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GitHub / ezpzbz / aiida-core
The official repository for the AiiDA code
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ezpzbz%2Faiida-core
Fork of aiidateam/aiida-core
Stars: 0
Forks: 0
Open Issues: 10
License: other
Language: Python
Repo Size: 66.9 MB
Dependencies:
649
Created: over 4 years ago
Updated: over 2 years ago
Last pushed: about 1 year ago
Last synced: 10 months ago
Files
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Readme
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Dependencies
environment.yml
conda
- aio-pika ~=6.6
- alembic ~=1.2
- archive-path ~=0.3.6
- circus ~=0.17.1
- click >=8.0.3,~=8.0
- click-config-file ~=0.6.0
- click-spinner ~=0.1.8
- disk-objectstore ~=0.6.0
- importlib-metadata ~=4.3
- ipython ~=7.20
- jinja2 ~=3.0
- jsonschema ~=3.0
- kiwipy ~=0.7.5
- numpy ~=1.19
- pamqp ~=2.3
- paramiko >=2.7.2,~=2.7
- pgsu ~=0.2.1
- plumpy ~=0.20.0
- psutil ~=5.6
- psycopg2-binary ~=2.8
- python ~=3.8
- python-dateutil ~=2.8
- python-graphviz ~=0.13
- pytz ~=2021.1
- pyyaml ~=5.4
- sqlalchemy ~=1.4.22
- tabulate ~=0.8.5
- tqdm ~=4.45
- tzlocal ~=2.0
- upf_to_json ~=0.9.2
- wrapt ~=1.11.1
- Babel ==2.9.1
- Flask ==2.0.3
- Flask-Cors ==3.0.10
- Flask-RESTful ==0.3.9
- Jinja2 ==3.0.3
- Mako ==1.1.6
- MarkupSafe ==2.0.1
- Pillow ==9.0.0
- PyCifRW ==4.4.3
- PyMySQL ==0.9.3
- PyNaCl ==1.4.0
- PyYAML ==5.4.1
- Pygments ==2.11.2
- Pympler ==0.9
- QtPy ==1.11.2
- SQLAlchemy ==1.4.27
- SQLAlchemy-Utils ==0.37.9
- Send2Trash ==1.8.0
- Werkzeug ==2.0.2
- aiida-export-migration-tests ==0.9.0
- aio-pika ==6.8.0
- aiormq ==3.3.1
- alabaster ==0.7.12
- alembic ==1.7.5
- aniso8601 ==9.0.1
- 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
- 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
- docutils ==0.16
- entrypoints ==0.3
- 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
- iniconfig ==1.1.1
- ipykernel ==6.5.1
- ipython ==7.31.1
- ipython-genutils ==0.2.0
- ipywidgets ==7.6.5
- itsdangerous ==2.0.1
- jedi ==0.18.1
- 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
- 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
- myst-nb ==0.13.2
- 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 ==1.22.0
- 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
- 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 ==2.9.1
- ptyprocess ==0.7.0
- py ==1.11.0
- py-cpuinfo ==8.0.0
- pycparser ==2.21
- pydata-sphinx-theme ==0.8.0
- pymatgen ==2022.1.9
- 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
- pyzmq ==22.3.0
- qtconsole ==5.2.1
- requests ==2.26.0
- ruamel.yaml ==0.17.17
- scipy ==1.7.3
- scramp ==1.4.1
- seekpath ==1.9.7
- setuptools-scm ==6.3.2
- shortuuid ==1.0.8
- six ==1.16.0
- snowballstemmer ==2.2.0
- soupsieve ==2.3.1
- spglib ==1.16.1
- sphinx ==4.4.0
- sphinx-copybutton ==0.5.0
- sphinx-design ==0.0.13
- sphinx-notfound-page ==0.8
- 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
- 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
- widgetsnbextension ==3.5.2
- wrapt ==1.11.2
- yarl ==1.7.2
- zipp ==3.6.0
- Babel ==2.9.1
- Flask ==2.0.3
- Flask-Cors ==3.0.10
- Flask-RESTful ==0.3.9
- Jinja2 ==3.0.3
- Mako ==1.1.6
- MarkupSafe ==2.0.1
- Pillow ==9.0.0
- PyCifRW ==4.4.3
- PyMySQL ==0.9.3
- PyNaCl ==1.4.0
- PyYAML ==5.4.1
- Pygments ==2.11.2
- Pympler ==0.9
- QtPy ==1.11.2
- SQLAlchemy ==1.4.27
- SQLAlchemy-Utils ==0.37.9
- Send2Trash ==1.8.0
- Werkzeug ==2.0.2
- aiida-export-migration-tests ==0.9.0
- aio-pika ==6.8.0
- aiormq ==3.3.1
- alabaster ==0.7.12
- alembic ==1.7.5
- aniso8601 ==9.0.1
- 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
- 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
- docutils ==0.16
- entrypoints ==0.3
- 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 ==7.31.1
- ipython-genutils ==0.2.0
- ipywidgets ==7.6.5
- itsdangerous ==2.0.1
- jedi ==0.18.1
- 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
- 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
- myst-nb ==0.13.2
- 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
- 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 ==2.9.1
- ptyprocess ==0.7.0
- py ==1.11.0
- py-cpuinfo ==8.0.0
- pycparser ==2.21
- pydata-sphinx-theme ==0.8.0
- pymatgen ==2022.0.16
- 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
- pyzmq ==22.3.0
- qtconsole ==5.2.1
- 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
- setuptools-scm ==6.3.2
- shortuuid ==1.0.8
