From 80b580b3de81cea6841d7090f32e771740abf86c Mon Sep 17 00:00:00 2001 From: Jussi Lehtola Date: Mon, 24 Jan 2011 20:00:40 +0200 Subject: [PATCH 01/24] Initial import. --- .gitignore | 1 + ape.spec | 68 ++++++++++++++++++++++++++++++++++++++++++++++++++++++ sources | 1 + 3 files changed, 70 insertions(+) create mode 100644 ape.spec diff --git a/.gitignore b/.gitignore index e69de29..1ffdee1 100644 --- a/.gitignore +++ b/.gitignore @@ -0,0 +1 @@ +/ape-1.1.0.tar.gz diff --git a/ape.spec b/ape.spec new file mode 100644 index 0000000..f0f3c35 --- /dev/null +++ b/ape.spec @@ -0,0 +1,68 @@ +Name: ape +Version: 1.1.0 +Release: 1%{?dist} +Summary: A tool for generating atomic pseudopotentials within a DFT framework +Group: Applications/Engineering +License: GPLv2+ +URL: http://www.tddft.org/programs/APE +Source0: http://www.tddft.org/programs/APE/sites/default/files/ape-%{version}.tar.gz +BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX) + +BuildRequires: gcc-gfortran +BuildRequires: gsl-devel +BuildRequires: libxc-devel + +Requires(post): info +Requires(preun): info + +%description +APE (Atomic Pseudopotential Engine) is a tool for generating atomic +pseudopotentials within a Density-Functional Theory framework. + +%prep +%setup -q + +%build +# The APE configure script uses FCFLAGS instead of FFLAGS declared by the configure macro. +export FC=gfortran +export FCFLAGS="%{optflags} -ffree-form -ffree-line-length-none -I%{_fmoddir}" +%configure +# SMP make is not working. +#make %{?_smp_mflags} +make + +%install +rm -rf %{buildroot} +make install DESTDIR=%{buildroot} +# Get rid of spurious directory +rm -rf %{buildroot}%{_infodir}/dir +# Get rid of testsuite, it's already run in check phase. +rm -rf %{buildroot}%{_datadir}/ape +rm %{buildroot}%{_bindir}/ape-run* + +%clean +rm -rf %{buildroot} + +%post +/sbin/install-info %{_infodir}/%{name}.info %{_infodir}/dir || : + +%preun +if [ $1 = 0 ] ; then + /sbin/install-info --delete %{_infodir}/%{name}.info %{_infodir}/dir || : +fi + +%check +# Add binary to PATH +export PATH=$PATH:`pwd`/src +cd testsuite +./ape-run_testsuite -l + +%files +%defattr(-,root,root,-) +%doc AUTHORS ChangeLog COPYING NEWS README TODO sample +%{_bindir}/ape +%{_infodir}/ape.info.* + +%changelog +* Tue Jan 18 2011 Jussi Lehtola - 1.1.0-1 +- Initial spec. diff --git a/sources b/sources index e69de29..40232fa 100644 --- a/sources +++ b/sources @@ -0,0 +1 @@ +423de21a16aa806d67c2bdba20ba5c55 ape-1.1.0.tar.gz From 5d1805de2117b93826f71d5afcfe92e6928386a8 Mon Sep 17 00:00:00 2001 From: Jussi Lehtola Date: Tue, 25 Jan 2011 12:11:46 +0200 Subject: [PATCH 02/24] Initial import. --- ape.spec | 68 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ sources | 1 + 2 files changed, 69 insertions(+) create mode 100644 ape.spec diff --git a/ape.spec b/ape.spec new file mode 100644 index 0000000..f0f3c35 --- /dev/null +++ b/ape.spec @@ -0,0 +1,68 @@ +Name: ape +Version: 1.1.0 +Release: 1%{?dist} +Summary: A tool for generating atomic pseudopotentials within a DFT framework +Group: Applications/Engineering +License: GPLv2+ +URL: http://www.tddft.org/programs/APE +Source0: http://www.tddft.org/programs/APE/sites/default/files/ape-%{version}.tar.gz +BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX) + +BuildRequires: gcc-gfortran +BuildRequires: gsl-devel +BuildRequires: libxc-devel + +Requires(post): info +Requires(preun): info + +%description +APE (Atomic Pseudopotential Engine) is a tool for generating atomic +pseudopotentials within a Density-Functional Theory framework. + +%prep +%setup -q + +%build +# The APE configure script uses FCFLAGS instead of FFLAGS declared by the configure macro. +export FC=gfortran +export FCFLAGS="%{optflags} -ffree-form -ffree-line-length-none -I%{_fmoddir}" +%configure +# SMP make is not working. +#make %{?_smp_mflags} +make + +%install +rm -rf %{buildroot} +make install DESTDIR=%{buildroot} +# Get rid of spurious directory +rm -rf %{buildroot}%{_infodir}/dir +# Get rid of testsuite, it's already run in check phase. +rm -rf %{buildroot}%{_datadir}/ape +rm %{buildroot}%{_bindir}/ape-run* + +%clean +rm -rf %{buildroot} + +%post +/sbin/install-info %{_infodir}/%{name}.info %{_infodir}/dir || : + +%preun +if [ $1 = 0 ] ; then + /sbin/install-info --delete %{_infodir}/%{name}.info %{_infodir}/dir || : +fi + +%check +# Add binary to PATH +export PATH=$PATH:`pwd`/src +cd testsuite +./ape-run_testsuite -l + +%files +%defattr(-,root,root,-) +%doc AUTHORS ChangeLog COPYING NEWS README TODO sample +%{_bindir}/ape +%{_infodir}/ape.info.* + +%changelog +* Tue Jan 18 2011 Jussi Lehtola - 1.1.0-1 +- Initial spec. diff --git a/sources b/sources index e69de29..40232fa 100644 --- a/sources +++ b/sources @@ -0,0 +1 @@ +423de21a16aa806d67c2bdba20ba5c55 ape-1.1.0.tar.gz From bdfd09c0b15c06fd99733d012d0e94d74e711bd8 Mon Sep 17 00:00:00 2001 From: Jussi Lehtola Date: Wed, 26 Jan 2011 16:33:20 +0200 Subject: [PATCH 03/24] Disable %check phase. --- ape.spec | 22 ++++++++++++++++------ 1 file changed, 16 insertions(+), 6 deletions(-) diff --git a/ape.spec b/ape.spec index f0f3c35..7da32ff 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 1.1.0 -Release: 1%{?dist} +Release: 2%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -51,11 +51,16 @@ if [ $1 = 0 ] ; then /sbin/install-info --delete %{_infodir}/%{name}.info %{_infodir}/dir || : fi -%check -# Add binary to PATH -export PATH=$PATH:`pwd`/src -cd testsuite -./ape-run_testsuite -l +# Check phase is disabled, since it fails sometimes on 32-bit architectures due +# to some hardly catchable rounding error, which has been fixed in the middle +# of big changes all over the program sometime after the release of 1.1.0. +# It should be enabled when version 1.2 is released. + +#%check +## Add binary to PATH +#export PATH=$PATH:`pwd`/src +#cd testsuite +#./ape-run_testsuite -l %files %defattr(-,root,root,-) @@ -64,5 +69,10 @@ cd testsuite %{_infodir}/ape.info.