Merge 3c55145 into e3dfafe

.gitignore

@@ -12,5 +12,7 @@
 .idea/vcs.xml
 postgres*.log
 .aiida_envs.yaml
-aiida_workdir/
-logfile
+.ropeproject
+_archive/
+.ipynb_checkpoints/
+databases/

.pre-commit-config.yaml

@@ -1,25 +1,34 @@
 # Install pre-commit hooks via
 # pre-commit install
-
-# yapf = yet another python formatter
-- repo: git://github.com/pre-commit/mirrors-yapf
-  sha: v0.22.0
+
+# modernizer: make sure our code-base is Python 3 ready
+#- repo: https://github.com/python-modernize/python-modernize.git
+#  sha: a234ce4e185cf77a55632888f1811d83b4ad9ef2
+#  hooks:
+#  - id: python-modernize
+#    exclude: ^docs/
+#    args:
+#      - --write
+#      - --nobackups
+
+- repo: local
   hooks:
+  # yapf = yet another python formatter
   - id: yapf
+    name: yapf
+    entry: yapf
     language: system
     exclude: '^(aiida_crystal17/tests/)'
 
-# prospector: collection of python linters
-- repo: git://github.com/guykisel/prospector-mirror
-  sha: b27f281eb9398fc8504415d7fbdabf119ea8c5e1
-  hooks:
+  # prospector: collection of linters
   - id: prospector
     language: system
+    types: [file, python]
+    name: prospector
+    description: "This hook runs Prospector: https://github.com/landscapeio/prospector"
+    entry: prospector
     exclude: '^(aiida_crystal17/tests/)|(examples/)'
 
-
-- repo: local
-  hooks:
   - id: version-number
     name: Check version numbers
     entry: python ./.travis-data/check_version.py

.readthedocs.yml

@@ -0,0 +1,19 @@
+version: 2
+
+conda:
+  environment: docs/environment.yaml
+
+python:
+  version: 3.6
+  install:
+    - method: pip
+      path: .
+      extra_requirements:
+          - docs
+
+# default
+# sphinx:
+#   builder: html
+#   configuration: conf.py
+#   fail_on_warning: true
+

.travis-data/check_version.py

@@ -17,7 +17,7 @@
 
 # Get version from python package
 sys.path.insert(0, os.path.join(this_path, os.pardir))
-import aiida_crystal17  # pylint: disable=wrong-import-position
+import aiida_crystal17  # noqa
 version = aiida_crystal17.__version__
 
 if version != setup_content['version']:
@@ -29,6 +29,6 @@
     sys.exit(1)
 
 # Overwrite version in setup.json
-#setup_content['version'] = version
-#with open(setup_path, 'w') as f:
-#	json.dump(setup_content, f, indent=4, sort_keys=True)
+# setup_content['version'] = version
+# with open(setup_path, 'w') as f:
+# 	json.dump(setup_content, f, indent=4, sort_keys=True)

.travis.yml

@@ -1,71 +1,89 @@
 language: python
-python:
-- "2.7"
 
 cache: pip
 
 services:
 - postgresql
-- rabbitmq  # required for aiida >= 1.0
+- rabbitmq
 
 addons:
-  postgresql: "9.5"
-
-env:
-  matrix:
-    - TEST_TYPE: tests
-      TEST_AIIDA_BACKEND: django
-      MOCK_EXECUTABLES: true
-      PYPI_DEPLOY: true
-    - TEST_TYPE: tests
-      TEST_AIIDA_BACKEND: sqlalchemy
-      MOCK_EXECUTABLES: true
-    - TEST_TYPE: pre-commit
-    - TEST_TYPE: docs
-      READTHEDOCS: 'True'
-  # TODO for aiida v1 test pytest is failing on setup at present (dependency version clash?)
-    - TEST_TYPE="tests" AIIDA_BRANCH="develop" TEST_AIIDA_BACKEND="django" MOCK_EXECUTABLES=true
-    - TEST_TYPE="tests" AIIDA_BRANCH="develop" TEST_AIIDA_BACKEND="sqlalchemy" MOCK_EXECUTABLES=true
+  postgresql: "10.6"
+  apt:
+    packages:
+      - graphviz
 
 matrix:
-  allow_failures:
-    - env: TEST_TYPE="tests" AIIDA_BRANCH="develop" TEST_AIIDA_BACKEND="django" MOCK_EXECUTABLES=true
-    - env: TEST_TYPE="tests" AIIDA_BRANCH="develop" TEST_AIIDA_BACKEND="sqlalchemy" MOCK_EXECUTABLES=true
+  include:
+    - python: 3.6
+      env: TEST_TYPE="code-style"
+    - python: 3.6
+      env: TEST_TYPE="version"
+    - python: 3.6
+      env: TEST_TYPE="pytest" TEST_AIIDA_BACKEND="django" MOCK_CRY17_EXECUTABLES=true PYPI_DEPLOY=true
+    - python: 2.7
+      env: TEST_TYPE="pytest" TEST_AIIDA_BACKEND="django" MOCK_CRY17_EXECUTABLES=true PYPI_DEPLOY=true
+    - python: 3.6 
+      env: TEST_TYPE="pytest" TEST_AIIDA_BACKEND="sqlalchemy" MOCK_CRY17_EXECUTABLES=true
+    - python: 3.6
+      env: TEST_TYPE="docs" READTHEDOCS="True"
+
+  # allow_failures:
+  #   - env: TEST_TYPE="docs" READTHEDOCS="True"
 
