Change docker base image to aiida-core. (#96)

This PR replaces the base docker image with `aiida-core:latest`.

In addition, it fixes one test where the running time was too short
to produce an output structure.  A clear error message was added
to that case to allow quickly find out the origin of the problem.

.coveragerc

@@ -0,0 +1,2 @@
+[run]
+parallel=True

.docker/my_init.d/add-codes.sh

@@ -4,4 +4,4 @@ set -em
 su -c /opt/add-codes.sh aiida
 
 # Make /opt/aiida-cp2k folder editable for the $SYSTEM_USER.
-chown -R aiida:aiida /opt/aiida-cp2k/
+chown -R ${SYSTEM_USER}:${SYSTEM_USER} /opt/aiida-cp2k/

.docker/opt/add-codes.sh

@@ -6,4 +6,5 @@ set -x
 # Environment
 export SHELL=/bin/bash
 
+# Install cp2k code.
 verdi code show cp2k@localhost || verdi code setup --config /opt/aiida-cp2k/.docker/cp2k-code.yml --non-interactive

.travis.yml

@@ -7,10 +7,9 @@ before_install:
   - python .ci/check_travis_tag.py
   - docker build -t aiida_cp2k_test .
   - export DOCKERID=`docker run -d aiida_cp2k_test`
-  - sleep 30 # wait until the container is launched
 
 script:
-  - "echo \"Docker ID: $DOCKERID\""
+  - docker exec --tty $DOCKERID wait-for-services
   - docker exec -it --user aiida $DOCKERID /bin/bash -l -c 'cd /opt/aiida-cp2k/ && pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )'
   - docker exec -it --user aiida $DOCKERID /bin/bash -l -c 'cd /opt/aiida-cp2k/ && py.test --cov aiida_cp2k --cov-append .'
   - docker exec -it --user aiida $DOCKERID /bin/bash -l -c 'cd /opt/aiida-cp2k/docs && make'

Dockerfile

@@ -5,11 +5,7 @@
 # For further information on the license, see the LICENSE.txt file.           #
 ###############################################################################
 
-FROM aiidateam/aiida-docker-stack
-
-# Set HOME and PATH variables.
-ENV HOME="/home/aiida"
-ENV PATH="${HOME}/.local/bin:${PATH}"
+FROM aiidateam/aiida-core:latest
 
 # To prevent the container to exit prematurely.
 ENV KILL_ALL_RPOCESSES_TIMEOUT=50
@@ -28,6 +24,4 @@ RUN pip install coveralls
 
 # Install the cp2k code.
 COPY .docker/opt/add-codes.sh /opt/
-COPY .docker/my_init.d/add-codes.sh /etc/my_init.d/40_add-codes.sh
-
-RUN chown -R aiida:aiida ${HOME}
+COPY .docker/my_init.d/add-codes.sh /etc/my_init.d/50_add-codes.sh

examples/single_calculations/example_restart.py

@@ -42,7 +42,7 @@ def example_restart(cp2k_code):
         dict={
             'GLOBAL': {
                 'RUN_TYPE': 'GEO_OPT',
-                'WALLTIME': '00:00:10',  # too short
+                'WALLTIME': '00:00:20',  # too short
             },
             'MOTION': {
                 'GEO_OPT': {
@@ -123,7 +123,11 @@ def example_restart(cp2k_code):
     # Check walltime exceeded.
     assert calc1['output_parameters']['exceeded_walltime'] is True
     assert calc1['output_parameters']['energy'] is not None
-    assert 'output_structure' in calc1
+    if 'output_structure' not in calc1:
+        print("There is no 'output_structure' in the process outputs. "
+              "Most probably the calculation did not reach the first geometry optimization step.")
+        sys.exit(1)
+
     print("OK, walltime exceeded as expected.")
 
     # ------------------------------------------------------------------------------