* %changelog +* Wed Jan 26 2011 Jussi Lehtola - 1.1.0-2 +- Disable %%check phase due to problems on 32-bit architectures. It needs to be + re-enabled when version 1.2 (which does not suffer from the rounding issues + causing the problems) is released. + * Tue Jan 18 2011 Jussi Lehtola - 1.1.0-1 - Initial spec. From 700598f88f13f90c48a6e2c1aa20c934eaed3059 Mon Sep 17 00:00:00 2001 From: Jussi Lehtola Date: Wed, 26 Jan 2011 16:42:55 +0200 Subject: [PATCH 04/24] Disable %check phase. --- ape.spec | 22 ++++++++++++++++------ 1 file changed, 16 insertions(+), 6 deletions(-) diff --git a/ape.spec b/ape.spec index f0f3c35..7da32ff 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 1.1.0 -Release: 1%{?dist} +Release: 2%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -51,11 +51,16 @@ if [ $1 = 0 ] ; then /sbin/install-info --delete %{_infodir}/%{name}.info %{_infodir}/dir || : fi -%check -# Add binary to PATH -export PATH=$PATH:`pwd`/src -cd testsuite -./ape-run_testsuite -l +# Check phase is disabled, since it fails sometimes on 32-bit architectures due +# to some hardly catchable rounding error, which has been fixed in the middle +# of big changes all over the program sometime after the release of 1.1.0. +# It should be enabled when version 1.2 is released. + +#%check +## Add binary to PATH +#export PATH=$PATH:`pwd`/src +#cd testsuite +#./ape-run_testsuite -l %files %defattr(-,root,root,-) @@ -64,5 +69,10 @@ cd testsuite %{_infodir}/ape.info.* %changelog +* Wed Jan 26 2011 Jussi Lehtola - 1.1.0-2 +- Disable %%check phase due to problems on 32-bit architectures. It needs to be + re-enabled when version 1.2 (which does not suffer from the rounding issues + causing the problems) is released. + * Tue Jan 18 2011 Jussi Lehtola - 1.1.0-1 - Initial spec. From ff46606bece5c1aea9ea3de7075bf2bbe690e9ae Mon Sep 17 00:00:00 2001 From: Dennis Gilmore Date: Mon, 7 Feb 2011 19:45:33 -0600 Subject: [PATCH 05/24] - Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild --- ape.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/ape.spec b/ape.spec index 7da32ff..9a038ce 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 1.1.0 -Release: 2%{?dist} +Release: 3%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -69,6 +69,9 @@ fi %{_infodir}/ape.info.* %changelog +* Mon Feb 07 2011 Fedora Release Engineering - 1.1.0-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild + * Wed Jan 26 2011 Jussi Lehtola - 1.1.0-2 - Disable %%check phase due to problems on 32-bit architectures. It needs to be re-enabled when version 1.2 (which does not suffer from the rounding issues From b23d625aabe69373dc680d50e1de7418df48b7a8 Mon Sep 17 00:00:00 2001 From: Dennis Gilmore Date: Thu, 12 Jan 2012 15:39:08 -0600 Subject: [PATCH 06/24] - Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild --- ape.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/ape.spec b/ape.spec index 9a038ce..1f27ecd 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 1.1.0 -Release: 3%{?dist} +Release: 4%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -69,6 +69,9 @@ fi %{_infodir}/ape.info.* %changelog +* Thu Jan 12 2012 Fedora Release Engineering - 1.1.0-4 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild + * Mon Feb 07 2011 Fedora Release Engineering - 1.1.0-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild From 0346b6175baa8c92f66d164d2ea03b3d0f302c98 Mon Sep 17 00:00:00 2001 From: Jussi Lehtola Date: Sat, 7 Jul 2012 13:15:00 +0300 Subject: [PATCH 07/24] Update to 2.0.0. --- .gitignore | 1 + ape.spec | 7 +++++-- sources | 2 +- 3 files changed, 7 insertions(+), 3 deletions(-) diff --git a/.gitignore b/.gitignore index 1ffdee1..26e68be 100644 --- a/.gitignore +++ b/.gitignore @@ -1 +1,2 @@ /ape-1.1.0.tar.gz +/ape-2.0.0.tar.gz diff --git a/ape.spec b/ape.spec index 1f27ecd..153b418 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape -Version: 1.1.0 -Release: 4%{?dist} +Version: 2.0.0 +Release: 1%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -69,6 +69,9 @@ fi %{_infodir}/ape.info.* %changelog +* Sat Jul 07 2012 Jussi Lehtola - 2.0.0-1 +- Update to 2.0.0. + * Thu Jan 12 2012 Fedora Release Engineering - 1.1.0-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild diff --git a/sources b/sources index 40232fa..3350295 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -423de21a16aa806d67c2bdba20ba5c55 ape-1.1.0.tar.gz +8a19960b75252298c97720b085515b92 ape-2.0.0.tar.gz From ce242999a31bb738c5116e866d02635b357a6213 Mon Sep 17 00:00:00 2001 From: Dennis Gilmore Date: Wed, 18 Jul 2012 11:24:16 -0500 Subject: [PATCH 08/24] - Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild --- ape.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/ape.spec b/ape.spec index 153b418..0b4d43c 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 2.0.0 -Release: 1%{?dist} +Release: 2%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -69,6 +69,9 @@ fi %{_infodir}/ape.info.* %changelog +* Wed Jul 18 2012 Fedora Release Engineering - 2.0.0-2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild + * Sat Jul 07 2012 Jussi Lehtola - 2.0.0-1 - Update to 2.0.0. From c25eb5f5c73a31bfdca680965ed652c99cf71d65 Mon Sep 17 00:00:00 2001 From: Jussi Lehtola Date: Mon, 10 Dec 2012 13:43:31 +0200 Subject: [PATCH 09/24] Update to 2.0.2, build against libxc 2.0.0. --- .gitignore | 1 + ape-2.0.2-libxc2.patch | 42 ++++++++++++++++++++++++++++++++++++++++++ ape.spec | 12 ++++++++++-- sources | 2 +- 4 files changed, 54 insertions(+), 3 deletions(-) create mode 100644 ape-2.0.2-libxc2.patch diff --git a/.gitignore b/.gitignore index 26e68be..7682451 100644 --- a/.gitignore +++ b/.gitignore @@ -1,2 +1,3 @@ /ape-1.1.0.tar.gz /ape-2.0.0.tar.gz +/ape-2.0.2.tar.gz diff --git a/ape-2.0.2-libxc2.patch b/ape-2.0.2-libxc2.patch new file mode 100644 index 0000000..2250dfa --- /dev/null +++ b/ape-2.0.2-libxc2.patch @@ -0,0 +1,42 @@ +diff -up ape-2.0.2/src/functionals.F90.orig ape-2.0.2/src/functionals.F90 +--- ape-2.0.2/src/functionals.F90.orig 2012-10-12 11:26:54.000000000 +0300 ++++ ape-2.0.2/src/functionals.F90 2012-12-10 13:41:50.559850761 +0200 +@@ -412,7 +412,7 @@ contains + end if + end if + if (functl%family == XC_FAMILY_MGGA) then +- ltau(1:nspin) = tau(i, 1:nspin) ++ ltau(1:nspin) = tau(i, 1:nspin)/M_TWO + lld(1:nspin) = rho_lapl(i, 1:nspin) + end if + +@@ -455,7 +455,7 @@ contains + end if + if(functl%family == XC_FAMILY_MGGA) then + dedld(i, 1:nspin) = dedld(i, 1:nspin) + ldedld(1:nspin) +- vtau(i, 1:nspin) = vtau(i, 1:nspin) + dedtau(1:nspin) ++ vtau(i, 1:nspin) = vtau(i, 1:nspin) + dedtau(1:nspin)/M_TWO + else + vtau(i, 1:nspin) = M_ZERO + end if +@@ -595,7 +595,7 @@ contains + call xc_f90_gga_exc(functl%conf, 1, d(1), sigma(1), ltau(1)) + end select + +- tau(i, is) = ltau(1)*d(is) ++ tau(i, is) = ltau(1)*d(is)*M_TWO + end do + end do + +diff -up ape-2.0.2/src/parser_symbols.F90.orig ape-2.0.2/src/parser_symbols.F90 +--- ape-2.0.2/src/parser_symbols.F90.orig 2012-10-12 11:26:54.000000000 +0300 ++++ ape-2.0.2/src/parser_symbols.F90 2012-12-10 13:40:42.520765699 +0200 +@@ -218,7 +218,7 @@ contains + ! metaGGAs + call oct_parse_putsym("mgga_x_lta", XC_MGGA_X_LTA) + call oct_parse_putsym("mgga_x_tpss", XC_MGGA_X_TPSS) +- call oct_parse_putsym("mgga_x_m06l", XC_MGGA_X_M06L) ++ call oct_parse_putsym("mgga_x_m06l", XC_MGGA_X_M06_L) + call oct_parse_putsym("mgga_x_gvt4", XC_MGGA_X_GVT4) + call oct_parse_putsym("mgga_x_tau_hcth", XC_MGGA_X_TAU_HCTH) + call oct_parse_putsym("mgga_x_br89", XC_MGGA_X_BR89) diff --git a/ape.spec b/ape.spec index 0b4d43c..6e4b641 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape -Version: 2.0.0 -Release: 2%{?dist} +Version: 2.0.2 +Release: 1%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -8,6 +8,9 @@ URL: http://www.tddft.org/programs/APE Source0: http://www.tddft.org/programs/APE/sites/default/files/ape-%{version}.tar.gz BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX) +# Build against libxc 2.0.0 +Patch0: ape-2.0.2-libxc2.patch + BuildRequires: gcc-gfortran BuildRequires: gsl-devel BuildRequires: libxc-devel @@ -21,6 +24,7 @@ pseudopotentials within a Density-Functional Theory framework. %prep %setup -q +%patch0 -p1 %build # The APE configure script uses FCFLAGS instead of FFLAGS declared by the configure macro. @@ -69,6 +73,10 @@ fi %{_infodir}/ape.info.* %changelog +* Mon Dec 10 2012 Susi Lehtola - 2.0.2-1 +- Update to 2.0.2. +- Build against libxc 2.0.0. + * Wed Jul 18 2012 Fedora Release Engineering - 2.0.0-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild diff --git a/sources b/sources index 3350295..21561b6 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -8a19960b75252298c97720b085515b92 ape-2.0.0.tar.gz +cfc662ed4e92c21e959469d72fb754f5 ape-2.0.2.tar.gz From 1fb16f1f78a58f7234dd3018408de9247648a9bb Mon Sep 17 00:00:00 2001 From: Dennis Gilmore Date: Wed, 13 Feb 2013 10:51:51 -0600 Subject: [PATCH 10/24] - Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild --- ape.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/ape.spec b/ape.spec index 6e4b641..64e4a58 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 2.0.2 -Release: 1%{?dist} +Release: 2%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -73,6 +73,9 @@ fi %{_infodir}/ape.info.* %changelog +* Wed Feb 13 2013 Fedora Release Engineering - 2.0.2-2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild + * Mon Dec 10 2012 Susi Lehtola - 2.0.2-1 - Update to 2.0.2. - Build against libxc 2.0.0. From e22ecafcb68093c79fed1a8d89ccefbb7fc17135 Mon Sep 17 00:00:00 2001 From: Jussi Lehtola Date: Wed, 6 Mar 2013 16:06:21 +0200 Subject: [PATCH 11/24] Update to 2.1.0. --- .gitignore | 1 + ape-2.0.2-libxc2.patch | 42 ------------------------------------------ ape.spec | 22 +++++++++++----------- sources | 2 +- 4 files changed, 13 insertions(+), 54 deletions(-) delete mode 100644 ape-2.0.2-libxc2.patch diff --git a/.gitignore b/.gitignore index 7682451..68fa241 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,4 @@ /ape-1.1.0.tar.gz /ape-2.0.0.tar.gz /ape-2.0.2.tar.gz +/ape-2.1.0.tar.gz diff --git a/ape-2.0.2-libxc2.patch b/ape-2.0.2-libxc2.patch deleted file mode 100644 index 2250dfa..0000000 --- a/ape-2.0.2-libxc2.patch +++ /dev/null @@ -1,42 +0,0 @@ -diff -up ape-2.0.2/src/functionals.F90.orig ape-2.0.2/src/functionals.F90 ---- ape-2.0.2/src/functionals.F90.orig 2012-10-12 11:26:54.000000000 +0300 -+++ ape-2.0.2/src/functionals.F90 2012-12-10 13:41:50.559850761 +0200 -@@ -412,7 +412,7 @@ contains - end if - end if - if (functl%family == XC_FAMILY_MGGA) then -- ltau(1:nspin) = tau(i, 1:nspin) -+ ltau(1:nspin) = tau(i, 1:nspin)/M_TWO - lld(1:nspin) = rho_lapl(i, 1:nspin) - end if - -@@ -455,7 +455,7 @@ contains - end if - if(functl%family == XC_FAMILY_MGGA) then - dedld(i, 1:nspin) = dedld(i, 1:nspin) + ldedld(1:nspin) -- vtau(i, 1:nspin) = vtau(i, 1:nspin) + dedtau(1:nspin) -+ vtau(i, 1:nspin) = vtau(i, 1:nspin) + dedtau(1:nspin)/M_TWO - else - vtau(i, 1:nspin) = M_ZERO - end if -@@ -595,7 +595,7 @@ contains - call xc_f90_gga_exc(functl%conf, 1, d(1), sigma(1), ltau(1)) - end select - -- tau(i, is) = ltau(1)*d(is) -+ tau(i, is) = ltau(1)*d(is)*M_TWO - end do - end do - -diff -up ape-2.0.2/src/parser_symbols.F90.orig ape-2.0.2/src/parser_symbols.F90 ---- ape-2.0.2/src/parser_symbols.F90.orig 2012-10-12 11:26:54.000000000 +0300 -+++ ape-2.0.2/src/parser_symbols.F90 2012-12-10 13:40:42.520765699 +0200 -@@ -218,7 +218,7 @@ contains - ! metaGGAs - call oct_parse_putsym("mgga_x_lta", XC_MGGA_X_LTA) - call oct_parse_putsym("mgga_x_tpss", XC_MGGA_X_TPSS) -- call oct_parse_putsym("mgga_x_m06l", XC_MGGA_X_M06L) -+ call oct_parse_putsym("mgga_x_m06l", XC_MGGA_X_M06_L) - call oct_parse_putsym("mgga_x_gvt4", XC_MGGA_X_GVT4) - call oct_parse_putsym("mgga_x_tau_hcth", XC_MGGA_X_TAU_HCTH) - call