} cp %{S:1} %{buildroot}%{_docdir}/%{name} -%post libs -p /sbin/ldconfig -%postun libs -p /sbin/ldconfig +%ldconfig_scriptlets libs %files %{_bindir}/xtp_* From 30a3bdac6f0af8c3159fc79292e6fdee86d425b1 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sat, 2 Feb 2019 12:41:51 -0700 Subject: [PATCH 15/52] Version bump to v1.5 --- .gitignore | 2 ++ 55.patch | 31 ------------------------------- sources | 4 ++-- votca-xtp.spec | 30 ++++++++++++++++++------------ 4 files changed, 22 insertions(+), 45 deletions(-) delete mode 100644 55.patch diff --git a/.gitignore b/.gitignore index cbf7742..fdaa269 100644 --- a/.gitignore +++ b/.gitignore @@ -5,3 +5,5 @@ /votca-xtp-manual-1.4.pdf /votca-xtp-manual-1.4.1.pdf /votca-xtp-1.4.1.tar.gz +/votca-xtp-1.5.tar.gz +/votca-xtp-manual-1.5.pdf diff --git a/55.patch b/55.patch deleted file mode 100644 index 63fd488..0000000 --- a/55.patch +++ /dev/null @@ -1,31 +0,0 @@ -From f7c2c4cc7c3a7b6771a3da43f6f39529e4f55043 Mon Sep 17 00:00:00 2001 -From: Christoph Junghans -Date: Thu, 12 Oct 2017 16:11:36 -0600 -Subject: [PATCH] gaussian: fix compile with gcc-7 - ---- - src/libxtp/qmpackages/gaussian.cc | 4 ++-- - 1 file changed, 2 insertions(+), 2 deletions(-) - -diff --git a/src/libxtp/qmpackages/gaussian.cc b/src/libxtp/qmpackages/gaussian.cc -index 1d63443d..530d39d3 100644 ---- a/src/libxtp/qmpackages/gaussian.cc -+++ b/src/libxtp/qmpackages/gaussian.cc -@@ -1147,7 +1147,7 @@ namespace votca { - boost::iter_split(stringList, archive, boost::first_finder("\\\\")); - - list::iterator coord_block = stringList.begin(); -- advance(coord_block, 3); -+ std::advance(coord_block, 3); - - std::vector atom_block; - boost::algorithm::split(atom_block, *coord_block, boost::is_any_of("\\"), boost::algorithm::token_compress_on); -@@ -1181,7 +1181,7 @@ namespace votca { - } - - // get the QM energy out -- advance(coord_block, 1); -+ std::advance(coord_block, 1); - std::vector block; - std::vector energy; - boost::algorithm::split(block, *coord_block, boost::is_any_of("\\"), boost::algorithm::token_compress_on); diff --git a/sources b/sources index 0256aee..2916ed3 100644 --- a/sources +++ b/sources @@ -1,2 +1,2 @@ -SHA512 (votca-xtp-manual-1.4.1.pdf) = fdf1147f24785524f5e96020fcd29c32bbeef520eebf6afba32b59d7e777d586c452919478d2734c3f021e558b1147b945cdbc0833402be2b16e5af3a8e37f5f -SHA512 (votca-xtp-1.4.1.tar.gz) = 1a3f5df3dc9a7f532464ef84ff4f4f8e60b9495529f349ab5e496595e73fff8f4678b8276b2c5733dd3f692ca03220e7d0bc4a82163017572428c0d1dd5f91fd +SHA512 (votca-xtp-1.5.tar.gz) = 693f34004749edfbabcd0a19dc23b3de3c09858c7c0dfe1e420b92632397971e3687489c1074a489d4d2fd337ddc5749c419869db104c65736e7c01bf12cd140 +SHA512 (votca-xtp-manual-1.5.pdf) = 86079339de1cb6e3d0487ad816e86deebe6a1bddcac1f06801e3f94eca2e19b30ec61b286f13429e257aa152129f5dbb4bbbc88ac9d58bf1a9aeb1c3f430d3e0 diff --git a/votca-xtp.spec b/votca-xtp.spec index fb9d8b2..ca14433 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,18 +2,20 @@ #global _rc _%%_rcname Name: votca-xtp -Version: 1.4.1 -Release: 1%{?_rcname}%{?dist}.3 +Version: 1.5 +Release: 1%{?_rcname}%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org Source0: https://github.com/votca/xtp/archive/v%{version}%{?_rc}.tar.gz#/%{name}-%{version}%{?_rc}.tar.gz Source1: https://github.com/votca/xtp/releases/download/v%{version}%{?_rc}/votca-xtp-manual-%{version}%{?_rc}.pdf -# PATCH-FIX-UPSTREAM - 55.patch - fix compile with gcc-7 -Patch0: https://github.com/votca/xtp/pull/55.patch BuildRequires: gcc-c++ -BuildRequires: cmake +BuildRequires: cmake3 +BuildRequires: eigen3-devel +BuildRequires: libxc-devel +BuildRequires: ceres-solver-devel +BuildRequires: hdf5-devel BuildRequires: pkgconfig BuildRequires: boost-devel BuildRequires: votca-csg-devel = %{version} @@ -78,31 +80,30 @@ This package contains architecture independent documentation for VOTCA XTP. %prep %setup -qn xtp-%{version}%{?_rc} -%patch0 -p1 -chmod -x src/tools/xtp_kmc_run.cc %build mkdir %{_target_platform} pushd %{_target_platform} -#save some memory using -O1 and -j1 -%{cmake} .. -DLIB=%{_lib} -DCMAKE_BUILD_TYPE=Release -DCMAKE_CXX_FLAGS_RELEASE="-DNDEBUG -O1" -%define _smp_mflags -j1 +%{cmake3} .. -DCMAKE_BUILD_TYPE=Release -DENABLE_TESTING=ON %make_build %install %make_install -C%{_target_platform} -sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_{basisset,update,update_exciton,testsuite} +sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_{basisset,update_exciton} mkdir -p %{buildroot}%{_docdir}/%{name} cp %{S:1} %{buildroot}%{_docdir}/%{name} +%check +make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 + %ldconfig_scriptlets libs %files %{_bindir}/xtp_* %files doc -%doc CHANGELOG.md NOTICE README +%doc CHANGELOG.md NOTICE README.md %license LICENSE.md %{_docdir}/%{name} @@ -120,6 +121,11 @@ cp %{S:1} %{buildroot}%{_docdir}/%{name} %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Sat Feb 02 2019 Christoph Junghans - 1.5-1 +- Version bump to v1.5 (bug #1667602) +- drop 55.patch, merged upstream +- Fix FTBFS (bug #1606654) + * Sat Jul 14 2018 Fedora Release Engineering - 1.4.1-1.3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild From b2c80f8ada84c910af12af704ea117ff45abb16a Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sun, 3 Feb 2019 11:26:54 +0000 Subject: [PATCH 16/52] - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index ca14433..2b36cd9 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -3,7 +3,7 @@ Name: votca-xtp Version: 1.5 -Release: 1%{?_rcname}%{?dist} +Release: 1%{?_rcname}%{?dist}.1 Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -121,6 +121,9 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Sun Feb 03 2019 Fedora Release Engineering - 1.5-1.1 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild + * Sat Feb 02 2019 Christoph Junghans - 1.5-1 - Version bump to v1.5 (bug #1667602) - drop 55.patch, merged upstream From 48fd890ae4504c57a831534b74568cd8cdd08a3b Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 3 Feb 2019 08:45:21 -0700 Subject: [PATCH 17/52] add epel7 fixes --- votca-xtp.spec | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index ca14433..469d98a 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -80,10 +80,16 @@ This package contains architecture independent documentation for VOTCA XTP. %prep %setup -qn xtp-%{version}%{?_rc} +%if 0%{?rhel} +sed -i '/Boost/s/1.57.0/1.53.0/' src/tests/CMakeLists.txt CMakeLists.txt +%endif %build mkdir %{_target_platform} pushd %{_target_platform} +%if 0%{?rhel} +export CXXFLAGS="%optflags -DBOOST_NO_CXX11_SCOPED_ENUMS" +%endif %{cmake3} .. -DCMAKE_BUILD_TYPE=Release -DENABLE_TESTING=ON %make_build @@ -95,7 +101,15 @@ mkdir -p %{buildroot}%{_docdir}/%{name} cp %{S:1} %{buildroot}%{_docdir}/%{name} %check -make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 +%if 0%{?rhel} +# some bug in old boost regex +%global testargs ARGS='-E \\(unit_test_espfit\\|unit_test_orbitals\\|unit_test_qmstate\\)' +%ifarch ppc64le +# Boost testing broken on ppc64le +%global testargs ARGS='-E .' +%endif +%endif +make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testargs}} %ldconfig_scriptlets libs From af3e5f1d347cec6874d2702305db95515309937d Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 3 Feb 2019 10:32:26 -0700 Subject: [PATCH 18/52] fix python shebang --- votca-xtp.spec | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 596e198..5d2f70e 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -95,7 +95,7 @@ export CXXFLAGS="%optflags -DBOOST_NO_CXX11_SCOPED_ENUMS" %install %make_install -C%{_target_platform} -sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_{basisset,update_exciton} +sed -i -e '1s@env python@python2@' %{buildroot}/%{_bindir}/xtp_* mkdir -p %{buildroot}%{_docdir}/%{name} cp %{S:1} %{buildroot}%{_docdir}/%{name} From 39eb30ea02a350571aef7f0fe070e34e8c742c93 Mon Sep 17 00:00:00 2001 From: Orion Poplawski Date: Sat, 16 Mar 2019 09:02:15 -0600 Subject: [PATCH 19/52] Rebuild for hdf5 1.10.5 --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 5d2f70e..3248c0b 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -3,7 +3,7 @@ Name: votca-xtp Version: 1.5 -Release: 1%{?_rcname}%{?dist}.1 +Release: 1%{?_rcname}%{?dist}.2 Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -135,6 +135,9 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testarg %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Tue Mar 12 2019 Orion Poplawski - 1.5-1.2 +- Rebuild for hdf5 1.10.5 + * Sun Feb 03 2019 Fedora Release Engineering - 1.5-1.1 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild From f406372bc5692a482f6274384931e04cd064703e Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sat, 27 Jul 2019 03:11:01 +0000 Subject: [PATCH 20/52] - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 3248c0b..b758c94 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -3,7 +3,7 @@ Name: votca-xtp Version: 1.5 -Release: 1%{?_rcname}%{?dist}.2 +Release: 1%{?_rcname}%{?dist}.3 Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -135,6 +135,9 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testarg %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Sat Jul 27 2019 Fedora Release Engineering - 1.5-1.3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild + * Tue Mar 12 2019 Orion Poplawski - 1.5-1.2 - Rebuild for hdf5 1.10.5 From 0c186b9f6fdb31861d1d5f0fd376cf178d0ab1ea Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 21 Nov 2019 18:02:57 -0700 Subject: [PATCH 21/52] Version bump to 1.5.1 (bug #1774855) --- .gitignore | 2 ++ sources | 4 ++-- votca-xtp.spec | 7 +++++-- 3 files changed, 9 insertions(+), 4 deletions(-) diff --git a/.gitignore b/.gitignore index fdaa269..cf14ff7 100644 --- a/.gitignore +++ b/.gitignore @@ -7,3 +7,5 @@ /votca-xtp-1.4.1.tar.gz /votca-xtp-1.5.tar.gz /votca-xtp-manual-1.5.pdf +/votca-xtp-manual-1.5.1.pdf +/votca-xtp-1.5.1.tar.gz diff --git a/sources b/sources index 2916ed3..2ffbc77 100644 --- a/sources +++ b/sources @@ -1,2 +1,2 @@ -SHA512 (votca-xtp-1.5.tar.gz) = 693f34004749edfbabcd0a19dc23b3de3c09858c7c0dfe1e420b92632397971e3687489c1074a489d4d2fd337ddc5749c419869db104c65736e7c01bf12cd140 -SHA512 (votca-xtp-manual-1.5.pdf) = 86079339de1cb6e3d0487ad816e86deebe6a1bddcac1f06801e3f94eca2e19b30ec61b286f13429e257aa152129f5dbb4bbbc88ac9d58bf1a9aeb1c3f430d3e0 +SHA512 (votca-xtp-manual-1.5.1.pdf) = b410ddad0566933a2c9ad386fb6f4df0e71b316a84bce8c841e94df8f438959f0967ade63d1146549d453c2ecdb48e3d8b1fd147e53888e1717c6db3d07ba061 +SHA512 (votca-xtp-1.5.1.tar.gz) = 8fb6891e84d4d685e26287344554b705c607e7cb9f497c00ac9cd8328e50210c56706abdb7004b83d4addbfbc7b35c3526b4feabf75f681362b3b7a39c54b668 diff --git a/votca-xtp.spec b/votca-xtp.spec index b758c94..2d0712e 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,8 +2,8 @@ #global _rc _%%_rcname Name: votca-xtp -Version: 1.5 -Release: 1%{?_rcname}%{?dist}.3 +Version: 1.5.1 +Release: 1%{?_rcname}%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -135,6 +135,9 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testarg %{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Fri Nov 22 2019 Christoph Junghans - 1.5.1-1 +- Version bump to 1.5.1 (bug #1774855) + * Sat Jul 27 2019 Fedora Release Engineering - 1.5-1.3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild From 270f030fc9ac9f9b966259aaa2c5898e2c730968 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 21 Nov 2019 18:05:33 -0700 Subject: [PATCH 22/52] fix python shebang --- votca-xtp.spec | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 2d0712e..56692eb 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -95,7 +95,7 @@ export CXXFLAGS="%optflags -DBOOST_NO_CXX11_SCOPED_ENUMS" %install %make_install -C%{_target_platform} -sed -i -e '1s@env python@python2@' %{buildroot}/%{_bindir}/xtp_* +sed -i -e '1s@env @@' %{buildroot}/%{_bindir}/xtp_* mkdir -p %{buildroot}%{_docdir}/%{name} cp %{S:1} %{buildroot}%{_docdir}/%{name} From 4a67a87cd14bf2df6e1b3ffdfea9396c3ceed65e Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 5 Dec 2019 14:06:00 -0700 Subject: [PATCH 23/52] Version bump to 1.6_rc1 (bug #1779897) --- .gitignore | 1 + sources | 3 +-- votca-xtp.spec | 61 +++++++++++++++++--------------------------------- 3 files changed, 22 insertions(+), 43 deletions(-) diff --git a/.gitignore b/.gitignore index cf14ff7..be8b55e 100644 --- a/.gitignore +++ b/.gitignore @@ -9,3 +9,4 @@ /votca-xtp-manual-1.5.pdf /votca-xtp-manual-1.5.1.pdf /votca-xtp-1.5.1.tar.gz +/votca-xtp-1.6_rc1.tar.gz diff --git a/sources b/sources index 2ffbc77..fbd5acd 100644 --- a/sources +++ b/sources @@ -1,2 +1 @@ -SHA512 (votca-xtp-manual-1.5.1.pdf) = b410ddad0566933a2c9ad386fb6f4df0e71b316a84bce8c841e94df8f438959f0967ade63d1146549d453c2ecdb48e3d8b1fd147e53888e1717c6db3d07ba061 -SHA512 (votca-xtp-1.5.1.tar.gz) = 8fb6891e84d4d685e26287344554b705c607e7cb9f497c00ac9cd8328e50210c56706abdb7004b83d4addbfbc7b35c3526b4feabf75f681362b3b7a39c54b668 +SHA512 (votca-xtp-1.6_rc1.tar.gz) = 0b54eddcf944967b1d41f75f4887eba9edc3be18b94d319e93e795a24f58a2877d7f60afd806290eacb41d329d1b1206ebaab83874d6be2d5b026f06dbc19dfd diff --git a/votca-xtp.spec b/votca-xtp.spec index 56692eb..aa10aea 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,28 +1,32 @@ -#global _rcname rc1 -#global _rc _%%_rcname +%global _rcname rc1 +%global _rc _%%_rcname Name: votca-xtp -Version: 1.5.1 +Version: 1.6 +%global sover 6 Release: 1%{?