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* [rpms/gpaw] f44: New upstream release
@ 2026-07-18 16:16 Marcin Dulak
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From: Marcin Dulak @ 2026-07-18 16:16 UTC (permalink / raw)
To: git-commits
A new commit has been pushed.
Repo : rpms/gpaw
Branch : f44
Commit : 8f56b829afe3be047f61e8f9f2466f1f127dec1f
Author : Marcin Dulak <marcindulak@fedoraproject.org>
Date : 2026-07-18T15:24:42+00:00
Stats : +47/-43 in 3 file(s)
URL : https://src.fedoraproject.org/rpms/gpaw/c/8f56b829afe3be047f61e8f9f2466f1f127dec1f?branch=f44
Log:
New upstream release
---
diff --git a/.gitignore b/.gitignore
index 633e4de..23149f6 100644
--- a/.gitignore
+++ b/.gitignore
@@ -17,3 +17,4 @@
/gpaw-24.6.0.tar.gz
/gpaw-25.1.0.tar.gz
/gpaw-25.7.0.tar.gz
+/gpaw-26.7.0.tar.gz
diff --git a/gpaw.spec b/gpaw.spec
index 45879d5..23eadac 100644
--- a/gpaw.spec
+++ b/gpaw.spec
@@ -19,8 +19,8 @@ ExcludeArch: %{ix86}
%endif
Name: gpaw
-Version: 25.7.0
-Release: 7%{?dist}
+Version: 26.7.0
+Release: 1%{?dist}
Summary: A grid-based real-space PAW method DFT code
# Automatically converted from old format: GPLv3+ - review is highly recommended.
@@ -39,11 +39,13 @@ BuildRequires: flexiblas-devel
BuildRequires: openblas-devel
%endif
BuildRequires: fftw-devel
+BuildRequires: gcc-c++
BuildRequires: libxc-devel
BuildRequires: time
BuildRequires: which
BuildRequires: python3-devel
+BuildRequires: python3-pybind11
BuildRequires: python3-pytest
BuildRequires: python3-scipy
@@ -116,17 +118,21 @@ This package contains the mpich Python 3 version.
cp siteconfig_example.py siteconfig.py
+# Relax pybind version
+sed -i "s/'pybind11 .*'/'pybind11'/" pyproject.toml
+
+%if 0%{?el10}
+# Relax setuptools version to allow EPEL builds
+# https://gitlab.com/ase/ase/-/work_items/1726
+sed -i "s/'setuptools .*'/'setuptools'/" pyproject.toml
+sed -Ei "s/^license = '(.*)'/license = { text = \"\1\" }/" pyproject.toml
+sed -i "/^license-files =/d" pyproject.toml
+%endif
+
# Remove dependency on gpaw-data,
# https://gitlab.com/gpaw/gpaw-data would need to be packaged
sed -i "s|'gpaw-data'||" setup.py
-
-# fix the shebangs python version in the scripts
-find tools -type f | xargs sed -i '1s|^#!/usr/bin/env python.*|#!%{_bindir}/python3|'
-# Exclude python scripts from shebang mangling
-%global __brp_mangle_shebangs_exclude_from bin/gpaw.*$
-
-# workaround for "assert terminalreporter is not None" https://gitlab.com/gpaw/gpaw/-/issues/1026
-sed -i 's/except AttributeError:/except (AttributeError, AssertionError):/' gpaw/test/conftest.py
+sed -i "s|'gpaw-data',||" pyproject.toml
%build
@@ -140,6 +146,9 @@ unset CC \
mv build build$MPI_SUFFIX && \
rm -rfv build dist *.dist-info
+# use g++
+sed -i 's/# compiler =.*/compiler = "g++"/' siteconfig.py
+
# disable mpi
sed -i 's/.*mpi =.*/mpi = False/' siteconfig.py
# disable scalapack
@@ -165,11 +174,11 @@ MPI_SUFFIX=_serial PYTHON=python3 %dobuild
sed -i 's/.*mpi =.*/mpi = True/' siteconfig.py
# enable scalapack
sed -i 's/.*scalapack =.*/scalapack = True/' siteconfig.py
-# force mpicc
-sed -i 's/# compiler =.*/compiler = "mpicc"/' siteconfig.py
-which mpicc
-mpicc --version
-mpicc foo.c --showme
+# force mpic++
+sed -i 's/compiler =.*/compiler = "mpic++"/' siteconfig.py
+which mpic++
+mpic++ --version
+mpic++ foo.c --showme
PYTHON=python3 %dobuild
%{_openmpi_unload}
@@ -179,12 +188,12 @@ PYTHON=python3 %dobuild
sed -i 's/.*mpi =.*/mpi = True/' siteconfig.py
# enable scalapack
sed -i 's/.*scalapack =.*/scalapack = True/' siteconfig.py
-# force mpicc
-sed -i 's/# compiler =.*/compiler = "mpicc"/' siteconfig.py
-which mpicc
-mpicc --version
-mpicc -compile_info
-mpicc -link_info
+# force mpic++
+sed -i 's/compiler =.*/compiler = "mpic++"/' siteconfig.py