oct_parse_putsym("mgga_x_br89", XC_MGGA_X_BR89) diff --git a/ape.spec b/ape.spec index 64e4a58..1efd62f 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape -Version: 2.0.2 -Release: 2%{?dist} +Version: 2.1.0 +Release: 1%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -8,9 +8,6 @@ URL: http://www.tddft.org/programs/APE Source0: http://www.tddft.org/programs/APE/sites/default/files/ape-%{version}.tar.gz BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX) -# Build against libxc 2.0.0 -Patch0: ape-2.0.2-libxc2.patch - BuildRequires: gcc-gfortran BuildRequires: gsl-devel BuildRequires: libxc-devel @@ -24,12 +21,12 @@ pseudopotentials within a Density-Functional Theory framework. %prep %setup -q -%patch0 -p1 %build # The APE configure script uses FCFLAGS instead of FFLAGS declared by the configure macro. export FC=gfortran export FCFLAGS="%{optflags} -ffree-form -ffree-line-length-none -I%{_fmoddir}" +export FCCPP="cpp -ffreestanding" %configure # SMP make is not working. #make %{?_smp_mflags} @@ -60,11 +57,11 @@ fi # of big changes all over the program sometime after the release of 1.1.0. # It should be enabled when version 1.2 is released. -#%check -## Add binary to PATH -#export PATH=$PATH:`pwd`/src -#cd testsuite -#./ape-run_testsuite -l +%check +# Add binary to PATH +export PATH=$PATH:`pwd`/src +cd testsuite +./ape-run_testsuite -l %files %defattr(-,root,root,-) @@ -73,6 +70,9 @@ fi %{_infodir}/ape.info.* %changelog +* Wed Mar 06 2013 Susi Lehtola - 2.1.0-1 +- Update to 2.1.0. + * Wed Feb 13 2013 Fedora Release Engineering - 2.0.2-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild diff --git a/sources b/sources index 21561b6..e40489f 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -cfc662ed4e92c21e959469d72fb754f5 ape-2.0.2.tar.gz +73b75b8c121ed3425417ff4b8b4cebb1 ape-2.1.0.tar.gz From 4a72f76629c9319d7bc1a7af514386427a1e5308 Mon Sep 17 00:00:00 2001 From: Jussi Lehtola Date: Wed, 6 Mar 2013 17:24:52 +0200 Subject: [PATCH 12/24] Add cpp flags. --- ape.spec | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ape.spec b/ape.spec index 1efd62f..d8d9b1c 100644 --- a/ape.spec +++ b/ape.spec @@ -26,7 +26,7 @@ pseudopotentials within a Density-Functional Theory framework. # The APE configure script uses FCFLAGS instead of FFLAGS declared by the configure macro. export FC=gfortran export FCFLAGS="%{optflags} -ffree-form -ffree-line-length-none -I%{_fmoddir}" -export FCCPP="cpp -ffreestanding" +export FCCPP="cpp -C -ansi -ffreestanding" %configure # SMP make is not working. #make %{?_smp_mflags} From e713e22cd90c7147e8223a05cc94b80c17ecfe0b Mon Sep 17 00:00:00 2001 From: Jussi Lehtola Date: Wed, 6 Mar 2013 17:55:23 +0200 Subject: [PATCH 13/24] Disable tests once again. --- ape.spec | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/ape.spec b/ape.spec index d8d9b1c..df5425b 100644 --- a/ape.spec +++ b/ape.spec @@ -57,11 +57,11 @@ fi # of big changes all over the program sometime after the release of 1.1.0. # It should be enabled when version 1.2 is released. -%check -# Add binary to PATH -export PATH=$PATH:`pwd`/src -cd testsuite -./ape-run_testsuite -l +#%check +## Add binary to PATH +#export PATH=$PATH:`pwd`/src +#cd testsuite +#./ape-run_testsuite -l %files %defattr(-,root,root,-) From d46c30a7eae3bd75ce41728da083534ede34f855 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 16 May 2013 13:27:54 +0300 Subject: [PATCH 14/24] Update tarball for aarch64 support. --- ape.spec | 5 ++++- sources | 2 +- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/ape.spec b/ape.spec index df5425b..9e9d1b6 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 2.1.0 -Release: 1%{?dist} +Release: 2%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -70,6 +70,9 @@ fi %{_infodir}/ape.info.* %changelog +* Thu May 16 2013 Susi Lehtola - 2.1.0-2 +- Update to new tarball with aarch64 support. + * Wed Mar 06 2013 Susi Lehtola - 2.1.0-1 - Update to 2.1.0. diff --git a/sources b/sources index e40489f..e87d91e 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -73b75b8c121ed3425417ff4b8b4cebb1 ape-2.1.0.tar.gz +95eeb9e8c03f7dc412c89140a26abe5f ape-2.1.0.tar.gz From ff4dca6bceabee3e823c4e307aaee53d98ec4b95 Mon Sep 17 00:00:00 2001 From: Dennis Gilmore Date: Fri, 2 Aug 2013 20:29:46 -0500 Subject: [PATCH 15/24] - Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild --- ape.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/ape.spec b/ape.spec index 9e9d1b6..9a254b7 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 2.1.0 -Release: 2%{?dist} +Release: 3%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -70,6 +70,9 @@ fi %{_infodir}/ape.info.* %changelog +* Sat Aug 03 2013 Fedora Release Engineering - 2.1.0-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild + * Thu May 16 2013 Susi Lehtola - 2.1.0-2 - Update to new tarball with aarch64 support. From d9261aeb6ec3e90178fabbebb790dc101e8690e1 Mon Sep 17 00:00:00 2001 From: Dennis Gilmore Date: Fri, 6 Jun 2014 20:08:05 -0500 Subject: [PATCH 16/24] - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild --- ape.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/ape.spec b/ape.spec index 9a254b7..147cef9 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 2.1.0 -Release: 3%{?dist} +Release: 4%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -70,6 +70,9 @@ fi %{_infodir}/ape.info.