_rcname}%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org Source0: https://github.com/votca/xtp/archive/v%{version}%{?_rc}.tar.gz#/%{name}-%{version}%{?_rc}.tar.gz -Source1: https://github.com/votca/xtp/releases/download/v%{version}%{?_rc}/votca-xtp-manual-%{version}%{?_rc}.pdf BuildRequires: gcc-c++ BuildRequires: cmake3 BuildRequires: eigen3-devel BuildRequires: libxc-devel -BuildRequires: ceres-solver-devel BuildRequires: hdf5-devel +BuildRequires: fftw-devel BuildRequires: pkgconfig BuildRequires: boost-devel BuildRequires: votca-csg-devel = %{version} +BuildRequires: votca-csg = %{version} Requires: %{name}-common = %{version}-%{release} Requires: %{name}-libs%{_isa} = %{version}-%{release} +# https://github.com/votca/xtp/issues/339 +ExcludeArch: armv7hl i686 + %description Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is a package intended to reduce the amount of routine work when doing systematic @@ -66,60 +70,33 @@ coarse-graining of various systems. The core is written in C++. This package contains architecture independent data files for VOTCA XTP. -%package doc -Summary: Architecture independent doc files for VOTCA XTP -BuildArch: noarch -Requires: votca-csg-common = %{version} - -%description doc -Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is -a package intended to reduce the amount of routine work when doing systematic -coarse-graining of various systems. The core is written in C++. - -This package contains architecture independent documentation for VOTCA XTP. - %prep %setup -qn xtp-%{version}%{?_rc} -%if 0%{?rhel} -sed -i '/Boost/s/1.57.0/1.53.0/' src/tests/CMakeLists.txt CMakeLists.txt -%endif %build mkdir %{_target_platform} pushd %{_target_platform} -%if 0%{?rhel} -export CXXFLAGS="%optflags -DBOOST_NO_CXX11_SCOPED_ENUMS" -%endif %{cmake3} .. -DCMAKE_BUILD_TYPE=Release -DENABLE_TESTING=ON %make_build %install %make_install -C%{_target_platform} -sed -i -e '1s@env @@' %{buildroot}/%{_bindir}/xtp_* - -mkdir -p %{buildroot}%{_docdir}/%{name} -cp %{S:1} %{buildroot}%{_docdir}/%{name} %check -%if 0%{?rhel} -# some bug in old boost regex -%global testargs ARGS='-E \\(unit_test_espfit\\|unit_test_orbitals\\|unit_test_qmstate\\)' -%ifarch ppc64le -# Boost testing broken on ppc64le -%global testargs ARGS='-E .' -%endif +%ifarch s390x +# https://github.com/votca/xtp/issues/340 +%global testargs ARGS='-E \\(unit_test_statetracker\\|unit_test_segment\\|unit_test_gw\\)' +%else +# https://github.com/votca/xtp/issues/338 +%global testargs ARGS='-E \\(unit_test_statetracker\\|unit_test_segment\\)' %endif make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testargs}} %ldconfig_scriptlets libs %files -%{_bindir}/xtp_* - -%files doc %doc CHANGELOG.md NOTICE README.md -%license LICENSE.md -%{_docdir}/%{name} +%{_bindir}/xtp_* %files common %license LICENSE.md @@ -127,14 +104,16 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testarg %files libs %license LICENSE.md -%{_libdir}/libvotca_xtp.so.* +%{_libdir}/libvotca_xtp.so.%{sover} %files devel %{_includedir}/votca/xtp/ %{_libdir}/libvotca_xtp.so -%{_libdir}/pkgconfig/libvotca_xtp.pc %changelog +* Thu Dec 05 2019 Christoph Junghans - 1.6-1 +- Version bump to 1.6_rc1 (bug #1779897) + * Fri Nov 22 2019 Christoph Junghans - 1.5.1-1 - Version bump to 1.5.1 (bug #1774855) From ea5a8cc7b65c327b8a164f37447d1c2ecef6f5b3 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 13 Dec 2019 15:23:15 -0700 Subject: [PATCH 24/52] fix 32bit builds --- 345.patch | 56 +++++ 347.patch | 385 +++++++++++++++++++++++++++++++++ disable-out-of-mem-tests.patch | 11 + votca-xtp.spec | 26 ++- 4 files changed, 468 insertions(+), 10 deletions(-) create mode 100644 345.patch create mode 100644 347.patch create mode 100644 disable-out-of-mem-tests.patch diff --git a/345.patch b/345.patch new file mode 100644 index 0000000..544a8ce --- /dev/null +++ b/345.patch @@ -0,0 +1,56 @@ +From f3d2b33ed8162f1aeceb8255bb2c22e8c141021a Mon Sep 17 00:00:00 2001 +From: Jens +Date: Mon, 9 Dec 2019 18:32:51 +0100 +Subject: [PATCH] do not read empty vectors + +--- + include/votca/xtp/checkpointreader.h | 9 +++++++++ + src/libxtp/dftcoupling.cc | 1 - + 2 files changed, 9 insertions(+), 1 deletion(-) + +diff --git a/include/votca/xtp/checkpointreader.h b/include/votca/xtp/checkpointreader.h +index 31f6bde58..f8893a7d9 100644 +--- a/include/votca/xtp/checkpointreader.h ++++ b/include/votca/xtp/checkpointreader.h +@@ -167,6 +167,9 @@ class CheckpointReader { + hsize_t matCols = dims[1]; + + matrix.derived().resize(matRows, matCols); ++ if (matrix.size() == 0) { ++ return; ++ } + + hsize_t matColSize = matrix.derived().outerStride(); + +@@ -205,6 +208,9 @@ class CheckpointReader { + dp.getSimpleExtentDims(dims, nullptr); + + v.resize(dims[0]); ++ if (v.empty()) { ++ return; ++ } + try { + dataset.read(&(v[0]), *dataType); + } catch (H5::Exception&) { +@@ -227,6 +233,9 @@ class CheckpointReader { + dp.getSimpleExtentDims(dims, nullptr); + + std::vector temp(dims[0]); ++ if (temp.empty()) { ++ return; ++ } + try { + dataset.read(temp.data(), *dataType); + } catch (H5::Exception&) { +diff --git a/src/libxtp/dftcoupling.cc b/src/libxtp/dftcoupling.cc +index 0aa1ee913..8f5d16371 100644 +--- a/src/libxtp/dftcoupling.cc ++++ b/src/libxtp/dftcoupling.cc +@@ -21,7 +21,6 @@ + #include + + #include +-#include + #include + + namespace votca { diff --git a/347.patch b/347.patch new file mode 100644 index 0000000..6f36f1a --- /dev/null +++ b/347.patch @@ -0,0 +1,385 @@ +From 92d357ce55b903bc2f72b7993a2806b3ef86a39a Mon Sep 17 00:00:00 2001 +From: Jens +Date: Tue, 10 Dec 2019 18:16:42 +0100 +Subject: [PATCH 1/6] converted long to votca::Index + +--- + include/votca/xtp/bseoperator_btda.h | 2 +- + include/votca/xtp/dipoledipoleinteraction.h | 2 +- + src/libxtp/davidsonsolver.cc | 2 +- + src/libxtp/kmccalculator.cc | 2 +- + src/libxtp/matrixfreeoperator.cc | 4 ++-- + src/libxtp/md2qmengine.cc | 4 ++-- + src/libxtp/segmentmapper.cc | 26 ++++++++++----------- + 7 files changed, 21 insertions(+), 21 deletions(-) + +diff --git a/include/votca/xtp/bseoperator_btda.h b/include/votca/xtp/bseoperator_btda.h +index 24dc275a8..c36f5b1bc 100644 +--- a/include/votca/xtp/bseoperator_btda.h ++++ b/include/votca/xtp/bseoperator_btda.h +@@ -46,7 +46,7 @@ class HamiltonianOperator + // Required typedefs, constants, and method: + using Scalar = double; + using RealScalar = double; +- using StorageIndex = long; ++ using StorageIndex = votca::Index; + enum { + ColsAtCompileTime = Eigen::Dynamic, + MaxColsAtCompileTime = Eigen::Dynamic, +diff --git a/include/votca/xtp/dipoledipoleinteraction.h b/include/votca/xtp/dipoledipoleinteraction.h +index a4f5d0f09..14fea937f 100644 +--- a/include/votca/xtp/dipoledipoleinteraction.h ++++ b/include/votca/xtp/dipoledipoleinteraction.h +@@ -43,7 +43,7 @@ class DipoleDipoleInteraction + // Required typedefs, constants, and method: + using Scalar = double; + using RealScalar = double; +- using StorageIndex = long; ++ using StorageIndex = votca::Index; + enum { + ColsAtCompileTime = Eigen::Dynamic, + MaxColsAtCompileTime = Eigen::Dynamic, +diff --git a/src/libxtp/davidsonsolver.cc b/src/libxtp/davidsonsolver.cc +index e939ade41..0acb194c5 100644 +--- a/src/libxtp/davidsonsolver.cc ++++ b/src/libxtp/davidsonsolver.cc +@@ -185,7 +185,7 @@ void DavidsonSolver::set_size_update(std::string update_size) { + } + } + +-long DavidsonSolver::getSizeUpdate(Index neigen) const { ++Index DavidsonSolver::getSizeUpdate(Index neigen) const { + Index size_update; + switch (this->_davidson_update) { + case UPDATE::MIN: +diff --git a/src/libxtp/kmccalculator.cc b/src/libxtp/kmccalculator.cc +index be579cd3f..8538cdd1e 100644 +--- a/src/libxtp/kmccalculator.cc ++++ b/src/libxtp/kmccalculator.cc +@@ -94,7 +94,7 @@ void KMCCalculator::LoadGraph(Topology& top) { + _nodes[pair->Seg2()->getId()].AddEventfromQmPair(*pair, _nodes, + rates.rate21); + } +- _RandomVariable.setMaxInt(long(_nodes.size())); ++ _RandomVariable.setMaxInt(Index(_nodes.size())); + cout << " Rates for " << _nodes.size() << " sites are computed." << endl; + WriteRatestoFile(_ratefile, nblist); + +diff --git a/src/libxtp/matrixfreeoperator.cc b/src/libxtp/matrixfreeoperator.cc +index 9221d59f2..9a7d1b894 100644 +--- a/src/libxtp/matrixfreeoperator.cc ++++ b/src/libxtp/matrixfreeoperator.cc +@@ -26,7 +26,7 @@ Eigen::RowVectorXd MatrixFreeOperator::OperatorRow(Index) const { + return Eigen::RowVectorXd::Zero(0); + } + +-Eigen::MatrixXd MatrixFreeOperator::OperatorBlock(long, long) const { ++Eigen::MatrixXd MatrixFreeOperator::OperatorBlock(Index, Index) const { + return Eigen::MatrixXd::Zero(0, 0); + } + +@@ -89,7 +89,7 @@ Eigen::MatrixXd MatrixFreeOperator::get_full_matrix() const { + } + + // get the size +-long MatrixFreeOperator::size() const { return this->_size; } ++Index MatrixFreeOperator::size() const { return this->_size; } + + // set the size + void MatrixFreeOperator::set_size(Index size) { this->_size = size; } +diff --git a/src/libxtp/md2qmengine.cc b/src/libxtp/md2qmengine.cc +index e63b8912d..fac371402 100644 +--- a/src/libxtp/md2qmengine.cc ++++ b/src/libxtp/md2qmengine.cc +@@ -69,7 +69,7 @@ void Md2QmEngine::CheckMappingFile(tools::Property& topology_map) const { + } + } + +-long Md2QmEngine::DetermineAtomNumOffset( ++Index Md2QmEngine::DetermineAtomNumOffset( + const csg::Molecule* mol, const std::vector& atom_ids_map) const { + std::vector IDs; + IDs.reserve(mol->BeadCount()); +@@ -132,7 +132,7 @@ Topology Md2QmEngine::map(const csg::Topology& top) const { + xtptop.setBox(top.getBox() * tools::conv::nm2bohr, top.getBoxType()); + + // which segmentname does an atom belong to molname atomid +- std::map > MolToSegMap; ++ std::map > MolToSegMap; + + // which atomids belong to molname + std::map > MolToAtomIds; +diff --git a/src/libxtp/segmentmapper.cc b/src/libxtp/segmentmapper.cc +index 2422ad62b..074ab93f9 100644 +--- a/src/libxtp/segmentmapper.cc ++++ b/src/libxtp/segmentmapper.cc +@@ -229,7 +229,7 @@ void SegmentMapper::LoadMappingFile(const std::string& mapfile) { + } + + template +-std::pair SegmentMapper::StringToMapIndex( ++std::pair SegmentMapper::StringToMapIndex( + const std::string& map_string) const { + tools::Tokenizer tok(map_string, ":"); + std::vector result = tok.ToVector(); +@@ -237,10 +237,10 @@ std::pair SegmentMapper::StringToMapIndex( + throw std::runtime_error("Entry " + map_string + + " is not properly formatted."); + } +- return std::pair(std::stoi(result[0]), result[1]); ++ return std::pair(std::stoi(result[0]), result[1]); + } + template +-std::pair SegmentMapper::StringToMDIndex( ++std::pair SegmentMapper::StringToMDIndex( + const std::string& md_string) const { + tools::Tokenizer tok(md_string, ":"); + std::vector result = tok.ToVector(); +@@ -255,18 +255,18 @@ std::pair SegmentMapper::StringToMDIndex( + throw std::runtime_error("Atom entry " + md_string + + " is not well formatted"); + } +- return std::pair(atomid, result[1]); ++ return std::pair(atomid, result[1]); + } + + template +-std::pair SegmentMapper::CalcAtomIdRange( ++std::pair SegmentMapper::CalcAtomIdRange( + const std::vector& seg) const { + Index max_res_id = *std::max_element(seg.begin(), seg.end()); + Index min_res_id = *std::min_element(seg.begin(), seg.end()); +- return std::pair(min_res_id, max_res_id); ++ return std::pair(min_res_id, max_res_id); + } + template +-std::pair SegmentMapper::CalcAtomIdRange( ++std::pair SegmentMapper::CalcAtomIdRange( + const Segment& seg) const { + Index max_res_id = std::max_element(seg.begin(), seg.end(), + [](const Atom& a, const Atom& b) { +@@ -279,7 +279,7 @@ std::pair SegmentMapper::CalcAtomIdRange( + return a.getId() < b.getId(); + }) + ->getId(); +- return std::pair(min_res_id, max_res_id); ++ return std::pair(min_res_id, max_res_id); + } + + template +@@ -294,7 +294,7 @@ void SegmentMapper::PlaceMapAtomonMD( + } + + template +-long SegmentMapper::FindVectorIndexFromAtomId( ++Index SegmentMapper::FindVectorIndexFromAtomId( + Index atomid, const std::vector& fragment_mapatoms) const { + Index i = 0; + for (; i < Index(fragment_mapatoms.size()); i++) { +@@ -415,7 +415,7 @@ AtomContainer SegmentMapper::map( + "Could not find a Segment of name: " + seg.getType() + " in mapfile."); + } + Seginfo seginfo = _segment_info.at(seg.getType()); +- if (long(seginfo.mdatoms.size()) != seg.size()) { ++ if (Index(seginfo.mdatoms.size()) != seg.size()) { + throw std::runtime_error( + "Segment '" + seg.getType() + + "' does not contain the same number of atoms as mapping file: " + +@@ -423,8 +423,8 @@ AtomContainer SegmentMapper::map( + std::to_string(seg.size())); + } + +- std::pair minmax_map = seginfo.minmax; +- std::pair minmax = CalcAtomIdRange(seg); ++ std::pair minmax_map = seginfo.minmax; ++ std::pair minmax = CalcAtomIdRange(seg); + + if ((minmax_map.first - minmax_map.second) != + (minmax.first - minmax.second)) { +@@ -442,7 +442,7 @@ AtomContainer SegmentMapper::map( + AtomContainer Result(seg.getType(), seg.getId()); + Result.LoadFromFile(coordfilename); + +- if (long(seginfo.mapatoms.size()) != Result.size()) { ++ if (Index(seginfo.mapatoms.size()) != Result.size()) { + throw std::runtime_error( + _mapatom_xml.at("tag") + "Segment '" + seg.getType() + + "' does not contain the same number of atoms as mapping file: " + + +From 4088885e4d32ddaa8d93f76d7d42fff7ba756852 Mon Sep 17 00:00:00 2001 +From: Jens +Date: Tue, 10 Dec 2019 20:35:30 +0100 +Subject: [PATCH 2/6] fix constants + +--- + .../numerical_integration/numerical_integrations.cc | 10 ++++++---- + 1 file changed, 6 insertions(+), 4 deletions(-) + +diff --git a/src/libxtp/numerical_integration/numerical_integrations.cc b/src/libxtp/numerical_integration/numerical_integrations.cc +index e2018c283..a35e871b5 100644 +--- a/src/libxtp/numerical_integration/numerical_integrations.cc ++++ b/src/libxtp/numerical_integration/numerical_integrations.cc +@@ -571,13 +571,15 @@ Index NumericalIntegration::UpdateOrder(LebedevGrid& sphericalgridofElement, + } else if ((r >= PruningIntervals[0]) && (r < PruningIntervals[1])) { + order = sphericalgridofElement.getOrderFromIndex(4); + } else if ((r >= PruningIntervals[1]) && (r < PruningIntervals[2])) { +- order = +- sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, 4l)); ++ constexpr Index maximum = 4; ++ order = sphericalgridofElement.getOrderFromIndex( ++ std::max(maxindex - 1, maximum)); + } else if ((r >= PruningIntervals[2]) && (r < PruningIntervals[3])) { + order = maxorder; + } else { +- order = +- sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, 1l)); ++ constexpr Index minimum = 1; ++ order = sphericalgridofElement.getOrderFromIndex( ++ std::max(maxindex - 1, minimum)); + } + } + return order; + +From 99a0caa43b1ccb46213685acb767e03d822a96d6 Mon Sep 17 00:00:00 2001 +From: Christoph Junghans +Date: Tue, 10 Dec 2019 17:17:55 -0700 +Subject: [PATCH 3/6] NWChem::WriteBackgroundCharges: long -> Index + +--- + src/libxtp/qmpackages/nwchem.cc | 2 +- + 1 file changed, 1 insertion(+), 1 deletion(-) + +diff --git a/src/libxtp/qmpackages/nwchem.cc b/src/libxtp/qmpackages/nwchem.cc +index 60ca41ce1..3c7854bed 100644 +--- a/src/libxtp/qmpackages/nwchem.cc ++++ b/src/libxtp/qmpackages/nwchem.cc +@@ -62,7 +62,7 @@ void NWChem::WriteChargeOption() { + } + } + +-long NWChem::WriteBackgroundCharges(ofstream& nw_file) { ++Index NWChem::WriteBackgroundCharges(ofstream& nw_file) { + + Index numberofcharges = 0; + boost::format fmt("%1$+1.7f %2$+1.7f %3$+1.7f %4$+1.7f"); + +From 2d126ef4cd5d9ef94dd8ca2ebca81921ab29c2f8 Mon Sep 17 00:00:00 2001 +From: Jens +Date: Wed, 11 Dec 2019 14:26:23 +0100 +Subject: [PATCH 4/6] another long + +--- + include/votca/xtp/segmentmapper.h | 2 +- + 1 file changed, 1 insertion(+), 1 deletion(-) + +diff --git a/include/votca/xtp/segmentmapper.h b/include/votca/xtp/segmentmapper.h +index 66f722850..da61a6aa1 100644 +--- a/include/votca/xtp/segmentmapper.h ++++ b/include/votca/xtp/segmentmapper.h +@@ -47,7 +47,7 @@ class SegmentMapper { + using mapAtom = typename std::iterator_traits< + typename AtomContainer::iterator>::value_type; + +- typedef std::pair atom_id; ++ typedef std::pair atom_id; + + struct FragInfo { + std::vector _weights; + +From 6345500a55fc90951e2bc790a8b7dfa93840c89a Mon Sep 17 00:00:00 2001 +From: Jens +Date: Wed, 11 Dec 2019 16:20:35 +0100 +Subject: [PATCH 5/6] more longs + +--- + include/votca/xtp/segmentmapper.h | 6 +++--- + src/libxtp/qmpackages/gaussian.cc | 6 +++--- + src/libxtp/symmetric_matrix.cc | 2 +- + 3 files changed, 7 insertions(+), 7 deletions(-) + +diff --git a/include/votca/xtp/segmentmapper.h b/include/votca/xtp/segmentmapper.h +index da61a6aa1..f717c0198 100644 +--- a/include/votca/xtp/segmentmapper.h ++++ b/include/votca/xtp/segmentmapper.h +@@ -57,7 +57,7 @@ class SegmentMapper { + }; + + struct Seginfo { +- std::pair minmax; ++ std::pair minmax; + std::vector mdatoms; + std::vector fragments; + bool map2md; +@@ -86,8 +86,8 @@ class SegmentMapper { + const std::vector& fragment_mdatoms) const; + + Logger& _log; +- std::pair CalcAtomIdRange(const Segment& seg) const; +- std::pair CalcAtomIdRange(const std::vector& seg) const; ++ std::pair CalcAtomIdRange(const Segment& seg) const; ++ std::pair CalcAtomIdRange(const std::vector& seg) const; + + atom_id StringToMapIndex(const std::string& map_string) const; + +diff --git a/src/libxtp/qmpackages/gaussian.cc b/src/libxtp/qmpackages/gaussian.cc +index b3f9fed6d..eb91c4a9b 100644 +--- a/src/libxtp/qmpackages/gaussian.cc ++++ b/src/libxtp/qmpackages/gaussian.cc +@@ -515,8 +515,8 @@ void Gaussian::CleanUp() { + * Reads in the MO coefficients from a GAUSSIAN fort.7 file + */ + bool Gaussian::ParseMOsFile(Orbitals& orbitals) { +- std::map > coefficients; +- std::map energies; ++ std::map > coefficients; ++ std::map energies; + + std::string line; + Index levels = 0; +@@ -576,7 +576,7 @@ bool Gaussian::ParseMOsFile(Orbitals& orbitals) { + + // some sanity checks + XTP_LOG(Log::info, *_pLog) << "Energy levels: " << levels << flush; +- std::map >::iterator iter = coefficients.begin(); ++ std::map >::iterator iter = coefficients.begin(); + basis_size = Index(iter->second.size()); + + for (const auto& row : coefficients) { +diff --git a/src/libxtp/symmetric_matrix.cc b/src/libxtp/symmetric_matrix.cc +index 68aeb3fe8..0a5e6a0ef 100644 +--- a/src/libxtp/symmetric_matrix.cc ++++ b/src/libxtp/symmetric_matrix.cc +@@ -121,7 +121,7 @@ Eigen::MatrixXd Symmetric_Matrix::UpperMatrix() const { + return result; + } + +-long Symmetric_Matrix::index(Index i, Index j) const { ++Index Symmetric_Matrix::index(Index i, Index j) const { + Index index; + if (i >= j) { + index = (i * (i + 1)) / 2 + j; + +From 798e28beafe667e1d34a863c10a1c679afc92985 Mon Sep 17 00:00:00 2001 +From: Christoph Junghans +Date: Wed, 11 Dec 2019 09:00:13 -0700 +Subject: [PATCH 6/6] threecenter_rep: Index fix + +--- + src/libxtp/threecenter_rep.cc | 3 ++- + 1 file changed, 2 insertions(+), 1 deletion(-) + +diff --git a/src/libxtp/threecenter_rep.cc b/src/libxtp/threecenter_rep.cc +index bde5201bd..f77b55198 100644 +--- a/src/libxtp/threecenter_rep.cc ++++ b/src/libxtp/threecenter_rep.cc +@@ -141,8 +141,9 @@ bool TCMatrix::FillThreeCenterRepBlock(Eigen::Tensor& threec_block, + const Eigen::Vector3d wmp = W - P; + const Eigen::Vector3d wmc = W - pos_gamma; + ++ constexpr Index maximum = 2; + Eigen::Tensor R_temp(ncombined, ngamma, +- std::max(2l, mmax + 1)); ++ std::max(maximum, mmax + 1)); + R_temp.setZero(); + + const Eigen::VectorXd FmT = AOTransform::XIntegrate(mmax + 1, U); diff --git a/disable-out-of-mem-tests.patch b/disable-out-of-mem-tests.patch new file mode 100644 index 0000000..d725980 --- /dev/null +++ b/disable-out-of-mem-tests.patch @@ -0,0 +1,11 @@ +--- xtp-1.6_rc1/src/tests/CMakeLists.txt.orig 2019-12-12 16:19:54.861949296 -0700 ++++ xtp-1.6_rc1/src/tests/CMakeLists.txt 2019-12-12 16:20:07.454059121 -0700 +@@ -34,7 +34,7 @@ + list(APPEND test_cases test_rpa_h2p) + list(APPEND test_cases test_segment) + list(APPEND test_cases test_aoshell) +- list(APPEND test_cases test_sphere_lebedev_rule) ++# list(APPEND test_cases test_sphere_lebedev_rule) + list(APPEND test_cases test_sphere_lebedev_rule_fine) + list(APPEND test_cases test_sphere_lebedev_rule_xfine) + list(APPEND test_cases test_statetracker) diff --git a/votca-xtp.spec b/votca-xtp.spec index aa10aea..a004dd1 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -4,11 +4,14 @@ Name: votca-xtp Version: 1.6 %global sover 6 -Release: 1%{?_rcname}%{?dist} +Release: 0.2%{?_rcname}%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org Source0: https://github.com/votca/xtp/archive/v%{version}%{?_rc}.tar.gz#/%{name}-%{version}%{?_rc}.tar.gz +Patch0: https://github.com/votca/xtp/pull/345.patch +Patch1: https://github.com/votca/xtp/pull/347.patch +Patch2: disable-out-of-mem-tests.patch BuildRequires: gcc-c++ BuildRequires: cmake3 @@ -24,9 +27,6 @@ BuildRequires: votca-csg = %{version} Requires: %{name}-common = %{version}-%{release} Requires: %{name}-libs%{_isa} = %{version}-%{release} -# https://github.com/votca/xtp/issues/339 -ExcludeArch: armv7hl i686 - %description Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is a package intended to reduce the amount of routine work when doing systematic @@ -72,6 +72,11 @@ This package contains architecture independent data files for VOTCA XTP. %prep %setup -qn xtp-%{version}%{?_rc} +%patch0 -p1 +%patch1 -p1 +%ifarch armv7hl i686 s390x +%patch2 -p1 +%endif %build mkdir %{_target_platform} @@ -83,12 +88,9 @@ pushd %{_target_platform} %make_install -C%{_target_platform} %check -%ifarch s390x +%ifarch armv7hl ppc64le s390x # https://github.com/votca/xtp/issues/340 -%global testargs ARGS='-E \\(unit_test_statetracker\\|unit_test_segment\\|unit_test_gw\\)' -%else -# https://github.com/votca/xtp/issues/338 -%global testargs ARGS='-E \\(unit_test_statetracker\\|unit_test_segment\\)' +%global testargs ARGS='-E unit_test_gw' %endif make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testargs}} @@ -111,7 +113,11 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testarg %{_libdir}/libvotca_xtp.so %changelog -* Thu Dec 05 2019 Christoph Junghans - 1.6-1 +* Thu Dec 12 2019 Christoph Junghans - 1.6-0.2rc1 +- Added upstream 347.patch to fix 32bit builds +- Added upstream 345.patch to fix failing tests + +* Thu Dec 05 2019 Christoph Junghans - 1.6-0.1rc1 - Version bump to 1.6_rc1 (bug #1779897) * Fri Nov 22 2019 Christoph Junghans - 1.5.1-1 From ff9e851d286090f0b7e5d9cc420a7d409f5ddd86 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Fri, 31 Jan 2020 03:23:15 +0000 Subject: [PATCH 25/52] - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index a004dd1..ea1f6b3 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -4,7 +4,7 @@ Name: votca-xtp Version: 1.6 %global sover 6 -Release: 0.2%{?_rcname}%{?dist} +Release: 0.3%{?