cd cp2k/benchmarks/QS ./check-release-comparison.py
The final energies of all MD runs should agree by 10-10.
git checkout -b support/vX.Y
tools/build_utils/get_revision_number src >REVISION git add REVISION git commit -m "Store the revision number of the release branch" REVISION src/cp2k_info.F
Example: https://github.com/cp2k/cp2k/commit/0bfbd41a7402152da7b86a103d5d95a4184367d9
The reference outputs can be retrieved from the branched CP2K trunk version:
cp -a ../trunk/LAST-Linux-x86-64-gfortran-regtest-pdbg/ . cp2k/tools/regtesting/do_regtest -c cp2k/tools/regtesting/regtest_conf/Linux-x86-64-gfortran-regtest.pdbg.conf cp -a ../trunk/LAST-Linux-x86-64-gfortran-regtest-ssmp/ . cp2k/tools/regtesting/do_regtest -c cp2k/tools/regtesting/regtest_conf/Linux-x86-64-gfortran-regtest.ssmp.conf
/var/www/cp2k.org/manual/cp2k-X_Y-branch
and logoutcd cp2k/tools/manual ./update_manual Linux-x86-64-gfortran-regtest pdbg mkrack@sham.cp2k.org:/var/www/cp2k.org/manual/cp2k-X_Y-branch
git tag -a -m "CP2K release X.Y.O" vX.Y.0
git checkout master vim cp2k/src/cp2k_info.F vim cp2k/tools/manual/index.html git commit - "Increment CP2K development version number" cp2k/src/cp2k_info.F
Example: https://github.com/cp2k/cp2k/commit/2285224d061d2bfa6d43c73cbb105229de504238
This needs direct push access to master and will start the Github Actions Workflow to create a Draft release for the tag and upload the complete source tarball there (including all submodules).
git push --atomic upstream support/vX.Y master vX.Y.0
After the workflow finishes, go to https://github.com/cp2k/cp2k/releases, add the release notes to the Draft release and publish the release.
pip3 install git-archive-all git-archive-all ./cp2k-X.Y.tar.bz2
Inform the
about the new CP2K release.
For a new sub-release X.Y repeat 3-7, correspondingly.