aiida-core
aiida-core copied to clipboard
aiidateam
The official repository for the AiiDA code
When importing very old archives, one gets: ``` Report: starting import: XXX.aiida Report: incompatible version detected for XXX.aiida, trying migration Critical: an exception occurred while migrating the archive XXX.aiida: ArchiveMigrationError:...
One rule of thumb for writing unit tests is that they should test one unit of code and run *in the blink of an eye*. While this is not always...
As shown by @chrisjsewell , the sphinx-book-theme offers a couple of nices features, including: * suggesting edits * opening issue for the page one is looking at * downloading a...
It actually creates a "remote" code and not a "local" code. It probably was named this because the "remote" computer is `localhost`, but it is confusing nonetheless. I wanted to...
I've collected some statistics for my high-throughput project with AiiDA. It's version 0.10.1, but some results could still be of interest. Essentially, a few indices take a lot of space...
E.g. now in the tests we have ```python def test_uuid_uniquess(self): """ A uniqueness constraint on the UUID column of the Node model should prevent multiple nodes with identical UUID """...
Some additional loose ends to consider from #4712 - [x] migrate database/broker keys (https://github.com/aiidateam/aiida-core/pull/4712#issuecomment-781263917) - [ ] Add more failed validation tests (full config, set option, adding cache identifiers) -...
I feel the documentation is lacking a top-level "primer" of what aiida-core is/does (plus having this terminology permeate in the API code). Something along the lines of: > AiiDA is...
With current `develop`, I consistently get: ```console (base) aiida_core_develop/$ tox tests/manage/test_profile_access.py::test_access_control py38-django develop-inst-noop: /Users/chrisjsewell/Documents/GitHub/aiida_core_develop py38-django installed: -e git+https://github.com/chrisjsewell/aiida_core.git@fe1acf9f6d425d1be973e3ecd33f19760f59e77c#egg=aiida_core,aiida-export-migration-tests==0.9.0,aio-pika==6.8.0,aiormq==3.3.1,alabaster==0.7.12,aldjemy==2.6,alembic==1.7.5,aniso8601==9.0.1,appnope==0.1.2,archive-path==0.3.6,argon2-cffi==21.1.0,ase==3.22.0,asn1crypto==1.4.0,async-generator==1.10,attrs==21.2.0,Babel==2.9.1,backcall==0.2.0,bcrypt==3.2.0,beautifulsoup4==4.10.0,bleach==4.1.0,certifi==2021.10.8,cffi==1.15.0,charset-normalizer==2.0.8,circus==0.17.1,click==8.0.3,click-config-file==0.6.0,click-spinner==0.1.10,configobj==5.0.6,coverage==4.5.4,cryptography==36.0.0,cycler==0.11.0,debugpy==1.5.1,decorator==5.1.0,defusedxml==0.7.1,deprecation==2.1.0,disk-objectstore==0.6.0,Django==2.2.26,docutils==0.15.2,entrypoints==0.3,Flask==1.1.2,Flask-Cors==3.0.10,Flask-RESTful==0.3.9,fonttools==4.28.2,future==0.18.2,graphviz==0.19,greenlet==1.1.2,idna==3.3,imagesize==1.3.0,importlib-metadata==4.8.2,importlib-resources==5.4.0,