_rcname}%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -113,6 +113,9 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testarg %{_libdir}/libvotca_xtp.so %changelog +* Fri Jan 31 2020 Fedora Release Engineering - 1.6-0.3rc1 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild + * Thu Dec 12 2019 Christoph Junghans - 1.6-0.2rc1 - Added upstream 347.patch to fix 32bit builds - Added upstream 345.patch to fix failing tests From 753d8b403e27fade343e3acfa074cd1240864dd3 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 10 Feb 2020 18:04:36 -0700 Subject: [PATCH 26/52] Version bump to 1.6~rc2 --- .gitignore | 1 + 345.patch | 56 ------- 347.patch | 385 ------------------------------------------------- 381.patch | 31 ++++ sources | 2 +- votca-xtp.spec | 31 ++-- 6 files changed, 45 insertions(+), 461 deletions(-) delete mode 100644 345.patch delete mode 100644 347.patch create mode 100644 381.patch diff --git a/.gitignore b/.gitignore index be8b55e..e4f5bde 100644 --- a/.gitignore +++ b/.gitignore @@ -10,3 +10,4 @@ /votca-xtp-manual-1.5.1.pdf /votca-xtp-1.5.1.tar.gz /votca-xtp-1.6_rc1.tar.gz +/votca-xtp-1.6_rc2.tar.gz diff --git a/345.patch b/345.patch deleted file mode 100644 index 544a8ce..0000000 --- a/345.patch +++ /dev/null @@ -1,56 +0,0 @@ -From f3d2b33ed8162f1aeceb8255bb2c22e8c141021a Mon Sep 17 00:00:00 2001 -From: Jens -Date: Mon, 9 Dec 2019 18:32:51 +0100 -Subject: [PATCH] do not read empty vectors - ---- - include/votca/xtp/checkpointreader.h | 9 +++++++++ - src/libxtp/dftcoupling.cc | 1 - - 2 files changed, 9 insertions(+), 1 deletion(-) - -diff --git a/include/votca/xtp/checkpointreader.h b/include/votca/xtp/checkpointreader.h -index 31f6bde58..f8893a7d9 100644 ---- a/include/votca/xtp/checkpointreader.h -+++ b/include/votca/xtp/checkpointreader.h -@@ -167,6 +167,9 @@ class CheckpointReader { - hsize_t matCols = dims[1]; - - matrix.derived().resize(matRows, matCols); -+ if (matrix.size() == 0) { -+ return; -+ } - - hsize_t matColSize = matrix.derived().outerStride(); - -@@ -205,6 +208,9 @@ class CheckpointReader { - dp.getSimpleExtentDims(dims, nullptr); - - v.resize(dims[0]); -+ if (v.empty()) { -+ return; -+ } - try { - dataset.read(&(v[0]), *dataType); - } catch (H5::Exception&) { -@@ -227,6 +233,9 @@ class CheckpointReader { - dp.getSimpleExtentDims(dims, nullptr); - - std::vector temp(dims[0]); -+ if (temp.empty()) { -+ return; -+ } - try { - dataset.read(temp.data(), *dataType); - } catch (H5::Exception&) { -diff --git a/src/libxtp/dftcoupling.cc b/src/libxtp/dftcoupling.cc -index 0aa1ee913..8f5d16371 100644 ---- a/src/libxtp/dftcoupling.cc -+++ b/src/libxtp/dftcoupling.cc -@@ -21,7 +21,6 @@ - #include - - #include --#include - #include - - namespace votca { diff --git a/347.patch b/347.patch deleted file mode 100644 index 6f36f1a..0000000 --- a/347.patch +++ /dev/null @@ -1,385 +0,0 @@ -From 92d357ce55b903bc2f72b7993a2806b3ef86a39a Mon Sep 17 00:00:00 2001 -From: Jens -Date: Tue, 10 Dec 2019 18:16:42 +0100 -Subject: [PATCH 1/6] converted long to votca::Index - ---- - include/votca/xtp/bseoperator_btda.h | 2 +- - include/votca/xtp/dipoledipoleinteraction.h | 2 +- - src/libxtp/davidsonsolver.cc | 2 +- - src/libxtp/kmccalculator.cc | 2 +- - src/libxtp/matrixfreeoperator.cc | 4 ++-- - src/libxtp/md2qmengine.cc | 4 ++-- - src/libxtp/segmentmapper.cc | 26 ++++++++++----------- - 7 files changed, 21 insertions(+), 21 deletions(-) - -diff --git a/include/votca/xtp/bseoperator_btda.h b/include/votca/xtp/bseoperator_btda.h -index 24dc275a8..c36f5b1bc 100644 ---- a/include/votca/xtp/bseoperator_btda.h -+++ b/include/votca/xtp/bseoperator_btda.h -@@ -46,7 +46,7 @@ class HamiltonianOperator - // Required typedefs, constants, and method: - using Scalar = double; - using RealScalar = double; -- using StorageIndex = long; -+ using StorageIndex = votca::Index; - enum { - ColsAtCompileTime = Eigen::Dynamic, - MaxColsAtCompileTime = Eigen::Dynamic, -diff --git a/include/votca/xtp/dipoledipoleinteraction.h b/include/votca/xtp/dipoledipoleinteraction.h -index a4f5d0f09..14fea937f 100644 ---- a/include/votca/xtp/dipoledipoleinteraction.h -+++ b/include/votca/xtp/dipoledipoleinteraction.h -@@ -43,7 +43,7 @@ class DipoleDipoleInteraction - // Required typedefs, constants, and method: - using Scalar = double; - using RealScalar = double; -- using StorageIndex = long; -+ using StorageIndex = votca::Index; - enum { - ColsAtCompileTime = Eigen::Dynamic, - MaxColsAtCompileTime = Eigen::Dynamic, -diff --git a/src/libxtp/davidsonsolver.cc b/src/libxtp/davidsonsolver.cc -index e939ade41..0acb194c5 100644 ---- a/src/libxtp/davidsonsolver.cc -+++ b/src/libxtp/davidsonsolver.cc -@@ -185,7 +185,7 @@ void DavidsonSolver::set_size_update(std::string update_size) { - } - } - --long DavidsonSolver::getSizeUpdate(Index neigen) const { -+Index DavidsonSolver::getSizeUpdate(Index neigen) const { - Index size_update; - switch (this->_davidson_update) { - case UPDATE::MIN: -diff --git a/src/libxtp/kmccalculator.cc b/src/libxtp/kmccalculator.cc -index be579cd3f..8538cdd1e 100644 ---- a/src/libxtp/kmccalculator.cc -+++ b/src/libxtp/kmccalculator.cc -@@ -94,7 +94,7 @@ void KMCCalculator::LoadGraph(Topology& top) { - _nodes[pair->Seg2()->getId()].AddEventfromQmPair(*pair, _nodes, - rates.rate21); - } -- _RandomVariable.setMaxInt(long(_nodes.size())); -+ _RandomVariable.setMaxInt(Index(_nodes.size())); - cout << " Rates for " << _nodes.size() << " sites are computed." << endl; - WriteRatestoFile(_ratefile, nblist); - -diff --git a/src/libxtp/matrixfreeoperator.cc b/src/libxtp/matrixfreeoperator.cc -index 9221d59f2..9a7d1b894 100644 ---- a/src/libxtp/matrixfreeoperator.cc -+++ b/src/libxtp/matrixfreeoperator.cc -@@ -26,7 +26,7 @@ Eigen::RowVectorXd MatrixFreeOperator::OperatorRow(Index) const { - return Eigen::RowVectorXd::Zero(0); - } - --Eigen::MatrixXd MatrixFreeOperator::OperatorBlock(long, long) const { -+Eigen::MatrixXd MatrixFreeOperator::OperatorBlock(Index, Index) const { - return Eigen::MatrixXd::Zero(0, 0); - } - -@@ -89,7 +89,7 @@ Eigen::MatrixXd MatrixFreeOperator::get_full_matrix() const { - } - - // get the size --long MatrixFreeOperator::size() const { return this->_size; } -+Index MatrixFreeOperator::size() const { return this->_size; } - - // set the size - void MatrixFreeOperator::set_size(Index size) { this->_size = size; } -diff --git a/src/libxtp/md2qmengine.cc b/src/libxtp/md2qmengine.cc -index e63b8912d..fac371402 100644 ---- a/src/libxtp/md2qmengine.cc -+++ b/src/libxtp/md2qmengine.cc -@@ -69,7 +69,7 @@ void Md2QmEngine::CheckMappingFile(tools::Property& topology_map) const { - } - } - --long Md2QmEngine::DetermineAtomNumOffset( -+Index Md2QmEngine::DetermineAtomNumOffset( - const csg::Molecule* mol, const std::vector& atom_ids_map) const { - std::vector IDs; - IDs.reserve(mol->BeadCount()); -@@ -132,7 +132,7 @@ Topology Md2QmEngine::map(const csg::Topology& top) const { - xtptop.setBox(top.getBox() * tools::conv::nm2bohr, top.getBoxType()); - - // which segmentname does an atom belong to molname atomid -- std::map > MolToSegMap; -+ std::map > MolToSegMap; - - // which atomids belong to molname - std::map > MolToAtomIds; -diff --git a/src/libxtp/segmentmapper.cc b/src/libxtp/segmentmapper.cc -index 2422ad62b..074ab93f9 100644 ---- a/src/libxtp/segmentmapper.cc -+++ b/src/libxtp/segmentmapper.cc -@@ -229,7 +229,7 @@ void SegmentMapper::LoadMappingFile(const std::string& mapfile) { - } - - template --std::pair SegmentMapper::StringToMapIndex( -+std::pair SegmentMapper::StringToMapIndex( - const std::string& map_string) const { - tools::Tokenizer tok(map_string, ":"); - std::vector result = tok.ToVector(); -@@ -237,10 +237,10 @@ std::pair SegmentMapper::StringToMapIndex( - throw std::runtime_error("Entry " + map_string + - " is not properly formatted."); - } -- return std::pair(std::stoi(result[0]), result[1]); -+ return std::pair(std::stoi(result[0]), result[1]); - } - template --std::pair SegmentMapper::StringToMDIndex( -+std::pair SegmentMapper::StringToMDIndex( - const std::string& md_string) const { - tools::Tokenizer tok(md_string, ":"); - std::vector result = tok.ToVector(); -@@ -255,18 +255,18 @@ std::pair SegmentMapper::StringToMDIndex( - throw std::runtime_error("Atom entry " + md_string + - " is not well formatted"); - } -- return std::pair(atomid, result[1]); -+ return std::pair(atomid, result[1]); - } - - template --std::pair SegmentMapper::CalcAtomIdRange( -+std::pair SegmentMapper::CalcAtomIdRange( - const std::vector& seg) const { - Index max_res_id = *std::max_element(seg.begin(), seg.end()); - Index min_res_id = *std::min_element(seg.begin(), seg.end()); -- return std::pair(min_res_id, max_res_id); -+ return std::pair(min_res_id, max_res_id); - } - template --std::pair SegmentMapper::CalcAtomIdRange( -+std::pair SegmentMapper::CalcAtomIdRange( - const Segment& seg) const { - Index max_res_id = std::max_element(seg.begin(), seg.end(), - [](const Atom& a, const Atom& b) { -@@ -279,7 +279,7 @@ std::pair SegmentMapper::CalcAtomIdRange( - return a.getId() < b.getId(); - }) - ->getId(); -- return std::pair(min_res_id, max_res_id); -+ return std::pair(min_res_id, max_res_id); - } - - template -@@ -294,7 +294,7 @@ void SegmentMapper::PlaceMapAtomonMD( - } - - template --long SegmentMapper::FindVectorIndexFromAtomId( -+Index SegmentMapper::FindVectorIndexFromAtomId( - Index atomid, const std::vector& fragment_mapatoms) const { - Index i = 0; - for (; i < Index(fragment_mapatoms.size()); i++) { -@@ -415,7 +415,7 @@ AtomContainer SegmentMapper::map( - "Could not find a Segment of name: " + seg.getType() + " in mapfile."); - } - Seginfo seginfo = _segment_info.at(seg.getType()); -- if (long(seginfo.mdatoms.size()) != seg.size()) { -+ if (Index(seginfo.mdatoms.size()) != seg.size()) { - throw std::runtime_error( - "Segment '" + seg.getType() + - "' does not contain the same number of atoms as mapping file: " + -@@ -423,8 +423,8 @@ AtomContainer SegmentMapper::map( - std::to_string(seg.size())); - } - -- std::pair minmax_map = seginfo.minmax; -- std::pair minmax = CalcAtomIdRange(seg); -+ std::pair minmax_map = seginfo.minmax; -+ std::pair minmax = CalcAtomIdRange(seg); - - if ((minmax_map.first - minmax_map.second) != - (minmax.first - minmax.second)) { -@@ -442,7 +442,7 @@ AtomContainer SegmentMapper::map( - AtomContainer Result(seg.getType(), seg.getId()); - Result.LoadFromFile(coordfilename); - -- if (long(seginfo.mapatoms.size()) != Result.size()) { -+ if (Index(seginfo.mapatoms.size()) != Result.size()) { - throw std::runtime_error( - _mapatom_xml.at("tag") + "Segment '" + seg.getType() + - "' does not contain the same number of atoms as mapping file: " + - -From 4088885e4d32ddaa8d93f76d7d42fff7ba756852 Mon Sep 17 00:00:00 2001 -From: Jens -Date: Tue, 10 Dec 2019 20:35:30 +0100 -Subject: [PATCH 2/6] fix constants - ---- - .../numerical_integration/numerical_integrations.cc | 10 ++++++---- - 1 file changed, 6 insertions(+), 4 deletions(-) - -diff --git a/src/libxtp/numerical_integration/numerical_integrations.cc b/src/libxtp/numerical_integration/numerical_integrations.cc -index e2018c283..a35e871b5 100644 ---- a/src/libxtp/numerical_integration/numerical_integrations.cc -+++ b/src/libxtp/numerical_integration/numerical_integrations.cc -@@ -571,13 +571,15 @@ Index NumericalIntegration::UpdateOrder(LebedevGrid& sphericalgridofElement, - } else if ((r >= PruningIntervals[0]) && (r < PruningIntervals[1])) { - order = sphericalgridofElement.getOrderFromIndex(4); - } else if ((r >= PruningIntervals[1]) && (r < PruningIntervals[2])) { -- order = -- sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, 4l)); -+ constexpr Index maximum = 4; -+ order = sphericalgridofElement.getOrderFromIndex( -+ std::max(maxindex - 1, maximum)); - } else if ((r >= PruningIntervals[2]) && (r < PruningIntervals[3])) { - order = maxorder; - } else { -- order = -- sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, 1l)); -+ constexpr Index minimum = 1; -+ order = sphericalgridofElement.getOrderFromIndex( -+ std::max(maxindex - 1, minimum)); - } - } - return order; - -From 99a0caa43b1ccb46213685acb767e03d822a96d6 Mon Sep 17 00:00:00 2001 -From: Christoph Junghans -Date: Tue, 10 Dec 2019 17:17:55 -0700 -Subject: [PATCH 3/6] NWChem::WriteBackgroundCharges: long -> Index - ---- - src/libxtp/qmpackages/nwchem.cc | 2 +- - 1 file changed, 1 insertion(+), 1 deletion(-) - -diff --git a/src/libxtp/qmpackages/nwchem.cc b/src/libxtp/qmpackages/nwchem.cc -index 60ca41ce1..3c7854bed 100644 ---- a/src/libxtp/qmpackages/nwchem.cc -+++ b/src/libxtp/qmpackages/nwchem.cc -@@ -62,7 +62,7 @@ void NWChem::WriteChargeOption() { - } - } - --long NWChem::WriteBackgroundCharges(ofstream& nw_file) { -+Index NWChem::WriteBackgroundCharges(ofstream& nw_file) { - - Index numberofcharges = 0; - boost::format fmt("%1$+1.7f %2$+1.7f %3$+1.7f %4$+1.7f"); - -From 2d126ef4cd5d9ef94dd8ca2ebca81921ab29c2f8 Mon Sep 17 00:00:00 2001 -From: Jens -Date: Wed, 11 Dec 2019 14:26:23 +0100 -Subject: [PATCH 4/6] another long - ---- - include/votca/xtp/segmentmapper.h | 2 +- - 1 file changed, 1 insertion(+), 1 deletion(-) - -diff --git a/include/votca/xtp/segmentmapper.h b/include/votca/xtp/segmentmapper.h -index 66f722850..da61a6aa1 100644 ---- a/include/votca/xtp/segmentmapper.h -+++ b/include/votca/xtp/segmentmapper.h -@@ -47,7 +47,7 @@ class SegmentMapper { - using mapAtom = typename std::iterator_traits< - typename AtomContainer::iterator>::value_type; - -- typedef std::pair atom_id; -+ typedef std::pair atom_id; - - struct FragInfo { - std::vector _weights; - -From 