File: .gitlab-ci.yml

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---  # ASE Gitlab CI configuration


variables:
  OMP_NUM_THREADS: "1"


stages:
  - test
  - paperwork
  - deploy


.database-configuration:
  variables:
    POSTGRES_DB: testase
    POSTGRES_USER: ase
    POSTGRES_PASSWORD: "ase"
    MYSQL_DATABASE: testase_mysql
    MYSQL_ROOT_PASSWORD: ase

  services:
    - postgres:latest
    - mysql:latest
    - mariadb:latest

# Check oldest supported Python with oldest supported libraries.
# Does not install any optional libraries except matplotlib.
#
# With older python, pytest-xdist jumbles the tests differently
# on different codes, then complains.  So we use -j 0.
oldlibs:
  image: registry.gitlab.com/ase/ase:ase-oldlibs
  extends: .database-configuration
  script:
    - pip install --no-deps .
    - ase test --pytest --color=yes -W "ignore:can't resolve package" -m 'not lint'

# For testing newest versions of libraries against standard images
# on dockerhub.
#
# psycopg2-binary is for testing the postgres backend for ase.db
# Currently we have trouble with pyhon3.8 where we need to compile some
# libraries that don't have binary wheels; we don't want to install gcc
# in this test job.
pipinstall:
  image: python:3.8
  extends: .database-configuration
  script:
    - python --version
    - pip install psycopg2-binary pymysql cryptography
    - pip install .[test]
    - ase test --pytest --color=yes
  when: manual

# This is the main test job using new versions of libraries.
# The intention is to enable as many features and libraries as possible.
#
# We execute it inside the project dir with --editable in order for
# the coverage script to correctly resolve the OMIT paths (a bit hacky).
# It would be better to install it for real, and for things to just work.
main:
  image: registry.gitlab.com/ase/ase:ase-main
  extends: .database-configuration
  # Inheriting variables from the database-configuration job
  # seems to be broken all of a sudden (gitlab-runner 13.0.1 and 13.3.1)
  # We need to redefine them here then, otherwise gitlab-runner will fail
  # those tests when run locally.  Meanwhile everything works on gitlab.com.
  # Strange!
  variables:
    POSTGRES_DB: testase
    POSTGRES_USER: ase
    POSTGRES_PASSWORD: "ase"
    MYSQL_DATABASE: testase_mysql
    MYSQL_ROOT_PASSWORD: ase
  services:
    - postgres:latest
    - mysql:latest
    - mariadb:latest
  script:
    - python --version
    - pip install --no-deps --editable .
    - ase info --calculators
    - cd $CI_PROJECT_DIR
    - ase test --calculators asap,eam,ff,lj,morse,tip3p,tip4p --coverage --pytest --color=yes --durations 20 -m 'not lint'
    - mv ase/test/coverage-html coverage-main
    - mv ase/test/.coverage coverage-main/coverage.dat
  artifacts:
    paths:
      - coverage-main/
    expire_in: 1 week


# Calculator integration tests which always run.
# Encompasses those tests marked as @pytest.mark.calculator_lite.
# Please make sure these tests are cheap.
calculators-lite:
  image: registry.gitlab.com/ase/ase:ase-full-monty
  script:
    - pip install --no-deps --editable .
    - ase test calculator --calculators=auto --coverage --pytest -m calculator_lite --color=yes --durations=20
    - mv ase/test/coverage-html coverage-calculators-lite
    - mv ase/test/.coverage coverage-calculators-lite/coverage.dat
  artifacts:
    paths:
      - coverage-calculators-lite/
    expire_in: 1 week


# Plan: Test as many calculators as possible as well as possible.
# Obviously this is kind of expensive so the job is manually activated.
# Also, the docker serves as a knowledgebase for how to set up those
# calculators with ASE.
#
# It would be great if someone could enable more calculators with this.
calculators:
  image: registry.gitlab.com/ase/ase:ase-full-monty
  script:
    - pip install --no-deps --editable .
    - ase info --calculators
    - ase test calculator --calculators abinit,asap,cp2k,dftb,espresso,gpaw,kim,lammpslib,lammpsrun,nwchem,octopus,siesta --coverage --pytest --color=yes --durations 20
    - mv ase/test/coverage-html coverage-calculators
    - mv ase/test/.coverage coverage-calculators/coverage.dat
  when: manual
  artifacts:
    paths:
      - coverage-calculators/
    expire_in: 1 week

doc:
  image: registry.gitlab.com/ase/ase:ase-main
  script:
    - pip install --no-deps .[docs]
    - ase info
    - which sphinx-build
    - cd $CI_PROJECT_DIR/doc
    - python -m ase.utils.sphinx run  # test scripts
    - sphinx-build -W . build

distribution-package:
  image: registry.gitlab.com/ase/ase:ase-main
  extends: .database-configuration
  script:
    - apt-get install -y gettext  # For compiling ase gui translations
    - mkdir dist
    - python setup.py sdist | tee dist/setup_sdist.log
    - python setup.py bdist_wheel | tee dist/setup_bdist_wheel.log
    - pip install dist/ase-*.tar.gz
    - ase test --pytest --color=yes
    - pip uninstall --yes ase
    - pip install dist/ase-*-py3-none-any.whl
    - ase test --pytest --color=yes
  artifacts:
    paths:
      - dist
    expire_in: 1 week
  when: manual


# Publish code coverage data on web.
#  * The deploy stage is specially recognized by gitlab
#  * The jobname pages is specially recognized by gitlab
#  * The public/ directory is specially recognized by gitlab
# https://about.gitlab.com/blog/2016/11/03/publish-code-coverage-report-with-gitlab-pages/
pages:
  stage: deploy
  dependencies:
    - coverage-combine
  script:
    - mv coverage-html public
  artifacts:
    paths:
      - public
    expire_in: 2 weeks
  only:
    - master

lint:
  image: registry.gitlab.com/ase/ase:ase-paperwork
  script:
    - cd $CI_PROJECT_DIR
    - mypy --color-output -p ase
    - python ase/test/lint.py
    - python -We:invalid -m compileall -f -q ase/


coverage-combine:
  image: registry.gitlab.com/ase/ase:ase-paperwork
  stage: paperwork
  dependencies:
    - main
    - calculators-lite
  script:
    - cd ase/test  # Next to .coveragerc and friends
    - coverage combine ../../coverage-main/coverage.dat ../../coverage-calculators-lite/coverage.dat
    - coverage report
    - coverage html
    - cd ../..
    - mv ase/test/coverage-html .
  coverage: '/TOTAL.+ ([0-9]+\.[0-9]+%)/'
  artifacts:
    paths:
      - coverage-html
    expire_in: 1 week