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Hello community,
here is the log from the commit of package quantum-espresso for
openSUSE:Factory checked in at 2021-11-22 23:04:14
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Comparing /work/SRC/openSUSE:Factory/quantum-espresso (Old)
and /work/SRC/openSUSE:Factory/.quantum-espresso.new.1895 (New)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "quantum-espresso"
Mon Nov 22 23:04:14 2021 rev:8 rq:932919 version:6.8
Changes:
--------
--- /work/SRC/openSUSE:Factory/quantum-espresso/quantum-espresso.changes
2020-02-10 21:53:05.494179985 +0100
+++
/work/SRC/openSUSE:Factory/.quantum-espresso.new.1895/quantum-espresso.changes
2021-11-22 23:04:59.101770772 +0100
@@ -1,0 +2,29 @@
+Sun Nov 21 13:31:34 UTC 2021 - Atri Bhattacharya <[email protected]>
+
+- Update to version 6.8:
+ * See release notes here:
+ <https://gitlab.com/QEF/q-e/-/tags/qe-6.8>.
+- Drop backports-6.4.1.git-diff: incorporated upstream.
+- Add quantum-espresso-devxlib-no-download.patch: Patch to avoid
+ downloading devxlib from the web; we supply it as an additional
+ source instead.
+- Add devxlib as an additional source and copy it to dir where
+ quantum-espresso build expects.
+- Add openmpi4 as multibuild flavor.
+- Drop mvapich2 multibuild flavor, not well supported and builds
+ fail.
+- Hack-ish work-arounds to prevent build failures all around
+ (locally checked that tests work; but they need further
+ downloads and hacks, and is best avoided within the build system
+ itself):
+ * Turn off errors on return-type warnings in %optflags.
+ * Allow compilation to proceed despite minor rank mis-matches by
+ passing -fallow-argument-mismatch as an additional flag to
+ fortran compiler (for GCC >= 10 only).
+ * Explicitly pass blas, lapack, and fftw3 library flags to
+ configure; otherwise the build tried to build each of these
+ internally; for fftw3 use parallel or serial library depending
+ on mulbuild flavor.
+- Link against scalapack for parallel build flavors.
+
+-------------------------------------------------------------------
Old:
----
backports-6.4.1.git-diff
q-e-qe-6.4.1.tar.bz2
New:
----
devicexlib-0.1.0.tar.gz
q-e-qe-6.8.tar.bz2
quantum-espresso-devxlib-no-download.patch
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Other differences:
------------------
++++++ quantum-espresso.spec ++++++
--- /var/tmp/diff_new_pack.FGXL1C/_old 2021-11-22 23:05:00.441766275 +0100
+++ /var/tmp/diff_new_pack.FGXL1C/_new 2021-11-22 23:05:00.445766262 +0100
@@ -1,7 +1,7 @@
#
-# spec file for package quantum-espresso
+# spec file
#
-# Copyright (c) 2020 SUSE LLC
+# Copyright (c) 2021 SUSE LLC
#
# All modifications and additions to the file contributed by third parties
# remain the property of their copyright owners, unless otherwise agreed
@@ -58,6 +58,12 @@
%{?DisOMPI3}
%endif
+%if "%{flavor}" == "openmpi4"
+%global mpi_flavor openmpi
+%define mpi_vers 4
+%{?DisOMPI4}
+%endif
+
%{?mpi_flavor:%{bcond_without mpi}}%{!?mpi_flavor:%{bcond_with mpi}}
%{?with_mpi:%{!?mpi_flavor:error "No MPI family specified!"}}
@@ -76,6 +82,7 @@
%else
%define my_prefix %{_libdir}/mpi/gcc/%{mpi_flavor}%{?mpi_ext}
%define my_bindir %{my_prefix}/bin
+ %define my_libdir %{my_prefix}/%{_lib}
%define my_suffix -%{mpi_flavor}%{?mpi_ext}
%endif
@@ -83,23 +90,35 @@
%define package_name %pname%{?my_suffix}
%endif
+%global devlibx_version 0.1.0
+# Unimportant rank mismatch issues that otherwise cause builds to fail for GCC
>= 10
+%if 0%{?suse_version} > 1500
+%global extra_gfortran_flags -fallow-argument-mismatch
+%else
+%global extra_gfortran_flags %{nil}
+%endif
+# We need to turn off "-Werror=return-type" in optflags to avoid build failures
+%global optflags %(echo "%{optflags}" | sed "s/ -Werror=return-type//")
Name: %{package_name}
-Version: 6.4.1
+Version: 6.8
Release: 0
Summary: A suite for electronic-structure calculations and materials
modeling
License: GPL-2.0-only
Group: Productivity/Scientific/Physics
URL: http://www.quantum-espresso.org
Source0:
https://gitlab.com/QEF/q-e/-/archive/qe-%{version}/q-e-qe-%{version}.tar.bz2
-# PATCH-FIX-UPSTREAM backports-6.4.1.git-diff [email protected] --
Backported fixes for version 6.4.1 from upstream
-Patch0:
https://gitlab.com/QEF/q-e/wikis/uploads/3e4b6d3844989c02d0ebb03a935e1976/backports-6.4.1.git-diff
+Source1:
https://gitlab.com/max-centre/components/devicexlib/-/archive/%{devlibx_version}/devicexlib-%{devlibx_version}.tar.gz
+# PATCH-FEATURE-OPENSUSE quantum-espresso-devxlib-no-download.patch
[email protected] -- Do not try to download devxlib, use SOURCE1 instead.