6345500a55fc90951e2bc790a8b7dfa93840c89a Mon Sep 17 00:00:00 2001 -From: Jens -Date: Wed, 11 Dec 2019 16:20:35 +0100 -Subject: [PATCH 5/6] more longs - ---- - include/votca/xtp/segmentmapper.h | 6 +++--- - src/libxtp/qmpackages/gaussian.cc | 6 +++--- - src/libxtp/symmetric_matrix.cc | 2 +- - 3 files changed, 7 insertions(+), 7 deletions(-) - -diff --git a/include/votca/xtp/segmentmapper.h b/include/votca/xtp/segmentmapper.h -index da61a6aa1..f717c0198 100644 ---- a/include/votca/xtp/segmentmapper.h -+++ b/include/votca/xtp/segmentmapper.h -@@ -57,7 +57,7 @@ class SegmentMapper { - }; - - struct Seginfo { -- std::pair minmax; -+ std::pair minmax; - std::vector mdatoms; - std::vector fragments; - bool map2md; -@@ -86,8 +86,8 @@ class SegmentMapper { - const std::vector& fragment_mdatoms) const; - - Logger& _log; -- std::pair CalcAtomIdRange(const Segment& seg) const; -- std::pair CalcAtomIdRange(const std::vector& seg) const; -+ std::pair CalcAtomIdRange(const Segment& seg) const; -+ std::pair CalcAtomIdRange(const std::vector& seg) const; - - atom_id StringToMapIndex(const std::string& map_string) const; - -diff --git a/src/libxtp/qmpackages/gaussian.cc b/src/libxtp/qmpackages/gaussian.cc -index b3f9fed6d..eb91c4a9b 100644 ---- a/src/libxtp/qmpackages/gaussian.cc -+++ b/src/libxtp/qmpackages/gaussian.cc -@@ -515,8 +515,8 @@ void Gaussian::CleanUp() { - * Reads in the MO coefficients from a GAUSSIAN fort.7 file - */ - bool Gaussian::ParseMOsFile(Orbitals& orbitals) { -- std::map > coefficients; -- std::map energies; -+ std::map > coefficients; -+ std::map energies; - - std::string line; - Index levels = 0; -@@ -576,7 +576,7 @@ bool Gaussian::ParseMOsFile(Orbitals& orbitals) { - - // some sanity checks - XTP_LOG(Log::info, *_pLog) << "Energy levels: " << levels << flush; -- std::map >::iterator iter = coefficients.begin(); -+ std::map >::iterator iter = coefficients.begin(); - basis_size = Index(iter->second.size()); - - for (const auto& row : coefficients) { -diff --git a/src/libxtp/symmetric_matrix.cc b/src/libxtp/symmetric_matrix.cc -index 68aeb3fe8..0a5e6a0ef 100644 ---- a/src/libxtp/symmetric_matrix.cc -+++ b/src/libxtp/symmetric_matrix.cc -@@ -121,7 +121,7 @@ Eigen::MatrixXd Symmetric_Matrix::UpperMatrix() const { - return result; - } - --long Symmetric_Matrix::index(Index i, Index j) const { -+Index Symmetric_Matrix::index(Index i, Index j) const { - Index index; - if (i >= j) { - index = (i * (i + 1)) / 2 + j; - -From 798e28beafe667e1d34a863c10a1c679afc92985 Mon Sep 17 00:00:00 2001 -From: Christoph Junghans -Date: Wed, 11 Dec 2019 09:00:13 -0700 -Subject: [PATCH 6/6] threecenter_rep: Index fix - ---- - src/libxtp/threecenter_rep.cc | 3 ++- - 1 file changed, 2 insertions(+), 1 deletion(-) - -diff --git a/src/libxtp/threecenter_rep.cc b/src/libxtp/threecenter_rep.cc -index bde5201bd..f77b55198 100644 ---- a/src/libxtp/threecenter_rep.cc -+++ b/src/libxtp/threecenter_rep.cc -@@ -141,8 +141,9 @@ bool TCMatrix::FillThreeCenterRepBlock(Eigen::Tensor& threec_block, - const Eigen::Vector3d wmp = W - P; - const Eigen::Vector3d wmc = W - pos_gamma; - -+ constexpr Index maximum = 2; - Eigen::Tensor R_temp(ncombined, ngamma, -- std::max(2l, mmax + 1)); -+ std::max(maximum, mmax + 1)); - R_temp.setZero(); - - const Eigen::VectorXd FmT = AOTransform::XIntegrate(mmax + 1, U); diff --git a/381.patch b/381.patch new file mode 100644 index 0000000..c2d184e --- /dev/null +++ b/381.patch @@ -0,0 +1,31 @@ +From 9fc2c3c4bbaf2287c9e13d77132e39d6bf688228 Mon Sep 17 00:00:00 2001 +From: Christoph Junghans +Date: Mon, 10 Feb 2020 16:20:03 -0700 +Subject: [PATCH] vxc_grid: fix build on 32-bit + +--- + src/libxtp/grids/vxc_grid.cc | 6 ++++-- + 1 file changed, 4 insertions(+), 2 deletions(-) + +diff --git a/src/libxtp/grids/vxc_grid.cc b/src/libxtp/grids/vxc_grid.cc +index 7379aa236..d4c4549af 100644 +--- a/src/libxtp/grids/vxc_grid.cc ++++ b/src/libxtp/grids/vxc_grid.cc +@@ -178,13 +178,15 @@ Index Vxc_Grid::UpdateOrder(LebedevGrid& sphericalgridofElement, Index maxorder, + } else if ((r >= PruningIntervals[0]) && (r < PruningIntervals[1])) { + order = sphericalgridofElement.getOrderFromIndex(4); + } else if ((r >= PruningIntervals[1]) && (r < PruningIntervals[2])) { ++ constexpr Index maximum = 4; + order = +- sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, 4l)); ++ sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, maximum)); + } else if ((r >= PruningIntervals[2]) && (r < PruningIntervals[3])) { + order = maxorder; + } else { ++ constexpr Index maximum = 1; + order = +- sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, 1l)); ++ sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, maximum)); + } + } + return order; diff --git a/sources b/sources index fbd5acd..ceec0f9 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-xtp-1.6_rc1.tar.gz) = 0b54eddcf944967b1d41f75f4887eba9edc3be18b94d319e93e795a24f58a2877d7f60afd806290eacb41d329d1b1206ebaab83874d6be2d5b026f06dbc19dfd +SHA512 (votca-xtp-1.6_rc2.tar.gz) = 90bc34216fedb575379b8d1114b20ddced8e5d5792234bc89dba7bc2af8e5231c014f4bad0e9c3ed8ead9a199c6718d03ef7773c2cf9a76bf56d939415a26240 diff --git a/votca-xtp.spec b/votca-xtp.spec index ea1f6b3..76a786e 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,17 +1,13 @@ -%global _rcname rc1 -%global _rc _%%_rcname - Name: votca-xtp -Version: 1.6 +Version: 1.6~rc2 +%global uversion 1.6_rc2 %global sover 6 -Release: 0.3%{?_rcname}%{?dist} +Release: 1%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org -Source0: https://github.com/votca/xtp/archive/v%{version}%{?_rc}.tar.gz#/%{name}-%{version}%{?_rc}.tar.gz -Patch0: https://github.com/votca/xtp/pull/345.patch -Patch1: https://github.com/votca/xtp/pull/347.patch -Patch2: disable-out-of-mem-tests.patch +Source0: https://github.com/votca/xtp/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz +Patch0: 381.patch BuildRequires: gcc-c++ BuildRequires: cmake3 @@ -71,12 +67,8 @@ coarse-graining of various systems. The core is written in C++. This package contains architecture independent data files for VOTCA XTP. %prep -%setup -qn xtp-%{version}%{?_rc} +%setup -qn xtp-%{uversion} %patch0 -p1 -%patch1 -p1 -%ifarch armv7hl i686 s390x -%patch2 -p1 -%endif %build mkdir %{_target_platform} @@ -88,11 +80,7 @@ pushd %{_target_platform} %make_install -C%{_target_platform} %check -%ifarch armv7hl ppc64le s390x -# https://github.com/votca/xtp/issues/340 -%global testargs ARGS='-E unit_test_gw' -%endif -make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testargs}} +make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs} %ldconfig_scriptlets libs @@ -113,6 +101,11 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testarg %{_libdir}/libvotca_xtp.so %changelog +* Mon Feb 10 2020 Christoph Junghans - 1.6~rc2-1 +- Version bump to 1.6~rc2 +- Drop 345.patch & 347.patch - merged upstream +- Add 381.patch to fix 32-bit build + * Fri Jan 31 2020 Fedora Release Engineering - 1.6-0.3rc1 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild From cced478e0ba52f4a554a609587d533f8d0e257a9 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sat, 18 Apr 2020 07:58:46 -0600 Subject: [PATCH 27/52] Version bump to v1.6 (bug #1825475) --- .gitignore | 1 + 381.patch | 31 ------------------------------- sources | 2 +- votca-xtp.spec | 10 ++++++---- 4 files changed, 8 insertions(+), 36 deletions(-) delete mode 100644 381.patch diff --git a/.gitignore b/.gitignore index e4f5bde..2a787dd 100644 --- a/.gitignore +++ b/.gitignore @@ -11,3 +11,4 @@ /votca-xtp-1.5.1.tar.gz /votca-xtp-1.6_rc1.tar.gz /votca-xtp-1.6_rc2.tar.gz +/votca-xtp-1.6.tar.gz diff --git a/381.patch b/381.patch deleted file mode 100644 index c2d184e..0000000 --- a/381.patch +++ /dev/null @@ -1,31 +0,0 @@ -From 9fc2c3c4bbaf2287c9e13d77132e39d6bf688228 Mon Sep 17 00:00:00 2001 -From: Christoph Junghans -Date: Mon, 10 Feb 2020 16:20:03 -0700 -Subject: [PATCH] vxc_grid: fix build on 32-bit - ---- - src/libxtp/grids/vxc_grid.cc | 6 ++++-- - 1 file changed, 4 insertions(+), 2 deletions(-) - -diff --git a/src/libxtp/grids/vxc_grid.cc b/src/libxtp/grids/vxc_grid.cc -index 7379aa236..d4c4549af 100644 ---- a/src/libxtp/grids/vxc_grid.cc -+++ b/src/libxtp/grids/vxc_grid.cc -@@ -178,13 +178,15 @@ Index Vxc_Grid::UpdateOrder(LebedevGrid& sphericalgridofElement, Index maxorder, - } else if ((r >= PruningIntervals[0]) && (r < PruningIntervals[1])) { - order = sphericalgridofElement.getOrderFromIndex(4); - } else if ((r >= PruningIntervals[1]) && (r < PruningIntervals[2])) { -+ constexpr Index maximum = 4; - order = -- sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, 4l)); -+ sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, maximum)); - } else if ((r >= PruningIntervals[2]) && (r < PruningIntervals[3])) { - order = maxorder; - } else { -+ constexpr Index maximum = 1; - order = -- sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, 1l)); -+ sphericalgridofElement.getOrderFromIndex(std::max(maxindex - 1, maximum)); - } - } - return order; diff --git a/sources b/sources index ceec0f9..507d2b2 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-xtp-1.6_rc2.tar.gz) = 90bc34216fedb575379b8d1114b20ddced8e5d5792234bc89dba7bc2af8e5231c014f4bad0e9c3ed8ead9a199c6718d03ef7773c2cf9a76bf56d939415a26240 +SHA512 (votca-xtp-1.6.tar.gz) = cb99c31fe7f1af53b8ccf50cc9cc304ed5c5b5d1a165e1a72a456c0bbf5ac8bb9263c9eff829acc74be348192afbf80fd4d80a2c20d1dd5d7f909b1b50368670 diff --git a/votca-xtp.spec b/votca-xtp.spec index 76a786e..4fc5813 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,13 +1,12 @@ Name: votca-xtp -Version: 1.6~rc2 -%global uversion 1.6_rc2 +Version: 1.6 +%global uversion %{version} %global sover 6 Release: 1%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org Source0: https://github.com/votca/xtp/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz -Patch0: 381.patch BuildRequires: gcc-c++ BuildRequires: cmake3 @@ -68,7 +67,6 @@ This package contains architecture independent data files for VOTCA XTP. %prep %setup -qn xtp-%{uversion} -%patch0 -p1 %build mkdir %{_target_platform} @@ -101,6 +99,10 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs} %{_libdir}/libvotca_xtp.so %changelog +* Sat Apr 18 2020 Christoph Junghans - 1.6-1 +- Version bump to v1.6 (bug #1825475) +- Drop 381.patch - merged upstream + * Mon Feb 10 2020 Christoph Junghans - 1.6~rc2-1 - Version bump to 1.6~rc2 - Drop 345.patch & 347.patch - merged upstream From ea725e1a3b06ab88efa0c5013e59e9f85c973e9a Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sat, 18 Apr 2020 11:04:29 -0600 Subject: [PATCH 28/52] remove obsolete patch --- disable-out-of-mem-tests.patch | 11 ----------- 1 file changed, 11 deletions(-) delete mode 100644 disable-out-of-mem-tests.patch diff --git a/disable-out-of-mem-tests.patch b/disable-out-of-mem-tests.patch deleted file mode 100644 index d725980..0000000 --- a/disable-out-of-mem-tests.patch +++ /dev/null @@ -1,11 +0,0 @@ ---- xtp-1.6_rc1/src/tests/CMakeLists.txt.orig 2019-12-12 16:19:54.861949296 -0700 -+++ xtp-1.6_rc1/src/tests/CMakeLists.txt 2019-12-12 16:20:07.454059121 -0700 -@@ -34,7 +34,7 @@ - list(APPEND test_cases test_rpa_h2p) - list(APPEND test_cases test_segment) - list(APPEND test_cases test_aoshell) -- list(APPEND test_cases test_sphere_lebedev_rule) -+# list(APPEND test_cases test_sphere_lebedev_rule) - list(APPEND test_cases test_sphere_lebedev_rule_fine) - list(APPEND test_cases test_sphere_lebedev_rule_xfine) - list(APPEND test_cases test_statetracker) From 8155b37361871c3c7632e4681dec26738cea23fe Mon Sep 17 00:00:00 2001 From: Jonathan Wakely Date: Sat, 30 May 2020 10:09:09 +0100 Subject: [PATCH 29/52] Rebuilt for Boost 1.73 --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 4fc5813..e9c289a 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,7 +2,7 @@ Name: votca-xtp Version: 1.6 %global uversion %{version} %global sover 6 -Release: 1%{?dist} +Release: 2%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -99,6 +99,9 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs} %{_libdir}/libvotca_xtp.so %changelog +* Sat May 30 2020 Jonathan Wakely - 1.6-2 +- Rebuilt for Boost 1.73 + * Sat Apr 18 2020 Christoph Junghans - 1.6-1 - Version bump to v1.6 (bug #1825475) - Drop 381.patch - merged upstream From 364fc37cc646229789b347c67f783bd4a191dbe8 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 21 Jun 2020 11:53:56 -0600 Subject: [PATCH 30/52] Version bump to v1.6.1 --- .gitignore | 1 + sources | 2 +- votca-xtp.spec | 7 +++++-- 3 files changed, 7 insertions(+), 3 deletions(-) diff --git a/.gitignore b/.gitignore index 2a787dd..6553fea 100644 --- a/.gitignore +++ b/.gitignore @@ -12,3 +12,4 @@ /votca-xtp-1.6_rc1.tar.gz /votca-xtp-1.6_rc2.tar.gz /votca-xtp-1.6.tar.gz +/votca-xtp-1.6.1.tar.gz diff --git a/sources b/sources index 507d2b2..2665701 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-xtp-1.6.tar.gz) = cb99c31fe7f1af53b8ccf50cc9cc304ed5c5b5d1a165e1a72a456c0bbf5ac8bb9263c9eff829acc74be348192afbf80fd4d80a2c20d1dd5d7f909b1b50368670 +SHA512 (votca-xtp-1.6.1.tar.gz) = 8b1bb235e70c239d0c57ceac65cd384841ea136d61f28bc72cbe2cfb47f9d776d42e06180acd1d8da93d0a0586e0bc3884ed82830d0f31c498ce225ca79a45aa diff --git a/votca-xtp.spec b/votca-xtp.spec index e9c289a..8c1c099 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,8 +1,8 @@ Name: votca-xtp -Version: 1.6 +Version: 1.6.1 %global uversion %{version} %global sover 6 -Release: 2%{?dist} +Release: 1%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -99,6 +99,9 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs} %{_libdir}/libvotca_xtp.so %changelog +* Sun Jun 21 2020 Christoph Junghans - 1.6.1-1 +- Version bump to v1.6.1 + * Sat May 30 2020 Jonathan Wakely - 1.6-2 - Rebuilt for Boost 1.73 From a3ab7d17e434ed7567940973e5f6829aa456266e Mon Sep 17 00:00:00 2001 From: Orion Poplawski Date: Thu, 25 Jun 2020 14:31:02 -0600 Subject: [PATCH 31/52] Rebuild for hdf5 1.10.6 --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 8c1c099..dabcdf9 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,7 +2,7 @@ Name: votca-xtp Version: 1.6.1 %global uversion %{version} %global sover 6 -Release: 1%{?dist} +Release: 2%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -99,6 +99,9 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs} %{_libdir}/libvotca_xtp.so %changelog +* Thu Jun 25 2020 Orion Poplawski - 1.6.1-2 +- Rebuild for hdf5 1.10.6 + * Sun Jun 21 2020 Christoph Junghans - 1.6.1-1 - Version bump to v1.6.1 From 3b5387a194ceb1a3c0c05828add214bf8a910dc1 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Wed, 29 Jul 2020 13:53:17 +0000 Subject: [PATCH 32/52] - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index dabcdf9..7361ae5 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,7 +2,7 @@ Name: votca-xtp Version: 1.6.1 %global uversion %{version} %global sover 6 -Release: 2%{?dist} +Release: 3%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -99,6 +99,9 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs} %{_libdir}/libvotca_xtp.so %changelog +* Wed Jul 29 2020 Fedora Release Engineering - 1.6.1-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild + * Thu Jun 25 2020 Orion Poplawski - 1.6.1-2 - Rebuild for hdf5 1.10.6 From db71caabf22ae976a55e2baf75511550656203b7 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sat, 1 Aug 2020 09:36:48 +0000 Subject: [PATCH 33/52] - Second attempt - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- votca-xtp.spec | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 7361ae5..03e5688 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,7 +2,7 @@ Name: votca-xtp Version: 1.6.1 %global uversion %{version} %global sover 6 -Release: 3%{?dist} +Release: 4%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -99,6 +99,10 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs} %{_libdir}/libvotca_xtp.so %changelog +* Sat Aug 01 2020 Fedora Release Engineering - 1.6.1-4 +- Second attempt - Rebuilt for + https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild + * Wed Jul 29 2020 Fedora Release Engineering - 1.6.1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild From e50c4b4ca090a35f62ee416604c4c22d7438994f Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 4 Aug 2020 07:19:00 -0600 Subject: [PATCH 34/52] Fix out-of-source build on F33 (bug#1865611) --- parallel_tests.patch | 14 ++++++++++++++ votca-xtp.spec | 17 ++++++++++------- 2 files changed, 24 insertions(+), 7 deletions(-) create mode 100644 parallel_tests.patch diff --git a/parallel_tests.patch b/parallel_tests.patch new file mode 100644 index 0000000..72e0297 --- /dev/null +++ b/parallel_tests.patch @@ -0,0 +1,14 @@ +diff --git a/src/tests/CMakeLists.txt b/src/tests/CMakeLists.txt +index 9432a1a98..521e5b766 100644 +--- a/src/tests/CMakeLists.txt ++++ b/src/tests/CMakeLists.txt +@@ -88,7 +88,8 @@ if(ENABLE_TESTING) + add_executable(unit_${PROG} ${PROG}.cc) + target_link_libraries(unit_${PROG} votca_xtp Boost::unit_test_framework) + target_compile_definitions(unit_${PROG} PRIVATE BOOST_TEST_DYN_LINK) +- add_test(unit_${PROG} unit_${PROG}) ++ file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/Run_unit_${PROG}) ++ add_test(NAME unit_${PROG} COMMAND $ WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/Run_unit_${PROG}) + # run tests for xtp (for coverage) as well + set_tests_properties(unit_${PROG} PROPERTIES LABELS "xtp;votca;unit") + endforeach(PROG) diff --git a/votca-xtp.spec b/votca-xtp.spec index 03e5688..6a1ba4d 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,11 +2,12 @@ Name: votca-xtp Version: 1.6.1 %global uversion %{version} %global sover 6 -Release: 4%{?dist} +Release: 5%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org Source0: https://github.com/votca/xtp/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz +Patch0: parallel_tests.patch BuildRequires: gcc-c++ BuildRequires: cmake3 @@ -67,18 +68,17 @@ This package contains architecture independent data files for VOTCA XTP. %prep %setup -qn xtp-%{uversion} +%patch0 -p1 %build -mkdir %{_target_platform} -pushd %{_target_platform} -%{cmake3} .. -DCMAKE_BUILD_TYPE=Release -DENABLE_TESTING=ON -%make_build +%{cmake3} -DCMAKE_BUILD_TYPE=Release -DENABLE_TESTING=ON +%cmake_build %install -%make_install -C%{_target_platform} +%cmake_install %check -make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs} +%ctest %ldconfig_scriptlets libs @@ -99,6 +99,9 @@ make -C %{_target_platform} test CTEST_OUTPUT_ON_FAILURE=1 %{?testargs} %{_libdir}/libvotca_xtp.so %changelog +* Tue Aug 04 2020 Christoph Junghans - 1.6.1-5 +- Fix out-of-source build on F33 (bug#1865611) + * Sat Aug 01 2020 Fedora Release Engineering - 1.6.1-4 - Second attempt - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild From 0755c85dea094fbfa93d8199f3c3000e8e06a60b Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sat, 22 Aug 2020 13:59:35 -0600 Subject: [PATCH 35/52] Version bump to v1.6.2 (bug #1871343) --- .gitignore | 1 + parallel_tests.patch | 14 -------------- sources | 2 +- votca-xtp.spec | 9 +++++---- 4 files changed, 7 insertions(+), 19 deletions(-) delete mode 100644 parallel_tests.patch diff --git a/.gitignore b/.gitignore index 6553fea..d1e11f4 100644 --- a/.gitignore +++ b/.gitignore @@ -13,3 +13,4 @@ /votca-xtp-1.6_rc2.tar.gz /votca-xtp-1.6.tar.gz /votca-xtp-1.6.1.tar.gz +/votca-xtp-1.6.2.tar.gz diff --git a/parallel_tests.patch b/parallel_tests.patch deleted file mode 100644 index 72e0297..0000000 --- a/parallel_tests.patch +++ /dev/null @@ -1,14 +0,0 @@ -diff --git a/src/tests/CMakeLists.txt b/src/tests/CMakeLists.txt -index 9432a1a98..521e5b766 100644 ---- a/src/tests/CMakeLists.txt -+++ b/src/tests/CMakeLists.txt -@@ -88,7 +88,8 @@ if(ENABLE_TESTING) - add_executable(unit_${PROG} ${PROG}.cc) - target_link_libraries(unit_${PROG} votca_xtp Boost::unit_test_framework) - target_compile_definitions(unit_${PROG} PRIVATE BOOST_TEST_DYN_LINK) -- add_test(unit_${PROG} unit_${PROG}) -+ file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/Run_unit_${PROG}) -+ add_test(NAME unit_${PROG} COMMAND $ WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/Run_unit_${PROG}) - # run tests for xtp (for coverage) as well - set_tests_properties(unit_${PROG} PROPERTIES LABELS "xtp;votca;unit") - endforeach(PROG) diff --git a/sources b/sources index 2665701..943bcab 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-xtp-1.6.1.tar.gz) = 8b1bb235e70c239d0c57ceac65cd384841ea136d61f28bc72cbe2cfb47f9d776d42e06180acd1d8da93d0a0586e0bc3884ed82830d0f31c498ce225ca79a45aa +SHA512 (votca-xtp-1.6.2.tar.gz) = 64610239ef5b902daa4ff475b4fea194912ef2a50e24214fcecf7d63336208a642c5ae5f02b0f21d04a78acaef224ba9a29b06b9380dbd6a43553e704efc54fe diff --git a/votca-xtp.spec b/votca-xtp.spec index 6a1ba4d..10bd558 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,13 +1,12 @@ Name: votca-xtp -Version: 1.6.1 +Version: 1.6.2 %global uversion %{version} %global sover 6 -Release: 5%{?dist} +Release: 1%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org Source0: https://github.com/votca/xtp/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz -Patch0: parallel_tests.patch BuildRequires: gcc-c++ BuildRequires: cmake3 @@ -68,7 +67,6 @@ This package contains architecture independent data files for VOTCA XTP. %prep %setup -qn xtp-%{uversion} -%patch0 -p1 %build %{cmake3} -DCMAKE_BUILD_TYPE=Release -DENABLE_TESTING=ON @@ -99,6 +97,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/libvotca_xtp.so %changelog +* Sat Aug 22 2020 Christoph Junghans - 1.6.2-1 +- Version bump to v1.6.2 (bug #1871343) + * Tue Aug 04 2020 Christoph Junghans - 1.6.1-5 - Fix out-of-source build on F33 (bug#1865611) From 85a3e82006e8a81ee7105f08c8e0eeb37691d0a1 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 9 Dec 2020 18:53:53 -0700 Subject: [PATCH 36/52] Version bump to 1.6.3 (bug #1905887) --- .gitignore | 1 + sources | 2 +- votca-xtp.spec | 5 ++++- 3 files changed, 6 insertions(+), 2 deletions(-) diff --git a/.gitignore b/.gitignore index d1e11f4..ebb99eb 100644 --- a/.gitignore +++ b/.gitignore @@ -14,3 +14,4 @@ /votca-xtp-1.6.tar.gz /votca-xtp-1.6.1.tar.gz /votca-xtp-1.6.2.tar.gz +/votca-xtp-1.6.3.tar.gz diff --git a/sources b/sources index 943bcab..d80ae77 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-xtp-1.6.2.tar.gz) = 64610239ef5b902daa4ff475b4fea194912ef2a50e24214fcecf7d63336208a642c5ae5f02b0f21d04a78acaef224ba9a29b06b9380dbd6a43553e704efc54fe +SHA512 (votca-xtp-1.6.3.tar.gz) = 2de786a10a3776b6a6e187cd1c42b173cb912b1169b6283ccd245fac9b2f03a94235b2ff8a372dee83e33f6669211b1f79573b099ad9775971ece79a88ac990c diff --git a/votca-xtp.spec b/votca-xtp.spec index 10bd558..dab1ff4 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,5 +1,5 @@ Name: votca-xtp -Version: 1.6.2 +Version: 1.6.3 %global uversion %{version} %global sover 6 Release: 1%{?dist} @@ -97,6 +97,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/libvotca_xtp.so %changelog +* Wed Dec 9 18:52:59 MST 2020 Christoph Junghans - 1.6.3-1 +- Version bump to 1.6.3 (bug #1905887) + * Sat Aug 22 2020 Christoph Junghans - 1.6.2-1 - Version bump to v1.6.2 (bug #1871343) From 14a7ecc09b9a5be8de052b1b4cea6699808e9966 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 12 Jan 2021 15:12:32 -0700 Subject: [PATCH 37/52] Version bump to v1.6.4 (bug #1915546) --- .gitignore | 1 + sources | 2 +- votca-xtp.spec | 5 ++++- 3 files changed, 6 insertions(+), 2 deletions(-) diff --git a/.gitignore b/.gitignore index ebb99eb..58c18f7 100644 --- a/.gitignore +++ b/.gitignore @@ -15,3 +15,4 @@ /votca-xtp-1.6.1.tar.gz /votca-xtp-1.6.2.tar.gz /votca-xtp-1.6.3.tar.gz +/votca-xtp-1.6.4.tar.gz diff --git a/sources b/sources index d80ae77..f9de9e9 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-xtp-1.6.3.tar.gz) = 2de786a10a3776b6a6e187cd1c42b173cb912b1169b6283ccd245fac9b2f03a94235b2ff8a372dee83e33f6669211b1f79573b099ad9775971ece79a88ac990c +SHA512 (votca-xtp-1.6.4.tar.gz) = f35e9605f4ac92547c801b254de792b5c3bf40200e8636869467997412357251df08f88ad851bc76cb0ba15428f06f28dbd4f64043a7612273468c8d653e52af diff --git a/votca-xtp.spec b/votca-xtp.spec index dab1ff4..adfbbc2 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,5 +1,5 @@ Name: votca-xtp -Version: 1.6.3 +Version: 1.6.4 %global uversion %{version} %global sover 6 Release: 1%{?dist} @@ -97,6 +97,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/libvotca_xtp.so %changelog +* Tue Jan 12 15:04:24 MST 2021 Christoph Junghans - 1.6.4-1 +- Version bump to v1.6.4 (bug #1915546) + * Wed Dec 9 18:52:59 MST 2020 Christoph Junghans - 1.6.3-1 - Version bump to 1.6.3 (bug #1905887) From 64a1bfdb2f835e20d6b1dfb8c31c636a82de18f8 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 21 Jan 2021 21:29:24 -0700 Subject: [PATCH 38/52] Version bump to 2021~rc1 (bug #1916970) --- .gitignore | 1 + sources | 2 +- votca-xtp.spec | 21 +++++++++++++++------ 3 files changed, 17 insertions(+), 7 deletions(-) diff --git a/.gitignore