 install:
 # Upgrade pip setuptools and wheel
-- pip install -U pip wheel setuptools
-- pip uninstall -y numpy
-- pip install -e .[pre-commit,testing,docs]
-- >
-  if [[ ! -z "${AIIDA_BRANCH}" ]]; then
-    cur_path="$(pwd)";
-    cd ..;
-    git clone --branch=${AIIDA_BRANCH} https://github.com/aiidateam/aiida_core.git;
-    cd aiida_core;
-    pip install -U -e .[testing];
-    cd "$cur_path";
-  fi
-- pip install coveralls
+- pip install -U pip wheel setuptools "reentry>=1.3.0"
+- |
+    if [[ "$TEST_TYPE" == "code-style" ]]; then
+      pip install "flake8<3.8.0,>=3.7.0"
+    fi
+- |
+    if [[ "$TEST_TYPE" == "pytest" ]]; then
+      pip uninstall -y numpy
+      pip install -e .[testing]
+      pip install coveralls
+    fi
+- |
+    if [[ "$TEST_TYPE" == "docs" ]]; then
+      pip uninstall -y numpy
+      pip install -e .[docs]
+      url="https://github.com/jgm/pandoc/releases/tag/2.6"
+      path=$(curl -L $url | grep -o '/jgm/pandoc/releases/download/.*-amd64\.deb')
+      downloadUrl="https://github.com$path"
+      file=${path##*/}
+      wget $downloadUrl && sudo dpkg -i $file
+    fi
+# - |
+#   if [[ ! -z "${AIIDA_BRANCH}" ]]; then
+#     cur_path="$(pwd)"
+#     cd ..
+#     git clone --branch=${AIIDA_BRANCH} https://github.com/aiidateam/aiida_core.git
+#     cd aiida_core
+#     pip install -U -e .
+#     cd "$cur_path"
+#   fi
 
 before_script:
 - reentry scan
 
 script:
-- >
-  if [[ "$TEST_TYPE" == "tests" ]]; then
-    if [[ ! -z "${AIIDA_BRANCH}" ]]; then
-      pytest -v aiida_crystal17 examples;
-    else
-      pytest -v --cov=aiida_crystal17 --cov=examples --cov-config .coveragerc --cov-report= aiida_crystal17 examples;
-    fi
+- |
+  if [[ "$TEST_TYPE" == "pytest" ]]; then
+      pytest -v --cov=aiida_crystal17 --cov=examples --cov-config .coveragerc --cov-report= aiida_crystal17
+  fi
+- |
+  if [[ "$TEST_TYPE" == "code-style" ]]; then
+    flake8 .
+  fi
+- |
+  if [[ "$TEST_TYPE" == "docs" ]]; then
+    cd docs
+    make
   fi
-- >
-  if [[ "$TEST_TYPE" == "pre-commit" ]]; then
-  pre-commit install;
-  pre-commit run --all-files || ( git status --short; git diff ; exit 1 ) ;
+- |
+  if [[ "$TEST_TYPE" == "version" ]]; then
+    python ./.travis-data/check_version.py
   fi
-- if [[ "$TEST_TYPE" == "docs" ]]; then cd docs; make; fi
 
 after_success:
 - coveralls

.vscode/settings.json

@@ -1,8 +1,29 @@
 {
-    "editor.rulers": [80, 120],
-    "python.pythonPath": "/anaconda/envs/aiida_0_12_2_py27/bin/python",
+    "editor.rulers": [
+        80, 120
+    ],
+    "files.exclude": {
+        "**/.git": true,
+        "**/.svn": true,
+        "**/.hg": true,
+        "**/CVS": true,
+        "**/.DS_Store": true,
+        "**/__pycache__": true,
+        "**/.ipynb_checkpoints": true,
+        "**/.pytest_cache": true,
+        "**/.eggs": true
+    },
+
+    "python.pythonPath": "/anaconda/envs/aiida-workshop/bin/python",
     "python.linting.pylintEnabled": false,
     "python.linting.flake8Enabled": true,
     "python.linting.enabled": true,
+    "python.unitTest.pyTestArgs": [
+        "aiida_crystal17"
+    ],
+    "python.unitTest.unittestEnabled": false,
+    "python.unitTest.nosetestsEnabled": false,
+    "python.unitTest.pyTestEnabled": true,
+    "restructuredtext.preview.sphinx.disabled": true,
     "restructuredtext.confPath": "${workspaceFolder}/docs/source"
 }