+Patch1: quantum-espresso-devxlib-no-download.patch
+BuildRequires: blas-devel
BuildRequires: fdupes
BuildRequires: gcc-fortran
BuildRequires: lapack-devel
%if %{with mpi}
BuildRequires: %{mpi_flavor}%{?mpi_ext}-devel
BuildRequires: fftw3-mpi-devel
-%if 0%{?suse_version} >= 1550 && %{mpi_flavor} == "openmpi"
+BuildRequires: libscalapack2-%{mpi_flavor}%{?mpi_ext}-devel
+%if 0%{?suse_version} >= 1550 && "%{mpi_flavor}" == "openmpi"
# hackish workaround for multiple openmpiX-config all providing
openmpi-runtime-config
BuildRequires: %{mpi_flavor}%{?mpi_ext}-config
%endif
@@ -129,18 +148,36 @@
%prep
%autosetup -p1 -n q-e-qe-%{version}
+cp %{SOURCE1} ./external/devxlib/devxlib.tar.gz
+# Need to pass -D__FFTW, see
https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=980677
+# Error: Symbol 'cft_2xy' at (1) has no IMPLICIT type
+sed -i 's|MANUAL_DFLAGS =|MANUAL_DFLAGS = -D__FFTW %{extra_gfortran_flags}|'
install/make.inc.in
%build
+# Note: optflags should not be passed to fortran flags as they cause build
failures
%if %{with mpi}
export CC="%{my_bindir}/mpicc"
+export CFLAGS='%{extra_gfortran_flags} %{optflags}'
export FC="%{my_bindir}/mpif90"
+export FCFLAGS='%{extra_gfortran_flags}'
+export FFLAGS='%{extra_gfortran_flags}'
+export BLAS_LIBS="-L%{_libdir} -lblas"
+export LAPACK_LIBS="-L%{_libdir} -llapack"
+export FFT_LIBS="-L%{_libdir} -lfftw3_mpi"
+export SCALAPACK_LIBS="-L%{my_libdir} -lscalapack"
%configure --enable-parallel
%else
export CC=gcc
+export CFLAGS='%{extra_gfortran_flags} %{optflags}'
export FC=gfortran
+export FCFLAGS='%{extra_gfortran_flags}'
+export FFLAGS='%{extra_gfortran_flags}'
+export BLAS_LIBS="-L%{_libdir} -lblas"
+export LAPACK_LIBS="-L%{_libdir} -llapack"
+export FFT_LIBS="-lfftw3"
%configure --disable-parallel
%endif
-make %{?_smp_mflags} all
+%make_build all
%install
mkdir -p %{buildroot}%{my_bindir}
@@ -153,14 +190,12 @@
%fdupes -s Doc/
%files
-%defattr(-,root,root)
%doc README.md
%license License
%{my_bindir}/*.x
%if %{without mpi}
%files doc
-%defattr(-,root,root)
%doc Doc/*
%endif
++++++ _multibuild ++++++
--- /var/tmp/diff_new_pack.FGXL1C/_old 2021-11-22 23:05:00.477766155 +0100
+++ /var/tmp/diff_new_pack.FGXL1C/_new 2021-11-22 23:05:00.477766155 +0100
@@ -3,5 +3,5 @@
<package>openmpi1</package>
<package>openmpi2</package>
<package>openmpi3</package>
- <package>mvapich2</package>
+ <package>openmpi4</package>
</multibuild>
++++++ q-e-qe-6.4.1.tar.bz2 -> q-e-qe-6.8.tar.bz2 ++++++
/work/SRC/openSUSE:Factory/quantum-espresso/q-e-qe-6.4.1.tar.bz2
/work/SRC/openSUSE:Factory/.quantum-espresso.new.1895/q-e-qe-6.8.tar.bz2
differ: char 11, line 1
++++++ quantum-espresso-devxlib-no-download.patch ++++++
Index: q-e-qe-6.8/install/extlibs_makefile
===================================================================
--- q-e-qe-6.8.orig/install/extlibs_makefile
+++ q-e-qe-6.8/install/extlibs_makefile
@@ -93,14 +93,13 @@ CUDA_PATH := $(if $(GPU_ARCH),$(CUDA_PAT
libcuda_devxlib :
cd ../external/devxlib; \
if test ! -e configure; then \
- wget $(DEVXLIB_URL) -O devxlib.tar.gz || curl $(DEVXLIB_URL) -o
devxlib.tar.gz ; \
tar xzf devxlib.tar.gz --strip-components=1 -C . ; \
rm devxlib.tar.gz ; \
fi; \
touch make.inc; \
$(MAKE) clean; \
export F90FLAGS="$(FOX_FLAGS)"; \
- ./configure FC=$(F90) CC=$(CC) \
+ ./configure FC=$(FC) CC=$(CC) \
--with-cuda=$(CUDA_PATH) \
--with-cuda-cc=$(GPU_ARCH) \
--with-cuda-runtime=$(CUDA_RUNTIME) \