* %changelog +* Sat Jun 07 2014 Fedora Release Engineering - 2.1.0-4 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild + * Sat Aug 03 2013 Fedora Release Engineering - 2.1.0-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild From c4c416535f9a4a247ce25faff016ec21fc7f607e Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Mon, 9 Jun 2014 09:45:53 +0300 Subject: [PATCH 17/24] Update to 2.2.0. Fix FTBFS. --- .gitignore | 1 + ape-2.2.0-absp.patch | 14 ++++++++++++++ ape.spec | 11 +++++++++-- sources | 2 +- 4 files changed, 25 insertions(+), 3 deletions(-) create mode 100644 ape-2.2.0-absp.patch diff --git a/.gitignore b/.gitignore index 68fa241..1dabc89 100644 --- a/.gitignore +++ b/.gitignore @@ -2,3 +2,4 @@ /ape-2.0.0.tar.gz /ape-2.0.2.tar.gz /ape-2.1.0.tar.gz +/ape-2.2.0.tar.gz diff --git a/ape-2.2.0-absp.patch b/ape-2.2.0-absp.patch new file mode 100644 index 0000000..23abc4c --- /dev/null +++ b/ape-2.2.0-absp.patch @@ -0,0 +1,14 @@ +diff -up ape-2.2.0/src/parser_symbols.F90.orig ape-2.2.0/src/parser_symbols.F90 +--- ape-2.2.0/src/parser_symbols.F90.orig 2013-08-05 16:30:18.000000000 +0300 ++++ ape-2.2.0/src/parser_symbols.F90 2014-06-09 09:40:04.590591873 +0300 +@@ -250,8 +250,8 @@ contains + call oct_parse_putsym("gga_k_yt65", XC_GGA_K_YT65) + call oct_parse_putsym("gga_k_baltin", XC_GGA_K_BALTIN) + call oct_parse_putsym("gga_k_lieb", XC_GGA_K_LIEB) +- call oct_parse_putsym("gga_k_absr1", XC_GGA_K_ABSR1) +- call oct_parse_putsym("gga_k_absr2", XC_GGA_K_ABSR2) ++ call oct_parse_putsym("gga_k_absp1", XC_GGA_K_ABSP1) ++ call oct_parse_putsym("gga_k_absp2", XC_GGA_K_ABSP2) + call oct_parse_putsym("gga_k_gr", XC_GGA_K_GR) + call oct_parse_putsym("gga_k_ludena", XC_GGA_K_LUDENA) + call oct_parse_putsym("gga_k_gp85", XC_GGA_K_GP85) diff --git a/ape.spec b/ape.spec index 147cef9..4364bfb 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape -Version: 2.1.0 -Release: 4%{?dist} +Version: 2.2.0 +Release: 1%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -8,6 +8,9 @@ URL: http://www.tddft.org/programs/APE Source0: http://www.tddft.org/programs/APE/sites/default/files/ape-%{version}.tar.gz BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX) +# ABSR functional is now ABSP +Patch0: ape-2.2.0-absp.patch + BuildRequires: gcc-gfortran BuildRequires: gsl-devel BuildRequires: libxc-devel @@ -21,6 +24,7 @@ pseudopotentials within a Density-Functional Theory framework. %prep %setup -q +%patch0 -p1 -b .absp %build # The APE configure script uses FCFLAGS instead of FFLAGS declared by the configure macro. @@ -70,6 +74,9 @@ fi %{_infodir}/ape.info.* %changelog +* Mon Jun 09 2014 Susi Lehtola - 2.2.0-1 +- Update to 2.2.0. + * Sat Jun 07 2014 Fedora Release Engineering - 2.1.0-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild diff --git a/sources b/sources index e87d91e..75c311d 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -95eeb9e8c03f7dc412c89140a26abe5f ape-2.1.0.tar.gz +93cc728d1f832d198fed04662900c19a ape-2.2.0.tar.gz From 350bef277050fbf499410726466092f5b8c35713 Mon Sep 17 00:00:00 2001 From: Peter Robinson Date: Fri, 15 Aug 2014 20:42:52 +0000 Subject: [PATCH 18/24] - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild --- ape.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/ape.spec b/ape.spec index 4364bfb..562d185 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 2.2.0 -Release: 1%{?dist} +Release: 2%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -74,6 +74,9 @@ fi %{_infodir}/ape.info.* %changelog +* Fri Aug 15 2014 Fedora Release Engineering - 2.2.0-2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild + * Mon Jun 09 2014 Susi Lehtola - 2.2.0-1 - Update to 2.2.0. From 47e88b9ea651a844c3088d82d286be0ff0290936 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sun, 22 Feb 2015 00:12:01 +0100 Subject: [PATCH 19/24] Update to 2.2.1. --- .gitignore | 1 + ape.spec | 15 +++++++++++++-- sources | 2 +- 3 files changed, 15 insertions(+), 3 deletions(-) diff --git a/.gitignore b/.gitignore index 1dabc89..75ecd28 100644 --- a/.gitignore +++ b/.gitignore @@ -3,3 +3,4 @@ /ape-2.0.2.tar.gz /ape-2.1.0.tar.gz /ape-2.2.0.tar.gz +/ape-2.2.1.tar.gz diff --git a/ape.spec b/ape.spec index 562d185..21a7227 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape -Version: 2.2.0 -Release: 2%{?dist} +Version: 2.2.1 +Release: 1%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -14,6 +14,7 @@ Patch0: ape-2.2.0-absp.patch BuildRequires: gcc-gfortran BuildRequires: gsl-devel BuildRequires: libxc-devel +BuildRequires: atlas-devel Requires(post): info Requires(preun): info @@ -31,6 +32,13 @@ pseudopotentials within a Density-Functional Theory framework. export FC=gfortran export FCFLAGS="%{optflags} -ffree-form -ffree-line-length-none -I%{_fmoddir}" export FCCPP="cpp -C -ansi -ffreestanding" +# Libs +%if 0%{?fedora} > 20 || 0%{?rhel} > 6 +export LIBS="-L%{_libdir}/atlas -lsatlas" +%else +export LIBS="-L%{_libdir}/atlas -lcblas -latlas" +%endif + %configure # SMP make is not working. #make %{?_smp_mflags} @@ -74,6 +82,9 @@ fi %{_infodir}/ape.info.* %changelog +* Sat Feb 21 2015 Susi Lehtola - 2.2.1-1 +- Update to 2.2.1. + * Fri Aug 15 2014 Fedora Release Engineering - 2.2.0-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild diff --git a/sources b/sources index 75c311d..7bd22f2 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -93cc728d1f832d198fed04662900c19a ape-2.2.0.tar.gz +ab81da85bd749c0c136af088c7f9ad58 ape-2.2.1.tar.gz From 693383cc20abfcd7be82a5bd07b50ca98f68381f Mon Sep 17 00:00:00 2001 From: Dennis Gilmore Date: Wed, 17 Jun 2015 00:08:35 +0000 Subject: [PATCH 20/24] - Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild --- ape.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/ape.spec b/ape.spec index 21a7227..667f3de 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 2.2.1 -Release: 1%{?dist} +Release: 2%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -82,6 +82,9 @@ fi %{_infodir}/ape.info.* %changelog +* Wed Jun 17 2015 Fedora Release Engineering - 2.2.1-2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild + * Sat Feb 21 2015 Susi Lehtola - 2.2.1-1 - Update to 2.2.1. From c97cda00929fade2a3d7cc0c506d99af7dae6968 Mon Sep 17 00:00:00 2001 From: Dennis Gilmore Date: Wed, 3 Feb 2016 16:21:35 +0000 Subject: [PATCH 21/24] - Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild --- ape.