To install from Conda (recommended):
>> conda install -c conda-forge aiida-gulp aiida-core.services
To install from pypi:
>> pip install --pre aiida-gulp
To install the development version:
>> git clone https://github.com/chrisjsewell/aiida-gulp . >> cd aiida-gulp
and either use the pre-written Conda development environment (recommended):
>> conda env create -n aiida_testenv -f conda_dev_env.yml python=3.6 >> conda activate aiida_testenv >> pip install --no-deps -e .
or install all via pip:
>> pip install -e . # note this won't install postgres and rabbitmq #>> pip install -e .[code_style,testing,docs] # install extras for more features
To configure aiida:
>> rabbitmq-server -detached >/dev/null 2>&1 >> eval "$(_VERDI_COMPLETE=source verdi)" >> verdi quicksetup # better to set up a new profile >> verdi status >> verdi calculation plugins # should now show your calclulation plugins
verdi code setup with a
gulp. input plugin
to set up an AiiDA code for that plugin.
The AiiDA documentation, for more general information on configuring and working with AiiDa.
For test purposes, the
is installed with
aiida-gulp, that will return pre-computed output files,
if parsed specific test input files (based on the contents hash).
When running the test suite, these executable will be used in place of
pytest --gulp-no-mock is used.
The following will discover and run all unit test:
>> cd aiida-gulp >> pytest -v
To omit tests which call external executables (like
>> pytest --gulp-skip-exec
To call the actual executables (e.g.
gulp instead of
>> pytest --gulp-no-mock
To output the results of calcjob executions to a specific directory:
>> pytest --gulp-workdir "test_workdir"
Coding Style Requirements¶
The code style is tested using flake8,
with the configuration set in
aiida-gulp[code_style] makes the
pre-commit package available, which will
ensure these tests are passed by reformatting the code and testing for
lint errors before submitting a commit. It can be setup by:
>> cd aiida-gulp >> pre-commit install
Optionally you can run
>> black path/to/file # format file in-place >> flake8
Editors like VS Code also have automatic code reformat utilities, which can check and adhere to this standard.
The documentation can be created locally by:
>> cd aiida-gulp/docs >> make clean >> make # or make debug