+which mpic++
+mpic++ --version
+mpic++ -compile_info
+mpic++ -link_info
PYTHON=python3 %dobuild
%{_mpich_unload}
@@ -194,7 +203,6 @@ PYTHON=python3 %dobuild
# copy python scripts and modules
%global doinstall() \
mkdir -p $RPM_BUILD_ROOT/$MPI_BIN&& \
-install -p -m 755 build$MPI_SUFFIX/scripts-*/* $RPM_BUILD_ROOT/$MPI_BIN/&& \
install -p -m 755 %{SOURCE1} $RPM_BUILD_ROOT/$MPI_BIN/&& \
mkdir -p $RPM_BUILD_ROOT/$MPI_PYTHON3_SITEARCH&& \
cp -rpv build$MPI_SUFFIX/lib.*/%{name} $RPM_BUILD_ROOT/$MPI_PYTHON3_SITEARCH/&& \
@@ -216,13 +224,6 @@ PYTHON=python3 %doinstall
%check
-# https://wiki.fysik.dtu.dk/gpaw/devel/testing.html#testing
-# The command below runs two serial jobs
-# mpiexec -np 2 python3 -m pytest --pyargs gpaw -v
-# because it needs
-# module load mpi
-# export PYTHONPATH=$MPI_PYTHON3_SITEARCH
-
export NPROC_PARALLEL=2 # test on 4 cores (scalapack test needs that)
export TIMEOUT_OPTS='--preserve-status --kill-after 10 1800'
@@ -233,31 +234,30 @@ export TIMEOUT_OPTS='--preserve-status --kill-after 10 1800'
GPAW_PLATFORM_GLOB=$($PYTHON -c "from distutils import util, sysconfig; print(util.get_platform()+'-*')")&& \
. /etc/profile.d/gpaw-*.sh&& \
export PYTHONPATH=$(echo $(pwd)/build$MPI_SUFFIX/lib.${GPAW_PLATFORM_GLOB}) \
-PATH=`pwd`/tools:${PATH} \
+export GPAW_MPI_BACKEND \
+PATH=$RPM_BUILD_ROOT/$MPI_BIN:${PATH} \
timeout ${TIMEOUT_OPTS} time $GPAW_EXECUTABLE -m ci -v 2>&1 | tee gpaw-test${NPROC}$MPI_SUFFIX.log || true
# check serial version
-MPI_SUFFIX="_serial" PYTHON="python3" GPAW_EXECUTABLE="pytest" NPROC=1 %docheck
-gpaw -T test
+GPAW_MPI_BACKEND=serial MPI_BIN=%{_bindir} MPI_SUFFIX="_serial" PYTHON="python3" GPAW_EXECUTABLE="pytest" NPROC=1 %docheck
+PATH=$RPM_BUILD_ROOT%{_bindir}:${PATH} gpaw test
+
+# How to run a selection of pytest -m ci in parallel?
+# https://gitlab.com/gpaw/gpaw/-/work_items/1605
# check openmpi version
%{_openmpi_load}
-PYTHON="python3" GPAW_EXECUTABLE="mpiexec -np ${NPROC_PARALLEL} pytest" NPROC=${NPROC_PARALLEL} %docheck
-# Exclude tests on f42
-# prterun noticed that process rank 0 with PID 31162 on node a5d2098df7854ae2848c183375b89c89 exited on
-# signal 4 (Illegal instruction).
-%ifnarch ppc64le
-mpiexec -np ${NPROC_PARALLEL} gpaw -T test
-%endif
+GPAW_MPI_BACKEND=cgpaw PYTHON="python3" GPAW_EXECUTABLE="mpiexec -np 1 pytest" NPROC=${NPROC_PARALLEL} %docheck
+PATH=$RPM_BUILD_ROOT/$MPI_BIN:${PATH} mpiexec -np ${NPROC_PARALLEL} gpaw test
%{_openmpi_unload}
# check mpich version
%{_mpich_load}
-PYTHON="python3" GPAW_EXECUTABLE="mpiexec -np ${NPROC_PARALLEL} pytest" NPROC=${NPROC_PARALLEL} %docheck
-# Exclude tests on f42
+GPAW_MPI_BACKEND=cgpaw PYTHON="python3" GPAW_EXECUTABLE="mpiexec -np 1 pytest" NPROC=${NPROC_PARALLEL} %docheck
+# Exclude tests on f42 onwards
# Fatal error in internal_Bcast
%ifnarch s390x
-mpiexec -np ${NPROC_PARALLEL} gpaw -T test
+PATH=$RPM_BUILD_ROOT/$MPI_BIN:${PATH} mpiexec -np ${NPROC_PARALLEL} gpaw test
%endif
%{_mpich_unload}
@@ -286,6 +286,9 @@ mpiexec -np ${NPROC_PARALLEL} gpaw -T test
%changelog
+* Fri Jul 17 2026 Marcin Dulak <marcindulak@fedoraproject.org> - 26.7.0-1
+- New upstream release
+
* Thu Jul 16 2026 Fedora Release Engineering <releng@fedoraproject.org> - 25.7.0-7
- Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild
diff --git a/sources b/sources
index a1c5926..0054f8f 100644
--- a/sources
+++ b/sources
@@ -1 +1 @@
-SHA512 (gpaw-25.7.0.tar.gz) = 3f2b5bba79969230ce2cb4164fda1c0059497cd3ebc682130dc3e361e9ae4a305f4f6fdb4b7fc9156103b8e063356e5ff1082aa8973947fa667c7cf5858f37d2
+SHA512 (gpaw-26.7.0.tar.gz) = c851d21eef755396bf1f6c8e371a4e9c71bd4d5991c17dd0cd495b5e768188119860ae9a3fc054f3dd6126e9d9ce936328ce85990fe733b30fd4eb83e040ecab
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