b/.gitignore index 58c18f7..05044f2 100644 --- a/.gitignore +++ b/.gitignore @@ -16,3 +16,4 @@ /votca-xtp-1.6.2.tar.gz /votca-xtp-1.6.3.tar.gz /votca-xtp-1.6.4.tar.gz +/votca-xtp-2021-rc.1.tar.gz diff --git a/sources b/sources index f9de9e9..1cbd304 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-xtp-1.6.4.tar.gz) = f35e9605f4ac92547c801b254de792b5c3bf40200e8636869467997412357251df08f88ad851bc76cb0ba15428f06f28dbd4f64043a7612273468c8d653e52af +SHA512 (votca-xtp-2021-rc.1.tar.gz) = 37308d7004b57d3c5ddb48487074f185b30e8506602cf0f1ef024bccc609905f09317cf8aafd81e5f0848f824682cc2827153515adacc24b1718607272a2bb9f diff --git a/votca-xtp.spec b/votca-xtp.spec index adfbbc2..2d1a92e 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,7 +1,7 @@ Name: votca-xtp -Version: 1.6.4 -%global uversion %{version} -%global sover 6 +Version: 2021~rc1 +%global uversion 2021-rc.1 +%global sover 2021 Release: 1%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 @@ -16,12 +16,17 @@ BuildRequires: hdf5-devel BuildRequires: fftw-devel BuildRequires: pkgconfig BuildRequires: boost-devel +BuildRequires: libint2-devel BuildRequires: votca-csg-devel = %{version} BuildRequires: votca-csg = %{version} Requires: %{name}-common = %{version}-%{release} Requires: %{name}-libs%{_isa} = %{version}-%{release} +# https://github.com/votca/xtp/issues/652 +ExcludeArch: %ix86 %arm + + %description Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is a package intended to reduce the amount of routine work when doing systematic @@ -81,22 +86,26 @@ This package contains architecture independent data files for VOTCA XTP. %ldconfig_scriptlets libs %files -%doc CHANGELOG.md NOTICE README.md +%doc CHANGELOG.rst NOTICE.rst README.rst %{_bindir}/xtp_* %files common -%license LICENSE.md +%license LICENSE.rst %{_datadir}/votca/xtp %files libs -%license LICENSE.md +%license LICENSE.rst %{_libdir}/libvotca_xtp.so.%{sover} %files devel %{_includedir}/votca/xtp/ %{_libdir}/libvotca_xtp.so +%{_libdir}/cmake/VOTCA_XTP %changelog +* Thu Jan 21 17:10:34 MST 2021 Christoph Junghans - 2021~rc1-1 +- Version bump to 2021~rc1 (bug #1916970) + * Tue Jan 12 15:04:24 MST 2021 Christoph Junghans - 1.6.4-1 - Version bump to v1.6.4 (bug #1915546) From eaf7c6b7501e11a4b54e58de7330c46636a8e61a Mon Sep 17 00:00:00 2001 From: Jonathan Wakely Date: Fri, 22 Jan 2021 21:03:45 +0000 Subject: [PATCH 39/52] Rebuilt for Boost 1.75 --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 2d1a92e..17135c9 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,7 +2,7 @@ Name: votca-xtp Version: 2021~rc1 %global uversion 2021-rc.1 %global sover 2021 -Release: 1%{?dist} +Release: 2%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -103,6 +103,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/cmake/VOTCA_XTP %changelog +* Fri Jan 22 2021 Jonathan Wakely - 2021~rc1-2 +- Rebuilt for Boost 1.75 + * Thu Jan 21 17:10:34 MST 2021 Christoph Junghans - 2021~rc1-1 - Version bump to 2021~rc1 (bug #1916970) From 34f1a71c495f5ea1167eacecc8604d7b1fc18057 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Wed, 27 Jan 2021 23:14:51 +0000 Subject: [PATCH 40/52] - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 17135c9..7b1737a 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,7 +2,7 @@ Name: votca-xtp Version: 2021~rc1 %global uversion 2021-rc.1 %global sover 2021 -Release: 2%{?dist} +Release: 3%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -103,6 +103,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/cmake/VOTCA_XTP %changelog +* Wed Jan 27 2021 Fedora Release Engineering - 2021~rc1-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild + * Fri Jan 22 2021 Jonathan Wakely - 2021~rc1-2 - Rebuilt for Boost 1.75 From 50c1d76490adadf866b273e887c09b1ab8412231 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sat, 13 Mar 2021 14:04:38 -0700 Subject: [PATCH 41/52] Version bump to v2021 (bug #1938406) --- .gitignore | 1 + sources | 2 +- votca-xtp.spec | 9 ++++++--- 3 files changed, 8 insertions(+), 4 deletions(-) diff --git a/.gitignore b/.gitignore index 05044f2..274ac51 100644 --- a/.gitignore +++ b/.gitignore @@ -17,3 +17,4 @@ /votca-xtp-1.6.3.tar.gz /votca-xtp-1.6.4.tar.gz /votca-xtp-2021-rc.1.tar.gz +/votca-xtp-2021.tar.gz diff --git a/sources b/sources index 1cbd304..1789a27 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-xtp-2021-rc.1.tar.gz) = 37308d7004b57d3c5ddb48487074f185b30e8506602cf0f1ef024bccc609905f09317cf8aafd81e5f0848f824682cc2827153515adacc24b1718607272a2bb9f +SHA512 (votca-xtp-2021.tar.gz) = 1444fd0a64a684fd2b1327a9c3af067ea812190fa95cab5f3bfcc7aae932cc7469d07fc219871ca594496fbfe74e277d3b6ccfbd7d5c24c162623515ee2fef0b diff --git a/votca-xtp.spec b/votca-xtp.spec index 7b1737a..6bdef7f 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,8 +1,8 @@ Name: votca-xtp -Version: 2021~rc1 -%global uversion 2021-rc.1 +Version: 2021 +%global uversion %version %global sover 2021 -Release: 3%{?dist} +Release: 1%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -103,6 +103,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/cmake/VOTCA_XTP %changelog +* Sat Mar 13 2021 Christoph Junghans - 2021-1 +- Version bump to v2021 (bug #1938406) + * Wed Jan 27 2021 Fedora Release Engineering - 2021~rc1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild From d51511962eec402aca5ae38eeea95c1b20624a42 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 18 Jul 2021 09:22:59 -0600 Subject: [PATCH 42/52] Version bump to v2021.1 (bug #1983383) --- .gitignore | 1 + sources | 2 +- votca-xtp.spec | 5 ++++- 3 files changed, 6 insertions(+), 2 deletions(-) diff --git a/.gitignore b/.gitignore index 274ac51..a8268ce 100644 --- a/.gitignore +++ b/.gitignore @@ -18,3 +18,4 @@ /votca-xtp-1.6.4.tar.gz /votca-xtp-2021-rc.1.tar.gz /votca-xtp-2021.tar.gz +/votca-xtp-2021.1.tar.gz diff --git a/sources b/sources index 1789a27..0323973 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-xtp-2021.tar.gz) = 1444fd0a64a684fd2b1327a9c3af067ea812190fa95cab5f3bfcc7aae932cc7469d07fc219871ca594496fbfe74e277d3b6ccfbd7d5c24c162623515ee2fef0b +SHA512 (votca-xtp-2021.1.tar.gz) = ad0190f3e9235aec9c6db4ea16de7cd0daad96ff9836821672b46dcf098ed3bc1cdbb98ccf4b495dab172d1c1a971580eef8dbf341a2067964f684871ca6277f diff --git a/votca-xtp.spec b/votca-xtp.spec index 6bdef7f..9110c3c 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,5 +1,5 @@ Name: votca-xtp -Version: 2021 +Version: 2021.1 %global uversion %version %global sover 2021 Release: 1%{?dist} @@ -103,6 +103,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/cmake/VOTCA_XTP %changelog +* Sun Jul 18 2021 Christoph Junghans - 2021.1-1 +- Version bump to v2021.1 (bug #1983383) + * Sat Mar 13 2021 Christoph Junghans - 2021-1 - Version bump to v2021 (bug #1938406) From 97bb12683ac7c75fda0f82bfba71198f8a30faa2 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Fri, 23 Jul 2021 20:40:15 +0000 Subject: [PATCH 43/52] - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 9110c3c..96c5050 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,7 +2,7 @@ Name: votca-xtp Version: 2021.1 %global uversion %version %global sover 2021 -Release: 1%{?dist} +Release: 2%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -103,6 +103,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/cmake/VOTCA_XTP %changelog +* Fri Jul 23 2021 Fedora Release Engineering - 2021.1-2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild + * Sun Jul 18 2021 Christoph Junghans - 2021.1-1 - Version bump to v2021.1 (bug #1983383) From fa45edc45c6ef1dbf6be9a68bd05b7bdeabbc728 Mon Sep 17 00:00:00 2001 From: Jonathan Wakely Date: Sat, 7 Aug 2021 05:42:24 +0100 Subject: [PATCH 44/52] Rebuilt for Boost 1.76 --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 96c5050..c7de941 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,7 +2,7 @@ Name: votca-xtp Version: 2021.1 %global uversion %version %global sover 2021 -Release: 2%{?dist} +Release: 3%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -103,6 +103,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/cmake/VOTCA_XTP %changelog +* Sat Aug 07 2021 Jonathan Wakely - 2021.1-3 +- Rebuilt for Boost 1.76 + * Fri Jul 23 2021 Fedora Release Engineering - 2021.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild From dd735a292eaafa0112526d11bea0cca5e925420b Mon Sep 17 00:00:00 2001 From: Orion Poplawski Date: Mon, 9 Aug 2021 20:16:01 -0600 Subject: [PATCH 45/52] Rebuild for hdf5 1.10.7 --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index c7de941..1460781 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,7 +2,7 @@ Name: votca-xtp Version: 2021.1 %global uversion %version %global sover 2021 -Release: 3%{?dist} +Release: 4%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -103,6 +103,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/cmake/VOTCA_XTP %changelog +* Tue Aug 10 2021 Orion Poplawski - 2021.1-4 +- Rebuild for hdf5 1.10.7 + * Sat Aug 07 2021 Jonathan Wakely - 2021.1-3 - Rebuilt for Boost 1.76 From 52fdf03077e9e36ba45127fe90f910cee80f0a51 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 20 Sep 2021 06:01:00 -0600 Subject: [PATCH 46/52] version bump to v2021.2 (bug #2005701) --- .gitignore | 1 + sources | 2 +- votca-xtp.spec | 7 +++++-- 3 files changed, 7 insertions(+), 3 deletions(-) diff --git a/.gitignore b/.gitignore index a8268ce..cbdbdb2 100644 --- a/.gitignore +++ b/.gitignore @@ -19,3 +19,4 @@ /votca-xtp-2021-rc.1.tar.gz /votca-xtp-2021.tar.gz /votca-xtp-2021.1.tar.gz +/votca-xtp-2021.2.tar.gz diff --git a/sources b/sources index 0323973..cf54724 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-xtp-2021.1.tar.gz) = ad0190f3e9235aec9c6db4ea16de7cd0daad96ff9836821672b46dcf098ed3bc1cdbb98ccf4b495dab172d1c1a971580eef8dbf341a2067964f684871ca6277f +SHA512 (votca-xtp-2021.2.tar.gz) = d79e2e8973ad35a47ac0b1872cc6906aaec3881f4c8dc5ef4d9001b661212592bc309b1a82982db9c4d2827ba7749cd0bbc3134e29798c0bfaf794dee04a7cb6 diff --git a/votca-xtp.spec b/votca-xtp.spec index 1460781..4d061f1 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,8 +1,8 @@ Name: votca-xtp -Version: 2021.1 +Version: 2021.2 %global uversion %version %global sover 2021 -Release: 4%{?dist} +Release: 1%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -103,6 +103,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/cmake/VOTCA_XTP %changelog +* Mon Sep 20 2021 Christoph Junghans - 2021.2-1 +- version bump to v2021.2 (bug #2005701) + * Tue Aug 10 2021 Orion Poplawski - 2021.1-4 - Rebuild for hdf5 1.10.7 From e6557125fb1befe989436635ee5f71d295847a37 Mon Sep 17 00:00:00 2001 From: Orion Poplawski Date: Sat, 20 Nov 2021 21:43:19 -0700 Subject: [PATCH 47/52] Rebuild for hdf5 1.12.1 --- votca-xtp.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 4d061f1..6b687ab 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -2,7 +2,7 @@ Name: votca-xtp Version: 2021.2 %global uversion %version %global sover 2021 -Release: 1%{?dist} +Release: 2%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org @@ -103,6 +103,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/cmake/VOTCA_XTP %changelog +* Sun Nov 21 2021 Orion Poplawski - 2021.2-2 +- Rebuild for hdf5 1.12.1 + * Mon Sep 20 2021 Christoph Junghans - 2021.2-1 - version bump to v2021.2 (bug #2005701) From ed60d64449dc1861ab501b4009033dd883bd7740 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 30 Nov 2021 17:03:02 -0700 Subject: [PATCH 48/52] Version bump to 2022-rc.1 --- .gitignore | 1 + sources | 2 +- votca-xtp.spec | 23 ++++++++++++++--------- 3 files changed, 16 insertions(+), 10 deletions(-) diff --git a/.gitignore b/.gitignore index cbdbdb2..fa44f7b 100644 --- a/.gitignore +++ b/.gitignore @@ -20,3 +20,4 @@ /votca-xtp-2021.tar.gz /votca-xtp-2021.1.tar.gz /votca-xtp-2021.2.tar.gz +/votca-2022-rc.1.tar.gz diff --git a/sources b/sources index cf54724..bafebfc 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-xtp-2021.2.tar.gz) = d79e2e8973ad35a47ac0b1872cc6906aaec3881f4c8dc5ef4d9001b661212592bc309b1a82982db9c4d2827ba7749cd0bbc3134e29798c0bfaf794dee04a7cb6 +SHA512 (votca-2022-rc.1.tar.gz) = 46a9dbbac663f3e3cceeb5803af108d623a1774d916347c9e6e8cbcbd05297d980132a4ee4508c42e98e567ca8bd38f301aeab4a3bf2f3dcf056333dbe667c97 diff --git a/votca-xtp.spec b/votca-xtp.spec index 6b687ab..a8894f6 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -1,12 +1,12 @@ Name: votca-xtp -Version: 2021.2 -%global uversion %version -%global sover 2021 -Release: 2%{?dist} +Version: 2022~rc1 +%global uversion 2022-rc.1 +%global sover 2022 +Release: 1%{?dist} Summary: VOTCA excitation and charge properties module License: ASL 2.0 URL: http://www.votca.org -Source0: https://github.com/votca/xtp/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz +Source0: https://github.com/votca/votca/archive/v%{uversion}.tar.gz#/votca-%{uversion}.tar.gz BuildRequires: gcc-c++ BuildRequires: cmake3 @@ -71,9 +71,10 @@ coarse-graining of various systems. The core is written in C++. This package contains architecture independent data files for VOTCA XTP. %prep -%setup -qn xtp-%{uversion} +%setup -qn votca-%{uversion} %build +%global _vpath_srcdir xtp %{cmake3} -DCMAKE_BUILD_TYPE=Release -DENABLE_TESTING=ON %cmake_build @@ -86,15 +87,16 @@ This package contains architecture independent data files for VOTCA XTP. %ldconfig_scriptlets libs %files -%doc CHANGELOG.rst NOTICE.rst README.rst +%doc CHANGELOG.rst xtp/NOTICE.rst README.rst %{_bindir}/xtp_* +%{_mandir}/man1/xtp_*.1.