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nwchem-shifter.yml
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name: nwchem_shifter
on:
repository_dispatch:
types: [backend_automation]
workflow_dispatch:
jobs:
shifter_schedule:
if: (github.event_name == 'workflow_dispatch') || (github.event_name == 'schedule')
strategy:
fail-fast: false
matrix:
folder:
- nwchem-dev.mpipr.nersc.mpich4
branch: [ master, hotfix/release-7-2-0]
openmp: [ Y, N]
fc: [ gfortran]
armci_network: [ MPI-PR ]
include:
- folder: nwchem-dev.mpipr.nersc.mpich4
armci_network: MPI-PR
openmp: N
branch: master
fc: nvfortran
- folder: nwchem-dev.mpipr.nersc.mpich4
armci_network: MPI-PR
openmp: N
branch: release-7-2-0
fc: nvfortran
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: FC tag
id: fc-tag
run: |
if [[ ${{ matrix.fc }} == 'gfortran' ]]; then
echo "fc=" >> $GITHUB_ENV
else
echo "fc=$(echo .${{matrix.fc }} )" >> $GITHUB_ENV
fi
- name: openmp tag
id: openmp-tag
run: |
if [[ ${{ matrix.openmp }} == 'N' ]]; then
echo "omp_tag=_no_openmp" >> $GITHUB_ENV
else
echo "omp_tag=" >> $GITHUB_ENV
fi
shell: bash
- name: cache key
run: |
echo "cache_key=${{ matrix.folder }}-${{ matrix.branch }}${{ env.fc }}${{ env.omp_tag}}-cache-v005" >> $GITHUB_ENV
- name: Setup cache
id: setup-cache
uses: actions/cache@v4
with:
path: |
~/cache
key: ${{ env.cache_key }}
- name: Set up Docker Buildx
uses: docker/setup-buildx-action@v3
- name: Login to GitHub Container Registry
if: ${{ github.actor == github.repository_owner }}
uses: docker/login-action@v3
with:
registry: ghcr.io
username: ${{ github.actor }}
password: ${{ secrets.GITHUB_TOKEN }}
# username: ${{ secrets.DOCKERHUB_USERNAME }}
# password: ${{ secrets.DOCKERHUB_TOKEN }}
- name: fetch cache
if: (steps.setup-cache.outputs.cache-hit == 'true')
run: |
cd ${{ matrix.folder }}
ls -lrta
if [[ -f ~/cache/libext.tar.bz2 ]]; then \
echo "libext cache present" ; \
mkdir -p cache|| true ; \
rsync -av ~/cache/libext* cache/. ; \
echo "libext cache fetched" ; \
fi
if [[ -f ~/cache/simint.tar.bz2 ]]; then \
echo "simint cache present" ; \
mkdir -p cache|| true ; \
rsync -av ~/cache/simint* cache/. ; \
echo "simint cache fetched" ; \
fi
if [[ -f ~/cache/mpich.tar.bz2 ]]; then \
echo "mpich cache present" ; \
mkdir -p cache|| true ; \
rsync -av ~/cache/mpich* cache/. ; \
echo "mpich cache fetched" ; \
ls -l cache/ ; \
echo "======" ; \
fi
- name: armci_net tag
id: armci_net
run: |
echo "armci_net=.$(echo ${{ matrix.armci_network }} | tr '[:upper:]' '[:lower:]')" >> $GITHUB_ENV
shell: bash
- name: nwchem version tag
run: |
if [[ ${{ matrix.branch }} == master ]]; then
echo "longnwversion=$(echo ${{ matrix.folder }}| sed -e 's|.mpipr||')" >> $GITHUB_ENV
elif [[ ${{ matrix.branch }} == hotfix/release-7-2-0 ]]; then
echo "longnwversion=$(echo ${{ matrix.folder }} | sed -e 's|.mpipr||' | sed -e 's|dev|720|')" >> $GITHUB_ENV
else
echo "longnwversion=$(echo ${{ matrix.folder }} | sed -e 's|.mpipr||' | sed -e 's|dev|${{ matrix.branch }}|')" >> $GITHUB_ENV
fi
shell: bash
- name: docker tag
id: docker-tag
run: |
echo "tag=ghcr.io/${{ github.actor }}/${{ env.longnwversion}}${{ env.omp_tag }}${{ env.armci_net }}${{ env.fc }}" >> $GITHUB_ENV
shell: bash
- name: builddate
id: build-date
run: |
tag_date=$(TZ=America/Los_Angeles date +%Y%m%d_%H%M%S)
echo "date is $tag_date"
echo "date=$tag_date" >> $GITHUB_ENV
- name: build_docker
uses: docker/build-push-action@v6
with:
push: ${{ github.actor == github.repository_owner }}
context: ${{ matrix.folder }}
tags: |
${{ env.tag }}:latest
${{ env.tag }}:${{ env.date }}
build-args: |
USE_OPENMP_VALUE=${{ matrix.openmp }}
FC=${{ matrix.fc }}
NWCHEM_BRANCH=${{ matrix.branch }}
CACHE_HIT=${{ env.cache_hit }}
GITHUB_REPOSITORY_OWNER=${{ github.repository_owner }}
ARMCI_NETWORK=${{ matrix.armci_network }}
- name: load and test image
if: ( github.actor == github.repository_owner )
run: |
sleep 30s
docker pull ${{ env.tag }}
export MYLDPATH=/usr/local/lib:/opt/lib
if [[ ${{ matrix.fc }} == nvfortran ]]; then
docker run -e LD_LIBRARY_PATH="$MYLDPATH" --entrypoint=ldd --rm \
${{ env.tag }} /opt/nwchem/bin/LINUX64/nwchem
else
cd /tmp
umask u=rwx,g=rwx,o=rwx
umask -S
git clone --no-checkout https://github.com/nwchemgit/nwchem
cd nwchem
git sparse-checkout init --cone
git sparse-checkout set QA
git checkout
cd QA
docker run --rm -e LD_LIBRARY_PATH="$MYLDPATH" \
-v `pwd`:/opt/nwchem/QA -w /opt/nwchem/QA --entrypoint='/opt/nwchem/QA/runtests.mpi.unix' \
${{ env.tag }} \
procs 2 h2o_opt prop_mep_gcube
fi
- name: store cache
if: ( github.actor == github.repository_owner )
run: |
mkdir -p ~/cache/
docker run --privileged --user 0 --rm \
--entrypoint='/bin/cp' -v ~/cache:/data \
${{ env.tag }} \
-rp /opt/nwchem/src/libext/libext.tar.bz2 /data/. || true
docker run --privileged --user 0 --rm \
--entrypoint='/bin/cp' -v ~/cache:/data \
${{ env.tag }} \
-rp /opt/nwchem/src/libext/simint.tar.bz2 /data/. || true
docker run --privileged --user 0 --rm \
--entrypoint='/bin/cp' -v ~/cache:/data \
${{ env.tag }} \
-rp /usr/local/mpich.tar.bz2 /data/. || true
ls -Ralrt ~/cache || true