iniconfig==1.1.1,ipykernel==6.5.1,ipython==7.30.0,ipython-genutils==0.2.0,ipywidgets==7.6.5,itsdangerous==2.0.1,jedi==0.18.1,Jinja2==3.0.3,jsonschema==3.2.0,jupyter==1.0.0,jupyter-client==6.1.12,jupyter-console==6.4.0,jupyter-core==4.9.1,jupyterlab-pygments==0.1.2,jupyterlab-widgets==1.0.2,kiwipy==0.7.5,kiwisolver==1.3.2,Mako==1.1.6,MarkupSafe==2.0.1,matplotlib==3.5.0,matplotlib-inline==0.1.3,mistune==0.8.4,monty==2021.8.17,mpmath==1.2.1,multidict==5.2.0,nbclient==0.5.9,nbconvert==6.3.0,nbformat==5.1.3,nest-asyncio==1.4.3,networkx==2.6.3,notebook==6.4.5,numpy==1.21.4,packaging==21.3,palettable==3.3.0,pamqp==2.3.0,pandas==1.3.4,pandocfilters==1.5.0,paramiko==2.8.1,parso==0.8.3,pexpect==4.8.0,pg8000==1.23.0,pgsu==0.2.1,pgtest==1.3.2,pickleshare==0.7.5,Pillow==9.0.0,plotly==5.4.0,pluggy==1.0.0,plumpy==0.20.0,prometheus-client==0.12.0,prompt-toolkit==3.0.23,psutil==5.8.0,psycopg2-binary==2.8.6,ptyprocess==0.7.0,py==1.11.0,py-cpuinfo==8.0.0,PyCifRW==4.4.3,pycparser==2.21,pydata-sphinx-theme==0.6.3,Pygments==2.10.0,pymatgen==2022.0.16,Pympler==0.9,PyMySQL==0.9.3,PyNaCl==1.4.0,pyparsing==2.4.7,pyrsistent==0.18.0,pytest==6.2.5,pytest-asyncio==0.16.0,pytest-benchmark==3.4.1,pytest-cov==2.10.1,pytest-datadir==1.3.1,pytest-regressions==2.2.0,pytest-rerunfailures==9.1.1,pytest-timeout==1.4.2,python-dateutil==2.8.2,python-memcached==1.59,pytray==0.3.2,pytz==2021.3,PyYAML==5.4.1,pyzmq==22.3.0,qtconsole==5.2.1,QtPy==1.11.2,requests==2.26.0,ruamel.yaml==0.17.17,ruamel.yaml.clib==0.2.6,scipy==1.7.3,scramp==1.4.1,seekpath==1.9.7,Send2Trash==1.8.0,setuptools-scm==6.3.2,shortuuid==1.0.8,simplejson==3.17.6,six==1.16.0,snowballstemmer==2.2.0,soupsieve==2.3.1,spglib==1.16.1,Sphinx==3.2.1,sphinx-copybutton==0.3.3,sphinx-notfound-page==0.8,sphinx-panels==0.5.2,sphinx-sqlalchemy==0.1.1,sphinxcontrib-applehelp==1.0.2,sphinxcontrib-details-directive==0.1.0,sphinxcontrib-devhelp==1.0.2,sphinxcontrib-htmlhelp==2.0.0,sphinxcontrib-jsmath==1.0.1,sphinxcontrib-qthelp==1.0.3,sphinxcontrib-serializinghtml==1.1.5,sphinxext-rediraffe==0.2.7,SQLAlchemy==1.4.27,sqlalchemy-diff==0.1.5,SQLAlchemy-Utils==0.37.9,sqlparse==0.4.2,sympy==1.9,tabulate==0.8.9,tenacity==8.0.1,terminado==0.12.1,testpath==0.5.0,toml==0.10.2,tomli==1.2.2,tornado==6.1,tqdm==4.62.3,traitlets==5.1.1,tzlocal==2.1,uncertainties==3.1.6,upf-to-json==0.9.3,urllib3==1.26.7,wcwidth==0.2.5,webencodings==0.5.1,Werkzeug==2.0.2,widgetsnbextension==3.5.2,wrapt==1.11.2,yarl==1.7.2,zipp==3.6.0 py38-django run-test-pre: PYTHONHASHSEED='2626801613' py38-django run-test: commands[0] | pytest tests/manage/test_profile_access.py::test_access_control =============================================================================================== test session...
From time to time, AiiDA will retrieve the files in a calculation folder before the calculation has finished. When checking the calculation folder using `gotocomputer` at a later point in...