* %files common -%license LICENSE.rst +%license xtp/LICENSE.rst %{_datadir}/votca/xtp %files libs -%license LICENSE.rst +%license xtp/LICENSE.rst %{_libdir}/libvotca_xtp.so.%{sover} %files devel @@ -103,6 +105,9 @@ This package contains architecture independent data files for VOTCA XTP. %{_libdir}/cmake/VOTCA_XTP %changelog +* Tue Nov 30 2021 Christoph Junghans - 2022~rc1-1 +- Version bump to 2022-rc.1 + * Sun Nov 21 2021 Orion Poplawski - 2021.2-2 - Rebuild for hdf5 1.12.1 From dfd1568284778b268ea72ae4f43906545362f150 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 30 Nov 2021 17:54:39 -0700 Subject: [PATCH 49/52] added missing dep --- votca-xtp.spec | 1 + 1 file changed, 1 insertion(+) diff --git a/votca-xtp.spec b/votca-xtp.spec index a8894f6..78812c7 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -17,6 +17,7 @@ BuildRequires: fftw-devel BuildRequires: pkgconfig BuildRequires: boost-devel BuildRequires: libint2-devel +BuildRequires: ecpint-devel BuildRequires: votca-csg-devel = %{version} BuildRequires: votca-csg = %{version} From e5ad274dbe2cee1aae1ae4ae8950a3ab4d784a89 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 1 Dec 2021 09:10:59 -0700 Subject: [PATCH 50/52] fix deps again --- votca-xtp.spec | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/votca-xtp.spec b/votca-xtp.spec index 78812c7..2c535f9 100644 --- a/votca-xtp.spec +++ b/votca-xtp.spec @@ -17,7 +17,7 @@ BuildRequires: fftw-devel BuildRequires: pkgconfig BuildRequires: boost-devel BuildRequires: libint2-devel -BuildRequires: ecpint-devel +BuildRequires: libecpint-devel BuildRequires: votca-csg-devel = %{version} BuildRequires: votca-csg = %{version} From e3772f577b65261ff31a8efddd2fb19ba8e8fde9 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 12 Jan 2022 19:34:58 -0700 Subject: [PATCH 51/52] Replaced by 'votca' package --- .gitignore | 23 ----- dead.package | 1 + sources | 1 - votca-xtp.spec | 241 ------------------------------------------------- 4 files changed, 1 insertion(+), 265 deletions(-) delete mode 100644 .gitignore create mode 100644 dead.package delete mode 100644 sources delete mode 100644 votca-xtp.spec diff --git a/.gitignore b/.gitignore deleted file mode 100644 index fa44f7b..0000000 --- a/.gitignore +++ /dev/null @@ -1,23 +0,0 @@ -/votca-xtp*.src.rpm -/votca-xtp-1.4_rc1.tar.gz -/votca-xtp-manual-1.4_rc1.pdf -/votca-xtp-1.4.tar.gz -/votca-xtp-manual-1.4.pdf -/votca-xtp-manual-1.4.1.pdf -/votca-xtp-1.4.1.tar.gz -/votca-xtp-1.5.tar.gz -/votca-xtp-manual-1.5.pdf -/votca-xtp-manual-1.5.1.pdf -/votca-xtp-1.5.1.tar.gz -/votca-xtp-1.6_rc1.tar.gz -/votca-xtp-1.6_rc2.tar.gz -/votca-xtp-1.6.tar.gz -/votca-xtp-1.6.1.tar.gz -/votca-xtp-1.6.2.tar.gz -/votca-xtp-1.6.3.tar.gz -/votca-xtp-1.6.4.tar.gz -/votca-xtp-2021-rc.1.tar.gz -/votca-xtp-2021.tar.gz -/votca-xtp-2021.1.tar.gz -/votca-xtp-2021.2.tar.gz -/votca-2022-rc.1.tar.gz diff --git a/dead.package b/dead.package new file mode 100644 index 0000000..7134a13 --- /dev/null +++ b/dead.package @@ -0,0 +1 @@ +Replaced by 'votca' package diff --git a/sources b/sources deleted file mode 100644 index bafebfc..0000000 --- a/sources +++ /dev/null @@ -1 +0,0 @@ -SHA512 (votca-2022-rc.1.tar.gz) = 46a9dbbac663f3e3cceeb5803af108d623a1774d916347c9e6e8cbcbd05297d980132a4ee4508c42e98e567ca8bd38f301aeab4a3bf2f3dcf056333dbe667c97 diff --git a/votca-xtp.spec b/votca-xtp.spec deleted file mode 100644 index 2c535f9..0000000 --- a/votca-xtp.spec +++ /dev/null @@ -1,241 +0,0 @@ -Name: votca-xtp -Version: 2022~rc1 -%global uversion 2022-rc.1 -%global sover 2022 -Release: 1%{?dist} -Summary: VOTCA excitation and charge properties module -License: ASL 2.0 -URL: http://www.votca.org -Source0: https://github.com/votca/votca/archive/v%{uversion}.tar.gz#/votca-%{uversion}.tar.gz - -BuildRequires: gcc-c++ -BuildRequires: cmake3 -BuildRequires: eigen3-devel -BuildRequires: libxc-devel -BuildRequires: hdf5-devel -BuildRequires: fftw-devel -BuildRequires: pkgconfig -BuildRequires: boost-devel -BuildRequires: libint2-devel -BuildRequires: libecpint-devel -BuildRequires: votca-csg-devel = %{version} -BuildRequires: votca-csg = %{version} - -Requires: %{name}-common = %{version}-%{release} -Requires: %{name}-libs%{_isa} = %{version}-%{release} - -# https://github.com/votca/xtp/issues/652 -ExcludeArch: %ix86 %arm - - -%description -Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is -a package intended to reduce the amount of routine work when doing systematic -coarse-graining of various systems. The core is written in C++. - -This package contains the excitation and charge properties module of VOTCA -package. - -%package libs -Summary: Libraries for VOTCA excitation and charge properties module - -%description libs -Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is -a package intended to reduce the amount of routine work when doing systematic -coarse-graining of various systems. The core is written in C++. - -This package contains libraries for the excitation and charge properties -module of VOTCA package. - -%package devel -Summary: Development headers and libraries for VOTCA XTP -Requires: %{name}-libs%{_isa} = %{version}-%{release} -Requires: votca-csg-devel%{_isa} = %{version} - -%description devel -Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is -a package intended to reduce the amount of routine work when doing systematic -coarse-graining of various systems. The core is written in C++. - -This package contains development headers and libraries for the excitation and -charge properties module. - -%package common -Summary: Architecture independent data files for VOTCA XTP -BuildArch: noarch - -%description common -Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is -a package intended to reduce the amount of routine work when doing systematic -coarse-graining of various systems. The core is written in C++. - -This package contains architecture independent data files for VOTCA XTP. - -%prep -%setup -qn votca-%{uversion} - -%build -%global _vpath_srcdir xtp -%{cmake3} -DCMAKE_BUILD_TYPE=Release -DENABLE_TESTING=ON -%cmake_build - -%install -%cmake_install - -%check -%ctest - -%ldconfig_scriptlets libs - -%files -%doc CHANGELOG.rst xtp/NOTICE.rst README.rst -%{_bindir}/xtp_* -%{_mandir}/man1/xtp_*.1.* - -%files common -%license xtp/LICENSE.rst -%{_datadir}/votca/xtp - -%files libs -%license xtp/LICENSE.rst -%{_libdir}/libvotca_xtp.so.%{sover} - -%files devel -%{_includedir}/votca/xtp/ -%{_libdir}/libvotca_xtp.so -%{_libdir}/cmake/VOTCA_XTP - -%changelog -* Tue Nov 30 2021 Christoph Junghans - 2022~rc1-1 -- Version bump to 2022-rc.1 - -* Sun Nov 21 2021 Orion Poplawski - 2021.2-2 -- Rebuild for hdf5 1.12.1 - -* Mon Sep 20 2021 Christoph Junghans - 2021.2-1 -- version bump to v2021.2 (bug #2005701) - -* Tue Aug 10 2021 Orion Poplawski - 2021.1-4 -- Rebuild for hdf5 1.10.7 - -* Sat Aug 07 2021 Jonathan Wakely - 2021.1-3 -- Rebuilt for Boost 1.76 - -* Fri Jul 23 2021 Fedora Release Engineering - 2021.1-2 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild - -* Sun Jul 18 2021 Christoph Junghans - 2021.1-1 -- Version bump to v2021.1 (bug #1983383) - -* Sat Mar 13 2021 Christoph Junghans - 2021-1 -- Version bump to v2021 (bug #1938406) - -* Wed Jan 27 2021 Fedora Release Engineering - 2021~rc1-3 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild - -* Fri Jan 22 2021 Jonathan Wakely - 2021~rc1-2 -- Rebuilt for Boost 1.75 - -* Thu Jan 21 17:10:34 MST 2021 Christoph Junghans - 2021~rc1-1 -- Version bump to 2021~rc1 (bug #1916970) - -* Tue Jan 12 15:04:24 MST 2021 Christoph Junghans - 1.6.4-1 -- Version bump to v1.6.4 (bug #1915546) - -* Wed Dec 9 18:52:59 MST 2020 Christoph Junghans - 1.6.3-1 -- Version bump to 1.6.3 (bug #1905887) - -* Sat Aug 22 2020 Christoph Junghans - 1.6.2-1 -- Version bump to v1.6.2 (bug #1871343) - -* Tue Aug 04 2020 Christoph Junghans - 1.6.1-5 -- Fix out-of-source build on F33 (bug#1865611) - -* Sat Aug 01 2020 Fedora Release Engineering - 1.6.1-4 -- Second attempt - Rebuilt for - https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild - -* Wed Jul 29 2020 Fedora Release Engineering - 1.6.1-3 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild - -* Thu Jun 25 2020 Orion Poplawski - 1.6.1-2 -- Rebuild for hdf5 1.10.6 - -* Sun Jun 21 2020 Christoph Junghans - 1.6.1-1 -- Version bump to v1.6.1 - -* Sat May 30 2020 Jonathan Wakely - 1.6-2 -- Rebuilt for Boost 1.73 - -* Sat Apr 18 2020 Christoph Junghans - 1.6-1 -- Version bump to v1.6 (bug #1825475) -- Drop 381.patch - merged upstream - -* Mon Feb 10 2020 Christoph Junghans - 1.6~rc2-1 -- Version bump to 1.6~rc2 -- Drop 345.patch & 347.patch - merged upstream -- Add 381.patch to fix 32-bit build - -* Fri Jan 31 2020 Fedora Release Engineering - 1.6-0.3rc1 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild - -* Thu Dec 12 2019 Christoph Junghans - 1.6-0.2rc1 -- Added upstream 347.patch to fix 32bit builds -- Added upstream 345.patch to fix failing tests - -* Thu Dec 05 2019 Christoph Junghans - 1.6-0.1rc1 -- Version bump to 1.6_rc1 (bug #1779897) - -* Fri Nov 22 2019 Christoph Junghans - 1.5.1-1 -- Version bump to 1.5.1 (bug #1774855) - -* Sat Jul 27 2019 Fedora Release Engineering - 1.5-1.3 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild - -* Tue Mar 12 2019 Orion Poplawski - 1.5-1.2 -- Rebuild for hdf5 1.10.5 - -* Sun Feb 03 2019 Fedora Release Engineering - 1.5-1.1 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild - -* Sat Feb 02 2019 Christoph Junghans - 1.5-1 -- Version bump to v1.5 (bug #1667602) -- drop 55.patch, merged upstream -- Fix FTBFS (bug #1606654) - -* Sat Jul 14 2018 Fedora Release Engineering - 1.4.1-1.3 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild - -* Fri Feb 09 2018 Fedora Release Engineering - 1.4.1-1.2 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild - -* Wed Jan 31 2018 Christoph Junghans - 1.4.1-1.1 -- Rebuilt for Boost 1.66 -- Add 55.patch - -* Sun Sep 03 2017 Christoph Junghans - 1.4.1-1 -- Update to 1.4.1 (#1487881) - -* Thu Aug 03 2017 Fedora Release Engineering - 1.4-2.4 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild - -* Thu Jul 27 2017 Fedora Release Engineering - 1.4-2.3 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild - -* Mon Jul 24 2017 Björn Esser - 1.4-2.2 -- Rebuilt for Boost 1.64 - -* Mon May 15 2017 Fedora Release Engineering - 1.4-2.1 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild - -* Tue Feb 07 2017 Kalev Lember - 1.4-2 -- Rebuilt for Boost 1.63 - -* Sun Oct 30 2016 Christoph Junghans - 1.4-1 -- Update to 1.4 - -* Mon Oct 03 2016 Christoph Junghans - 1.4-0.2rc1 -- Changes from review (bug #1380540) - -* Wed Sep 28 2016 Christoph Junghans - 1.4-0.1rc1 -- Imported 1.4_rc1 From 7858404177a0e71fd33c9129b906b0cd61458724 Mon Sep 17 00:00:00 2001 From: Troy Dawson Date: Mon, 31 Jan 2022 17:55:42 -0800 Subject: [PATCH 52/52] epel8-playground decommissioned : https://pagure.io/epel/issue/136 --- .gitignore | 0 dead.package | 1 + sources | 0 3 files changed, 1 insertion(+) delete mode 100644 .gitignore create mode 100644 dead.package delete mode 100644 sources diff --git a/.gitignore b/.gitignore deleted file mode 100644 index e69de29..0000000 diff --git a/dead.package b/dead.package new file mode 100644 index 0000000..a72aec0 --- /dev/null +++ b/dead.package @@ -0,0 +1 @@ +epel8-playground decommissioned : https://pagure.io/epel/issue/136 diff --git a/sources b/sources deleted file mode 100644 index e69de29..0000000