Merge branch 'main' into hackathon

openkim · Mar 31, 2024 · 1ead8e0 · 1ead8e0
2 parents 6f517dd + c94bae3
commit 1ead8e0
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diff --git a/.github/workflows/docker-publish-and-test.yml b/.github/workflows/docker-publish-and-test.yml
@@ -238,15 +238,8 @@ jobs:
 
       - name: Test minimal image
         run: |
-          bash test/run_tests.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test pm_fast_tests
-          bash test/run_tests.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test sm_fast_tests
-          bash test/run_vcs.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test pm_fast_vcs
-          bash test/run_vcs.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test sm_fast_vcs
-          bash test/run_tests.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test sp_sm_test
-          
-# bash test/run_tests.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test equilibriumcrystalstructure
-
-
+          bash test/run_all.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test all
+        
       # 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/git/Dockerfile b/docker/git/Dockerfile
@@ -16,7 +16,7 @@ RUN git clone -q https://github.com/openkim/numdifftools -b master ${PACKAGE_DIR
   && git checkout a53debb144ed02c5c6eb74d5c18d53058259f27c
 RUN git clone -q https://github.com/openkim/crystal-genome-util -b main ${PACKAGE_DIR}/crystal-genome-util \
   && cd ${PACKAGE_DIR}/crystal-genome-util \
-  && git checkout e18a2d62fc3e391acbf9c98a28efaebca914b007  
+  && git checkout e18a2d62fc3e391acbf9c98a28efaebca914b007
 RUN git clone -q https://github.com/lammps/lammps -b stable_2Aug2023_update1 ${PACKAGE_DIR}/lammps
 RUN git clone -q https://gitlab.com/openkim/ase -b user-species ${PACKAGE_DIR}/ase \
   && cd ${PACKAGE_DIR}/ase \

diff --git a/docker/install/Dockerfile b/docker/install/Dockerfile
@@ -38,7 +38,7 @@ RUN ${PIP} install packaging==20.9
 RUN ${PIP} install markupsafe==2.0.1
 RUN ${PIP} install Jinja2==2.11.3
 RUN ${PIP} install edn_format==0.7.5
-RUN ${PIP} install kim-edn==1.3.1
+RUN ${PIP} install kim-edn==1.4.1
 RUN ${PIP} install kim-query==3.0.0
 RUN ${PIP} install simplejson==3.17.2
 RUN ${PIP} install numpy==1.19.5

diff --git a/test/run_vcs.sh → test/run_all.sh b/test/run_vcs.sh → test/run_all.sh
@@ -1,2 +1,2 @@
-DOCKER_COMMAND="cd /home/openkim/test_scripts_and_data && bash set_up_and_run_$2.sh && bash compare_vcs.sh $2"
-docker run --rm --mount type=bind,src=$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"
+DOCKER_COMMAND="cd /home/openkim/test_scripts_and_data && bash set_up_and_run_$2.sh && python compare_dbs.py $2 && bash compare_vcs.sh $2"
+docker run --rm --mount type=bind,src=$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"
diff --git a/test/run_tests.sh b/test/run_tests.sh
@@ -1,3 +1,2 @@
 DOCKER_COMMAND="cd /home/openkim/test_scripts_and_data && bash set_up_and_run_$2.sh && python compare_dbs.py $2"
-docker run --rm --mount type=bind,src=$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"
-
+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"
diff --git a/test/test_scripts_and_data/all.grades b/test/test_scripts_and_data/all.grades
@@ -0,0 +1,13 @@
+P
+P
+P
+P
+P
+P
+P
+P
+N/A
+P
+P
+P
+P
-Original file line number
+Diff line change
@@ -0,0 +1,13 @@
+    P
+    P
+    P
+    P
+    P
+    P
+    P
+    P
+    N/A
+    P
+    P
+    P
+    P