diff --git a/.github/workflows/docker-publish-and-test.yml b/.github/workflows/docker-publish-and-test.yml index cbdbfdb..d8c0837 100644 --- a/.github/workflows/docker-publish-and-test.yml +++ b/.github/workflows/docker-publish-and-test.yml @@ -239,6 +239,7 @@ jobs: - name: Test minimal image run: | bash test/run_all.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test all + bash test/run_cg_example.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test # Re-run the previous buildx action, except this time push the image if needed. Because of caching, this # does not rebuild the image. diff --git a/docker/config/Dockerfile b/docker/config/Dockerfile index 0f42e0c..770b8e2 100644 --- a/docker/config/Dockerfile +++ b/docker/config/Dockerfile @@ -136,12 +136,6 @@ RUN chmod 4755 /usr/bin/sudo RUN chown -R openkim:openkim /home/openkim/ RUN chown -R openkim:openkim /pipeline/ - -# TODO: Maybe a better way to do this? I want kim-property to be editable -RUN pip3 uninstall -y kim-property - USER openkim -RUN pip3 --no-cache-dir install kim-property==2.6.4 - WORKDIR /home/openkim/ diff --git a/docker/config/excerpts/compute.py b/docker/config/excerpts/compute.py index d9f79c3..979f41b 100644 --- a/docker/config/excerpts/compute.py +++ b/docker/config/excerpts/compute.py @@ -191,7 +191,7 @@ def __init__( subject=None, result_code="", verbose=False, - verify=True, + verify=False, ): """ A pipeline computation object that utilizes all of the pipeline diff --git a/docker/config/excerpts/config.py b/docker/config/excerpts/config.py index 3f566c8..f80fc24 100644 --- a/docker/config/excerpts/config.py +++ b/docker/config/excerpts/config.py @@ -388,3 +388,5 @@ def __str__(self): # os.environ['ASAP_KIM_INC'] = conf.get('ASAP_KIM_INC') # os.environ['ASAP_KIM_LIB'] = conf.get('ASAP_KIM_LIB') +# For kim-tools +os.environ["KIM_PROPERTY_PATH"] = conf.get("KIM_PROPERTY_PATH") \ No newline at end of file diff --git a/docker/config/excerpts/default-environment b/docker/config/excerpts/default-environment index e588710..8175c66 100644 --- a/docker/config/excerpts/default-environment +++ b/docker/config/excerpts/default-environment @@ -50,3 +50,5 @@ KIM_HOME=/usr/local/ ASE_LAMMPSRUN_COMMAND=/usr/local/bin/lammps CMAKE_BUILD_TYPE=Release + +KIM_PROPERTY_PATH=$LOCAL_REPOSITORY_PATH/test-drivers/*/local-props/**/:$LOCAL_REPOSITORY_PATH/test-drivers/*/local_props/**/ diff --git a/docker/git/Dockerfile b/docker/git/Dockerfile index 6337436..ce046ed 100644 --- a/docker/git/Dockerfile +++ b/docker/git/Dockerfile @@ -26,4 +26,4 @@ RUN git clone -q https://gitlab.com/micronano_public/MDpp -b release ${PACKAGE_D && git checkout f7d64a7720a4bc1602371a128c8db7779fcf8dcb RUN git clone -q https://github.com/openkim/kim-tools -b main ${PACKAGE_DIR}/kim-tools \ && cd ${PACKAGE_DIR}/kim-tools \ - && git checkout c46c760754673c5e1f8c58ffcbda64a23d201fcf + && git checkout 832982a1406b25c3361a3f71ed365ff55dc125b0 diff --git a/test/run_cg_example.sh b/test/run_cg_example.sh new file mode 100644 index 0000000..49da10e --- /dev/null +++ b/test/run_cg_example.sh @@ -0,0 +1,2 @@ +DOCKER_COMMAND="cd /home/openkim/test-drivers/ && git clone https://github.com/openkim-hackathons/CrystalGenomeASEExample__TD_000000654321_000.git && cd CrystalGenomeASEExample__TD_000000654321_000 && head -n1 < test_generator.json > test_generator.json_ && mv test_generator.json_ test_generator.json && kimgenie tests --test-driver CrystalGenomeASEExample__TD_000000654321_000 --add-random-kimnums && kimitems install -D LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 && pipeline-run-matches LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 -v && if [[ \$(ls /home/openkim/test-results | wc -l) != "1" ]]; then exit 1; fi" +docker run --rm --mount type=bind,src=$PWD/test/test_scripts_and_data,target=/home/openkim/test_scripts_and_data --env LD_LIBRARY_PATH=:/usr/local/lib $1 /bin/bash -c "$DOCKER_COMMAND" \ No newline at end of file