Merge pull request #21 from openkim/automatic-finding-of-properties

Automatic finding of properties
openkim · Nov 11, 2024 · 2459038 · 2459038
2 parents 3926a2c + daf012c
commit 2459038
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Showing 7 changed files with 9 additions and 8 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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")
diff --git 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
@@ -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 ${PACKAGE_DIR}/kim-tools \
-  && git checkout c46c760754673c5e1f8c58ffcbda64a23d201fcf
+  && git checkout 832982a1406b25c3361a3f71ed365ff55dc125b0
diff --git a/test/run_cg_example.sh b/test/run_cg_example.sh
@@ -0,0 +1,2 @@
+DOCKER_COMMAND="cd /home/openkim/test-drivers/ && git clone https://github.com/openkim-hackathons/CrystalGenomeASEExample__TD_000000654321_000.git && cd CrystalGenomeASEExample__TD_000000654321_000 && head -n1 < test_generator.json > test_generator.json_ && mv test_generator.json_ test_generator.json && kimgenie tests --test-driver CrystalGenomeASEExample__TD_000000654321_000 --add-random-kimnums && kimitems install -D LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 && pipeline-run-matches LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 -v && if [[ \$(ls /home/openkim/test-results | wc -l) != "1" ]]; then exit 1; fi"
+docker run --rm --mount type=bind,src=$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"