first try

.ci/check_travis_tag.py

@@ -0,0 +1,26 @@
+# -*- coding: utf-8 -*-
+# pylint: disable=invalid-name
+###############################################################################
+# Copyright (c), The AiiDA-CP2K authors.                                      #
+# SPDX-License-Identifier: MIT                                                #
+# AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k   #
+# For further information on the license, see the LICENSE.txt file.           #
+###############################################################################
+"""Check travis tag"""
+from __future__ import print_function
+from __future__ import absolute_import
+
+import os
+import sys
+import json
+
+a = os.getenv("TRAVIS_TAG")
+with open("setup.json") as fhandle:
+    b = "v{version}".format(**json.load(fhandle))
+
+if not a:
+    print("TRAVIS_TAG not set")
+
+elif a != b:
+    print("ERROR: TRAVIS_TAG and version are inconsistent: '%s' vs '%s'" % (a, b))
+    sys.exit(3)

.travis.yml

@@ -4,14 +4,16 @@ services:
 - docker
 
 before_install:
+  - python .ci/check_travis_tag.py
   - docker build -t aiida_raspa_test .
   - docker run -d aiida_raspa_test
+  - sleep 30 # wait untill the container is launched
 
 script:
-  - sleep 30 # wait untill the container is launched
   - "export DOCKERID=`docker ps -qf 'ancestor=aiida_raspa_test'`"
   - "echo \"Docker ID: $DOCKERID\""
-  - "docker exec -it --user aiida \"$DOCKERID\" /bin/bash -l -c 'cd code/aiida-raspa/ && ./run_tests.sh'"
+  - "docker exec -it --user aiida \"$DOCKERID\" /bin/bash -l -c 'cd code/aiida-cp2k/ && pre-commit run --all-files || ( git status --short ; git diff ; exit 1 ) '"
+  - "docker exec -it --user aiida \"$DOCKERID\" /bin/bash -l -c 'cd code/aiida-cp2k/ && py.test --cov aiida_cp2k --cov-append .'"
 
 git:
   depth: 3

Dockerfile

@@ -38,6 +38,8 @@ RUN ./configure --prefix=${RASPA2_DIR}
 RUN make
 RUN make install
 
+ENV PATH="/home/aiida/code/RASPA2_installed/bin/:${PATH}"
+
 # Populate reentry cache for aiida user https://pypi.python.org/pypi/reentry/
 RUN reentry scan
 

conftest.py

@@ -0,0 +1,11 @@
+"""
+For pytest initialise a test database and profile
+"""
+from __future__ import absolute_import
+import pytest
+pytest_plugins = ['aiida.manage.tests.pytest_fixtures']  # pylint: disable=invalid-name
+
+
+@pytest.fixture(scope='function')
+def raspa_code(aiida_local_code_factory):  # pylint: disable=unused-argument
+    return aiida_local_code_factory("simulate", "raspa")

examples/simple_calculations/test_base.py

@@ -16,16 +16,8 @@
 CifData = DataFactory('cif')  # pylint: disable=invalid-name
 
 
-@click.command('cli')
-@click.argument('codelabel')
-@click.option('--submit', is_flag=True, help='Actually submit calculation')
-def main(codelabel, submit):
+def example_base(raspa_code, submit=True):
     """Prepare and submit simple RASPA calculation."""
-    try:
-        code = Code.get_from_string(codelabel)
-    except NotExistent:
-        print("The code '{}' does not exist".format(codelabel))
-        sys.exit(1)
 
     # parameters
     parameters = Dict(
@@ -64,7 +56,7 @@ def main(codelabel, submit):
     framework = CifData(file=os.path.join(os.path.dirname(os.path.realpath(__file__)), 'files', 'TCC1RS.cif'))
 
     # Contructing builder
-    builder = code.get_builder()
+    builder = raspa_code.get_builder()
     builder.framework = {
         "tcc1rs": framework,
     }
@@ -96,7 +88,19 @@ def main(codelabel, submit):
     print("-----")
 
 
+@click.command('cli')
+@click.argument('codelabel')
+def cli(codelabel):
+    """Click interface"""
+    try:
+        code = Code.get_from_string(codelabel)
+    except NotExistent:
+        print("The code '{}' does not exist".format(codelabel))
+        sys.exit(1)
+    example_base(code)
+
+
 if __name__ == '__main__':
-    main()  # pylint: disable=no-value-for-parameter
+    cli()  # pylint: disable=no-value-for-parameter
 
 # EOF

pytest.ini

@@ -0,0 +1,9 @@
+[pytest]
+python_files = test_*.py example_*.py
+python_functions = example_* test_*
+filterwarnings =
+    ignore::DeprecationWarning:aiida:
+    ignore::DeprecationWarning:plumpy:
+    ignore::DeprecationWarning:django:
+    ignore::DeprecationWarning:yaml:
+    ignore::DeprecationWarning:pymatgen: