Merge branch 'pip-install'

Author: aradi

.appveyor.yml

@@ -0,0 +1,29 @@
+environment:
+
+  matrix:
+    - PYTHON: "C:\\Python36-x64"
+      PYTHON_VERSION: "3.6"
+      PYTHON_ARCH: "64"
+
+    - PYTHON: "C:\\Python37-x64"
+      PYTHON_VERSION: "3.7"
+      PYTHON_ARCH: "64"
+  
+
+install:
+    # Make sure pip is around
+  - python -m ensurepip
+  - "SET PATH=%PYTHON%;%PYTHON%\\Scripts;%PATH%"
+  
+    # Install the package locally
+    #- pip install --upgrade pip setuptools
+  - pip install pytest pytest-cov codecov
+  - pip install -e src
+  
+build: false
+
+test_script:
+  - pytest -v --cov=hsd test
+
+on_success:
+  - codecov

.codecov.yml

@@ -0,0 +1,14 @@
+# Codecov configuration to make it a bit less noisy
+coverage:
+  status:
+    patch: false
+    project:
+      default:
+        threshold: 50%
+comment:
+  layout: "header"
+  require_changes: false
+  branches: null
+  behavior: default
+  flags: null
+  paths: null

.lgtm.yml

@@ -0,0 +1,12 @@
+# Configure LGTM for this package
+
+extraction:
+  python:  # Configure Python
+    python_setup:  # Configure the setup
+      version: 3  # Specify Version 3
+path_classifiers:
+  library:
+    - src/versioneer.py  # Set Versioneer.py to an external "library" (3rd party code)
+    - devtools/*
+  generated:
+    - src/hsd/_version.py

.travis.yml

@@ -0,0 +1,48 @@
+language: python
+
+# Run jobs on container-based infrastructure, can be overridden per job
+
+matrix:
+  include:
+    # Extra includes for OSX since python language is not available by default on OSX
+    - os: osx
+      language: generic
+      env: PYTHON_VER=3.6
+    - os: osx
+      language: generic
+      env: PYTHON_VER=3.7
+
+
+    # Pip can use Travis build-in Python
+    - os: linux
+      python: 3.6
+    - os: linux
+      dist: xenial  # Travis Trusty image does not have Python 3.7, Xenial does
+      python: 3.7
+
+
+before_install:
+    # Additional info about the build
+  - uname -a
+  - df -h
+  - ulimit -a
+
+    # Install the Python environment
+  - source devtools/travis-ci/before_install.sh
+  - python -V
+
+install:
+
+    # Install the package locally
+  - pip install -U pytest pytest-cov codecov
+  - pip install -e src/
+
+
+script:
+  - pytest -v --cov=hsd test/
+
+notifications:
+    email: false
+
+after_success:
+  - codecov

devtools/travis-ci/before_install.sh

@@ -0,0 +1,21 @@
+# Temporarily change directory to $HOME to install software
+pushd .
+cd $HOME
+# Make sure some level of pip is installed
+python -m ensurepip
+
+if [ "$TRAVIS_OS_NAME" == "osx" ]; then
+    HOMEBREW_NO_AUTO_UPDATE=1 brew upgrade pyenv
+    # Pyenv requires minor revision, get the latest
+    PYENV_VERSION=$(pyenv install --list |grep $PYTHON_VER | sed -n "s/^[ \t]*\(${PYTHON_VER}\.*[0-9]*\).*/\1/p" | tail -n 1)
+    # Install version
+    pyenv install $PYENV_VERSION
+    # Use version for this
+    pyenv global $PYENV_VERSION
+    # Setup up path shims
+    eval "$(pyenv init -)"
+fi
+pip install --upgrade pip setuptools
+
+# Restore original directory
+popd

src/LICENSE

@@ -0,0 +1 @@
+../LICENSE

src/MANIFEST.in

@@ -0,0 +1,6 @@
+include LICENSE
+include MANIFEST.in
+include versioneer.py
+
+graft hsd
+global-exclude *.py[cod] __pycache__ *.so

src/setup.cfg

@@ -0,0 +1,30 @@
+# Helper file to handle all configs
+
+[coverage:run]
+# .coveragerc to control coverage.py and pytest-cov
+omit =
+    # Omit the tests
+    */tests/*
+    # Omit generated versioneer
+    hsd/_version.py
+
+[yapf]
+# YAPF, in .style.yapf files this shows up as "[style]" header
+COLUMN_LIMIT = 119
+INDENT_WIDTH = 4
+USE_TABS = False
+
+[flake8]
+# Flake8, PyFlakes, etc
+max-line-length = 119
+
+[versioneer]
+# Automatic version numbering scheme
+VCS = git
+style = pep440
+versionfile_source = hsd/_version.py
+versionfile_build = hsd/_version.py
+tag_prefix = ''
+
+[aliases]
+test = pytest

src/setup.py

@@ -0,0 +1,59 @@
+"""
+hsd
+Python routines to manipulate HSD data
+"""
+import sys
+from setuptools import setup, find_packages
+import versioneer
+
+short_description = __doc__.split("\n")
+
+# from https://github.com/pytest-dev/pytest-runner#conditional-requirement
+needs_pytest = {'pytest', 'test', 'ptr'}.intersection(sys.argv)
+pytest_runner = ['pytest-runner'] if needs_pytest else []
+
+try:
+    with open("README.rst", "r") as handle:
+        long_description = handle.read()
+except:
+    long_description = "\n".join(short_description[2:])
+
+
+setup(
+    # Self-descriptive entries which should always be present
+    name='hsd',
+    author='DFTB+ developers group',
+    author_email='info@dftbplus.org',
+    description=short_description[0],
+    long_description=long_description,
+    long_description_content_type="text/x-rst",
+    version=versioneer.get_version(),
+    cmdclass=versioneer.get_cmdclass(),
+    license='BSD 2-clause license',
+
+    # Which Python importable modules should be included when your package is installed
+    # Handled automatically by setuptools. Use 'exclude' to prevent some specific
+    # subpackage(s) from being added, if needed
+    packages=find_packages(),
+
+    # Optional include package data to ship with your package
+    # Customize MANIFEST.in if the general case does not suit your needs
+    # Comment out this line to prevent the files from being packaged with your software
+    include_package_data=True,
+
+    # Allows `setup.py test` to work correctly with pytest
+    setup_requires=[] + pytest_runner,
+
+    # Additional entries you may want simply uncomment the lines you want and fill in the data
+    # url='http://www.my_package.com',  # Website
+    install_requires=['numpy'],              # Required packages, pulls from pip if needed; do not use for Conda deployment
+    # platforms=['Linux',
+    #            'Mac OS-X',
+    #            'Unix',
+    #            'Windows'],            # Valid platforms your code works on, adjust to your flavor
+    # python_requires=">=3.5",          # Python version restrictions
+
+    # Manual control if final package is compressible or not, set False to prevent the .egg from being made
+    # zip_safe=False,
+
+)