From 4d33411633c1844eb55d55861cfff9897f16277b Mon Sep 17 00:00:00 2001
From: Aliaksandr Yakutovich <yakutovicha@gmail.com>
Date: Wed, 1 Apr 2020 11:03:04 +0200
Subject: [PATCH] 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                                     |  2 ++
 .docker/my_init.d/add-codes.sh                  |  2 +-
 .docker/opt/add-codes.sh                        |  1 +
 .travis.yml                                     |  3 +--
 Dockerfile                                      | 10 ++--------
 examples/single_calculations/example_restart.py |  8 ++++++--
 6 files changed, 13 insertions(+), 13 deletions(-)
 create mode 100644 .coveragerc

diff --git a/.coveragerc b/.coveragerc
new file mode 100644
index 00000000..08df5157
--- /dev/null
+++ b/.coveragerc
@@ -0,0 +1,2 @@
+[run]
+parallel=True
diff --git a/.docker/my_init.d/add-codes.sh b/.docker/my_init.d/add-codes.sh
index b7507a19..96ce5692 100755
--- a/.docker/my_init.d/add-codes.sh
+++ b/.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/
diff --git a/.docker/opt/add-codes.sh b/.docker/opt/add-codes.sh
index 1fb08faa..8b6e4352 100755
--- a/.docker/opt/add-codes.sh
+++ b/.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
diff --git a/.travis.yml b/.travis.yml
index ca5e87c9..69cb189b 100644
--- a/.travis.yml
+++ b/.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'
diff --git a/Dockerfile b/Dockerfile
index f00788bb..3ae5b2e1 100644
--- a/Dockerfile
+++ b/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
diff --git a/examples/single_calculations/example_restart.py b/examples/single_calculations/example_restart.py
index a0fc2cca..df922fa4 100644
--- a/examples/single_calculations/example_restart.py
+++ b/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.")
 
     # ------------------------------------------------------------------------------