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/ape.spec b/ape.spec index 667f3de..e09f052 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 2.2.1 -Release: 2%{?dist} +Release: 3%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -82,6 +82,9 @@ fi %{_infodir}/ape.info.* %changelog +* Wed Feb 03 2016 Fedora Release Engineering - 2.2.1-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild + * Wed Jun 17 2015 Fedora Release Engineering - 2.2.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild From f015e4ffb4f247a29eeeb283fb5b9213863db24d Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sun, 14 Feb 2016 04:36:15 +0100 Subject: [PATCH 22/24] Use gfortran as Fortran preparser.. --- ape.spec | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ape.spec b/ape.spec index e09f052..d53f1e1 100644 --- a/ape.spec +++ b/ape.spec @@ -31,7 +31,7 @@ pseudopotentials within a Density-Functional Theory framework. # The APE configure script uses FCFLAGS instead of FFLAGS declared by the configure macro. export FC=gfortran export FCFLAGS="%{optflags} -ffree-form -ffree-line-length-none -I%{_fmoddir}" -export FCCPP="cpp -C -ansi -ffreestanding" +export FCCPP="gfortran -E -C" # Libs %if 0%{?fedora} > 20 || 0%{?rhel} > 6 export LIBS="-L%{_libdir}/atlas -lsatlas" From cdf7401c28001d89269190237601a2cb0df1282d Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Mon, 15 Feb 2016 18:40:28 +0100 Subject: [PATCH 23/24] Try to fix FTBFS again. --- ape-2.2.1-fortran.patch | 115 ++++++++++++++++++++++++++++++++++++++++ ape.spec | 25 ++++++--- 2 files changed, 132 insertions(+), 8 deletions(-) create mode 100644 ape-2.2.1-fortran.patch diff --git a/ape-2.2.1-fortran.patch b/ape-2.2.1-fortran.patch new file mode 100644 index 0000000..907eec6 --- /dev/null +++ b/ape-2.2.1-fortran.patch @@ -0,0 +1,115 @@ +diff -up ape-2.2.1/m4/fortran.m4.old ape-2.2.1/m4/fortran.m4 +--- ape-2.2.1/m4/fortran.m4.old 2015-01-23 16:07:22.000000000 +0100 ++++ ape-2.2.1/m4/fortran.m4 2016-02-15 15:02:34.000000000 +0100 +@@ -1,21 +1,21 @@ + ## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch + ## + ## This program is free software; you can redistribute it and/or modify +-## it under the terms of the GNU Lesser General Public License as published by ++## it under the terms of the GNU General Public License as published by + ## the Free Software Foundation; either version 2, or (at your option) + ## any later version. + ## + ## This program is distributed in the hope that it will be useful, + ## but WITHOUT ANY WARRANTY; without even the implied warranty of + ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +-## GNU Lesser General Public License for more details. ++## GNU General Public License for more details. + ## +-## You should have received a copy of the GNU Lesser General Public License ++## You should have received a copy of the GNU General Public License + ## along with this program; if not, write to the Free Software + ## Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA + ## 02110-1301, USA. + ## +-## $Id: acx.m4 3881 2008-03-12 23:51:07Z xavier $ ++## $Id: fortran.m4 14718 2015-10-30 19:07:50Z xavier $ + ## + + ################################################ +@@ -88,8 +88,13 @@ AC_DEFUN([ACX_GREP_FCCPP],[ + + echo "$2" > conftest.F90 + +- if (eval "$FCCPP conftest.F90") 2>&5 | +- grep "$1" >/dev/null 2>&1; then : ++ # see if the attempt to preprocess raises an error ++ if ! $FCCPP conftest.F90 > /dev/null 2>&5 ; then ++ $4 ++ fi ++ ++ if (eval "$FCCPP conftest.F90" 2>&5) | ++ grep -q "$1" 2>&5; then : + $3 + else + $4 +@@ -106,7 +111,7 @@ AC_DEFUN([ACX_FCCPP],[ + continue + fi + +- for FCCPP in "$FCCPP_base" "$FCCPP_base -ansi"; do ++ for FCCPP in "$FCCPP_base" "$FCCPP_base -ansi" "$FCCPP_base -C -ffreestanding"; do + AC_MSG_CHECKING([whether $FCCPP is usable for Fortran preprocessing]) + acx_fpp_ok=yes + +@@ -122,8 +127,7 @@ ADD_I(h)]), + # in Fortran this is string concatenation, must not be stripped + # some cpp's (e.g. icc -E -ansi) might actually insert a space between // too which is not acceptable + ACX_GREP_FCCPP([rout // ine], AC_LANG_PROGRAM([],[ +-#define PUSH_SUB(x) x // ine +-PUSH_SUB(rout)]), ++rout // ine]), + [], [acx_fpp_ok=no; AC_MSG_RESULT([preprocessor mangles C++ style comment])]) + + if test x"$acx_fpp_ok" = xyes; then +@@ -142,3 +146,50 @@ PUSH_SUB(rout)]), + + AC_SUBST(FCCPP) + ]) ++ ++############################################### ++# ACX_FORTRAN_LOC checks for the presence of the loc intrinsics ++# -------------------------- ++AC_DEFUN([ACX_FORTRAN_LOC], [ ++ AC_MSG_CHECKING(for loc) ++ AC_LINK_IFELSE( ++ [ ++ AC_LANG_PROGRAM(, ++ [ ++ implicit none ++ ++ integer :: ii, jj ++ ++ ii = loc(jj) ++ ]) ++ ], ++ [ ++ AC_MSG_RESULT(yes) ++ AC_DEFINE(HAVE_FORTRAN_LOC, 1, ++ [Define if the compiler provides the loc instrinsic]) ++ ], ++ [ ++ AC_MSG_RESULT(no) ++ ]) ++]) ++ ++# ++# Check for Fortran 2008's COMPILER_VERSION ++# ---------------------------------------------------------- ++ ++AC_DEFUN([ACX_FC_COMPILER_VERSION], ++[ ++AC_MSG_CHECKING([for Fortran compiler_version intrinsic]) ++ ++AC_LINK_IFELSE( ++ AC_LANG_PROGRAM( [], [[ ++ use iso_fortran_env ++ implicit none ++ print *, trim (compiler_version()) ++ ]]), ++ [AC_MSG_RESULT(yes) ++ AC_DEFINE(HAVE_FC_COMPILER_VERSION, 1, ++ [Fortran compiler supports the compiler_version intrinsic])], ++ [AC_MSG_RESULT(no)] ++ ) ++]) diff --git a/ape.spec b/ape.spec index d53f1e1..1341fba 100644 --- a/ape.spec +++ b/ape.spec @@ -1,6 +1,6 @@ Name: ape Version: 2.2.1 -Release: 3%{?dist} +Release: 4%{?dist} Summary: A tool for generating atomic pseudopotentials within a DFT framework Group: Applications/Engineering License: GPLv2+ @@ -9,12 +9,15 @@ Source0: http://www.tddft.org/programs/APE/sites/default/files/ape-%{version}.ta BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX) # ABSR functional is now ABSP -Patch0: ape-2.2.0-absp.patch +Patch0: ape-2.2.0-absp.patch +# Allow gfortran for preprocessing +Patch1: ape-2.2.1-fortran.patch BuildRequires: gcc-gfortran BuildRequires: gsl-devel BuildRequires: libxc-devel -BuildRequires: atlas-devel +BuildRequires: atlas-devel +BuildRequires: automake, autoconf, libtool Requires(post): info Requires(preun): info @@ -26,18 +29,21 @@ pseudopotentials within a Density-Functional Theory framework. %prep %setup -q %patch0 -p1 -b .absp +%patch1 -p1 -b .fortran +autoreconf -if +aclocal %build # The APE configure script uses FCFLAGS instead of FFLAGS declared by the configure macro. export FC=gfortran export FCFLAGS="%{optflags} -ffree-form -ffree-line-length-none -I%{_fmoddir}" -export FCCPP="gfortran -E -C" +export FCCPP="cpp -C -ansi -ffreestanding" # Libs -%if 0%{?fedora} > 20 || 0%{?rhel} > 6 -export LIBS="-L%{_libdir}/atlas -lsatlas" -%else +#%if 0%{?fedora} > 20 || 0%{?rhel} > 6 +#export LIBS="-L%{_libdir}/atlas -lsatlas" +#%else export LIBS="-L%{_libdir}/atlas -lcblas -latlas" -%endif +#%endif %configure # SMP make is not working. @@ -82,6 +88,9 @@ fi %{_infodir}/ape.info.* %changelog +* Mon Feb 15 2016 Fedora Release Engineering - 2.2.1-4 +- Fix FTBFS on rawhide. + * Wed Feb 03 2016 Fedora Release Engineering - 2.2.1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild From 9de4e450a919c9b5e3f4ef60cfc1938efb5fddd5 Mon Sep 17 00:00:00 2001 From: Till Maas Date: Tue, 31 May 2016 23:18:28 +0200 Subject: [PATCH 24/24] 2016-05-31: Retired because of broken deps in preparation of Fedora 24 Reference: https://fedorahosted.org/rel-eng/ticket/6416 --- .gitignore | 6 -- ape-2.2.0-absp.patch | 14 ---- ape-2.2.1-fortran.patch | 115 ------------------------------- ape.spec | 146 ---------------------------------------- dead.package | 3 + sources | 1 - 6 files changed, 3 insertions(+), 282 deletions(-) delete mode 100644 .gitignore delete mode 100644 ape-2.2.0-absp.patch delete mode 100644 ape-2.2.1-fortran.patch delete mode 100644 ape.spec create mode 100644 dead.package delete mode 100644 sources diff --git a/.gitignore b/.gitignore deleted file mode 100644 index 75ecd28..0000000 --- a/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/ape-1.1.0.tar.gz -/ape-2.0.0.tar.gz -/ape-2.0.2.tar.gz -/ape-2.1.0.tar.gz -/ape-2.2.0.tar.gz -/ape-2.2.1.tar.gz diff --git a/ape-2.2.0-absp.patch b/ape-2.2.0-absp.patch deleted file mode 100644 index 23abc4c..0000000 --- a/ape-2.2.0-absp.patch +++ /dev/null @@ -1,14 +0,0 @@ -diff -up ape-2.2.0/src/parser_symbols.F90.orig ape-2.2.0/src/parser_symbols.F90 ---- ape-2.2.0/src/parser_symbols.F90.orig 2013-08-05 16:30:18.000000000 +0300 -+++ ape-2.2.0/src/parser_symbols.F90 2014-06-09 09:40:04.590591873 +0300 -@@ -250,8 +250,8 @@ contains - call oct_parse_putsym("gga_k_yt65", XC_GGA_K_YT65) - call oct_parse_putsym("gga_k_baltin", XC_GGA_K_BALTIN) - call oct_parse_putsym("gga_k_lieb", XC_GGA_K_LIEB) -- call oct_parse_putsym("gga_k_absr1", XC_GGA_K_ABSR1) -- call oct_parse_putsym("gga_k_absr2", XC_GGA_K_ABSR2) -+ call oct_parse_putsym("gga_k_absp1", XC_GGA_K_ABSP1) -+ call oct_parse_putsym("gga_k_absp2", XC_GGA_K_ABSP2) - call oct_parse_putsym("gga_k_gr", XC_GGA_K_GR) - call oct_parse_putsym("gga_k_ludena", XC_GGA_K_LUDENA) - call oct_parse_putsym("gga_k_gp85", XC_GGA_K_GP85) diff --git a/ape-2.2.1-fortran.patch b/ape-2.2.1-fortran.patch deleted file mode 100644 index 907eec6..0000000 --- a/ape-2.2.1-fortran.patch +++ /dev/null @@ -1,115 +0,0 @@ -diff -up ape-2.2.1/m4/fortran.m4.old ape-2.2.1/m4/fortran.m4 ---- ape-2.2.1/m4/fortran.m4.old 2015-01-23 16:07:22.000000000 +0100 -+++ ape-2.2.1/m4/fortran.m4 2016-02-15 15:02:34.000000000 +0100 -@@ -1,21 +1,21 @@ - ## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch - ## - ## This program is free software; you can redistribute it and/or modify --## it under the terms of the GNU Lesser General Public License as published by -+## it under the terms of the GNU General Public License as published by - ## the Free Software Foundation; either version 2, or (at your option) - ## any later version. - ## - ## This program is distributed in the hope that it will be useful, - ## but WITHOUT ANY WARRANTY; without even the implied warranty of - ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the --## GNU Lesser General Public License for more details. -+## GNU General Public License for more details. - ## --## You should have received a copy of the GNU Lesser General Public License -+## You should have received a copy of the GNU General Public License - ## along with this program; if not, write to the Free Software - ## Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA - ## 02110-1301, USA. - ## --## $Id: acx.m4 3881 2008-03-12 23:51:07Z xavier $ -+## $Id: fortran.m4 14718 2015-10-30 19:07:50Z xavier $ - ## - - ################################################ -@@ -88,8 +88,13 @@ AC_DEFUN([ACX_GREP_FCCPP],[ - - echo "$2" > conftest.F90 - -- if (eval "$FCCPP conftest.F90") 2>&5 | -- grep "$1" >/dev/null 2>&1; then : -+ # see if the attempt to preprocess raises an error -+ if ! $FCCPP conftest.F90 > /dev/null 2>&5 ; then -+ $4 -+ fi -+ -+ if (eval "$FCCPP conftest.F90" 2>&5) | -+ grep -q "$1" 2>&5; then : - $3 - else - $4 -@@ -106,7 +111,7 @@ AC_DEFUN([ACX_FCCPP],[ - continue - fi - -- for FCCPP in "$FCCPP_base" "$FCCPP_base -ansi"; do -+ for FCCPP in "$FCCPP_base" "$FCCPP_base -ansi" "$FCCPP_base -C -ffreestanding"; do - AC_MSG_CHECKING([whether $FCCPP is usable for Fortran preprocessing]) - acx_fpp_ok=yes - -@@ -122,8 +127,7 @@ ADD_I(h)]), - # in Fortran this is string concatenation, must not be stripped - # some cpp's (e.g. icc -E -ansi) might actually insert a space between // too which is not acceptable - ACX_GREP_FCCPP([rout // ine], AC_LANG_PROGRAM([],[ --#define PUSH_SUB(x) x // ine --PUSH_SUB(rout)]), -+rout // ine]), - [], [acx_fpp_ok=no; AC_MSG_RESULT([preprocessor mangles C++ style comment])]) - - if test x"$acx_fpp_ok" = xyes; then -@@ -142,3 +146,50 @@ PUSH_SUB(rout)]), - - AC_SUBST(FCCPP) - ]) -+ -+############################################### -+# ACX_FORTRAN_LOC checks for the presence of the loc intrinsics -+# -------------------------- -+AC_DEFUN([ACX_FORTRAN_LOC], [ -+ AC_MSG_CHECKING(for loc) -+ AC_LINK_IFELSE( -+ [ -+ AC_LANG_PROGRAM(, -+ [ -+ implicit none -+ -+ integer :: ii, jj -+ -+ ii = loc(jj) -+ ]) -+ ], -+ [ -+ AC_MSG_RESULT(yes) -+ AC_DEFINE(HAVE_FORTRAN_LOC, 1, -+ [Define if the compiler provides the loc instrinsic]) -+ ], -+ [ -+ AC_MSG_RESULT(no) -+ ]) -+]) -+ -+# -+# Check for Fortran 2008's COMPILER_VERSION -+# ---------------------------------------------------------- -+ -+AC_DEFUN([ACX_FC_COMPILER_VERSION], -+[ -+AC_MSG_CHECKING([for Fortran compiler_version intrinsic]) -+ -+AC_LINK_IFELSE( -+ AC_LANG_PROGRAM( [], [[ -+ use iso_fortran_env -+ implicit none -+ print *, trim (compiler_version()) -+ ]]), -+ [AC_MSG_RESULT(yes) -+ AC_DEFINE(HAVE_FC_COMPILER_VERSION, 1, -+ [Fortran compiler supports the compiler_version intrinsic])], -+ [AC_MSG_RESULT(no)] -+ ) -+]) diff --git a/ape.spec b/ape.spec deleted file mode 100644 index 1341fba..0000000 --- a/ape.spec +++ /dev/null @@ -1,146 +0,0 @@ -Name: ape -Version: 2.2.1 -Release: 4%{?dist} -Summary: A tool for generating atomic pseudopotentials within a DFT framework -Group: Applications/Engineering -License: GPLv2+ -URL: http://www.tddft.org/programs/APE -Source0: http://www.tddft.org/programs/APE/sites/default/files/ape-%{version}.tar.gz -BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX) - -# ABSR functional is now ABSP -Patch0: ape-2.2.0-absp.patch -# Allow gfortran for preprocessing -Patch1: ape-2.2.1-fortran.patch - -BuildRequires: gcc-gfortran -BuildRequires: gsl-devel -BuildRequires: libxc-devel -BuildRequires: atlas-devel -BuildRequires: automake, autoconf, libtool - -Requires(post): info -Requires(preun): info - -%description -APE (Atomic Pseudopotential Engine) is a tool for generating atomic -pseudopotentials within a Density-Functional Theory framework. - -%prep -%setup -q -%patch0 -p1 -b .absp -%patch1 -p1 -b .fortran -autoreconf -if -aclocal - -%build -# The APE configure script uses FCFLAGS instead of FFLAGS declared by the configure macro. -export FC=gfortran -export FCFLAGS="%{optflags} -ffree-form -ffree-line-length-none -I%{_fmoddir}" -export FCCPP="cpp -C -ansi -ffreestanding" -# Libs -#%if 0%{?fedora} > 20 || 0%{?rhel} > 6 -#export LIBS="-L%{_libdir}/atlas -lsatlas" -#%else -export LIBS="-L%{_libdir}/atlas -lcblas -latlas" -#%endif - -%configure -# SMP make is not working. -#make %{?_smp_mflags} -make - -%install -rm -rf %{buildroot} -make install DESTDIR=%{buildroot} -# Get rid of spurious directory -rm -rf %{buildroot}%{_infodir}/dir -# Get rid of testsuite, it's already run in check phase. -rm -rf %{buildroot}%{_datadir}/ape -rm %{buildroot}%{_bindir}/ape-run* - -%clean -rm -rf %{buildroot} - -%post -/sbin/install-info %{_infodir}/%{name}.info %{_infodir}/dir || : - -%preun -if [ $1 = 0 ] ; then - /sbin/install-info --delete %{_infodir}/%{name}.info %{_infodir}/dir || : -fi - -# Check phase is disabled, since it fails sometimes on 32-bit architectures due -# to some hardly catchable rounding error, which has been fixed in the middle -# of big changes all over the program sometime after the release of 1.1.0. -# It should be enabled when version 1.2 is released. - -#%check -## Add binary to PATH -#export PATH=$PATH:`pwd`/src -#cd testsuite -#./ape-run_testsuite -l - -%files -%defattr(-,root,root,-) -%doc AUTHORS ChangeLog COPYING NEWS README TODO sample -%{_bindir}/ape -%{_infodir}/ape.info.* - -%changelog -* Mon Feb 15 2016 Fedora Release Engineering - 2.2.1-4 -- Fix FTBFS on rawhide. - -* Wed Feb 03 2016 Fedora Release Engineering - 2.2.1-3 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild - -* Wed Jun 17 2015 Fedora Release Engineering - 2.2.1-2 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild - -* Sat Feb 21 2015 Susi Lehtola - 2.2.1-1 -- Update to 2.2.1. - -* Fri Aug 15 2014 Fedora Release Engineering - 2.2.0-2 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild - -* Mon Jun 09 2014 Susi Lehtola - 2.2.0-1 -- Update to 2.2.0. - -* Sat Jun 07 2014 Fedora Release Engineering - 2.1.0-4 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild - -* Sat Aug 03 2013 Fedora Release Engineering - 2.1.0-3 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild - -* Thu May 16 2013 Susi Lehtola - 2.1.0-2 -- Update to new tarball with aarch64 support. - -* Wed Mar 06 2013 Susi Lehtola - 2.1.0-1 -- Update to 2.1.0. - -* Wed Feb 13 2013 Fedora Release Engineering - 2.0.2-2 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild - -* Mon Dec 10 2012 Susi Lehtola - 2.0.2-1 -- Update to 2.0.2. -- Build against libxc 2.0.0. - -* Wed Jul 18 2012 Fedora Release Engineering - 2.0.0-2 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild - -* Sat Jul 07 2012 Jussi Lehtola - 2.0.0-1 -- Update to 2.0.0. - -* Thu Jan 12 2012 Fedora Release Engineering - 1.1.0-4 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild - -* Mon Feb 07 2011 Fedora Release Engineering - 1.1.0-3 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild - -* Wed Jan 26 2011 Jussi Lehtola - 1.1.0-2 -- Disable %%check phase due to problems on 32-bit architectures. It needs to be - re-enabled when version 1.2 (which does not suffer from the rounding issues - causing the problems) is released. - -* Tue Jan 18 2011 Jussi Lehtola - 1.1.0-1 -- Initial spec. diff --git a/dead.package b/dead.package new file mode 100644 index 0000000..67bbcda --- /dev/null +++ b/dead.package @@ -0,0 +1,3 @@ +2016-05-31: Retired because of broken deps in preparation of Fedora 24 +Reference: https://fedorahosted.org/rel-eng/ticket/6416 + diff --git a/sources b/sources deleted file mode 100644 index 7bd22f2..0000000 --- a/sources +++ /dev/null @@ -1 +0,0 @@ -ab81da85bd749c0c136af088c7f9ad58 ape-2.2.1.tar.gz