- six ==1.16.0
- snowballstemmer ==2.2.0
- soupsieve ==2.3.1
- spglib ==1.16.1
- sphinx ==4.4.0
- sphinx-copybutton ==0.5.0
- sphinx-design ==0.0.13
- sphinx-notfound-page ==0.8
- 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
- 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
- widgetsnbextension ==3.5.2
- wrapt ==1.11.2
- yarl ==1.7.2
- zipp ==3.6.0
- Babel ==2.9.1
- Flask ==2.0.3
- Flask-Cors ==3.0.10
- Flask-RESTful ==0.3.9
- Jinja2 ==3.0.3
- Mako ==1.1.6
- MarkupSafe ==2.0.1
- Pillow ==9.0.0
- PyCifRW ==4.4.3
- PyMySQL ==0.9.3
- PyNaCl ==1.4.0
- PyYAML ==5.4.1
- Pygments ==2.11.2
- Pympler ==0.9
- QtPy ==1.11.2
- SQLAlchemy ==1.4.27
- SQLAlchemy-Utils ==0.37.9
- Send2Trash ==1.8.0
- Werkzeug ==2.0.2
- aiida-export-migration-tests ==0.9.0
- aio-pika ==6.8.0
- aiormq ==3.3.1
- alabaster ==0.7.12
- alembic ==1.7.5
- aniso8601 ==9.0.1
- 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
- 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
- docutils ==0.16
- entrypoints ==0.3
- 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
- iniconfig ==1.1.1
- ipykernel ==6.5.1
- ipython ==7.31.1
- ipython-genutils ==0.2.0
- ipywidgets ==7.6.5
- itsdangerous ==2.0.1
- jedi ==0.18.1
- 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
- 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
- myst-nb ==0.13.2
- 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
- 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 ==2.9.1
- ptyprocess ==0.7.0
- py ==1.11.0
- py-cpuinfo ==8.0.0
- pycparser ==2.21
- pydata-sphinx-theme ==0.8.0
- pymatgen ==2022.0.16
- 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
- pyzmq ==22.3.0
- qtconsole ==5.2.1
- 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
- setuptools-scm ==6.3.2
- shortuuid ==1.0.8
- six ==1.16.0
- snowballstemmer ==2.2.0
- soupsieve ==2.3.1
- spglib ==1.16.1
- sphinx ==4.4.0
- sphinx-copybutton ==0.5.0
- sphinx-design ==0.0.13
- sphinx-notfound-page ==0.8
- 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
- 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
- widgetsnbextension ==3.5.2
- wrapt ==1.11.2
- yarl ==1.7.2
- zipp ==3.6.0
.github/workflows/benchmark.yml
actions
- actions/checkout v2 composite
- actions/setup-python v2 composite
- aiidateam/github-action-benchmark v3 composite
- postgres ${{ matrix.postgres }} docker
- rabbitmq ${{ matrix.rabbitmq }} docker
- actions/cache v2 composite
- actions/checkout v2 composite
- docker/build-push-action v2 composite
- docker/setup-buildx-action v1 composite
- docker/setup-qemu-action v1 composite
.github/workflows/ci-code.yml
actions
- actions/checkout v2 composite
- actions/setup-python v2 composite
- codecov/codecov-action v1 composite
- peter-evans/commit-comment v1 composite
- postgres 10 docker
- rabbitmq latest docker
- xenonmiddleware/slurm 17 docker
.github/workflows/ci-style.yml
actions
- actions/checkout v2 composite
- actions/setup-python v2 composite
.github/workflows/docs-build.yml
actions
- actions/checkout v2 composite
- actions/setup-python v2 composite
.github/workflows/nightly.yml
actions
- actions/cache v1 composite
- actions/checkout v2 composite
- actions/setup-python v2 composite
- rtCamp/action-slack-notify v2 composite
- postgres 12 docker
- rabbitmq latest docker
- actions/checkout v2 composite
- actions/setup-python v2 composite
- actions/checkout v2 composite
- docker/build-push-action v2 composite
- docker/login-action v1 composite
- docker/metadata-action v3 composite
- docker/setup-buildx-action v1 composite
- docker/setup-qemu-action v1 composite
.github/workflows/rabbitmq.yml
actions
- actions/checkout v2 composite
- actions/setup-python v2 composite
- postgres 10 docker
- rabbitmq ${{ matrix.rabbitmq }} docker
.github/workflows/release.yml
actions
- actions/checkout v2 composite
- actions/setup-python v2 composite
- postgres 10 docker
- rabbitmq latest docker
- actions/checkout v2 composite
- actions/download-artifact v1 composite
- actions/setup-python v2 composite
- actions/upload-artifact v1 composite
- peter-evans/commit-comment v1 composite
- peter-evans/create-or-update-comment v1 composite
- peter-evans/create-pull-request v3 composite
- s-weigand/setup-conda v1 composite
- postgres 10 docker
- rabbitmq latest docker
- xenonmiddleware/slurm 17 docker
.molecule/default/Dockerfile
docker
- aiidateam/aiida-prerequisites 0.4.0 build
Dockerfile
docker
- aiidateam/aiida-prerequisites 0.6.0 build
pyproject.toml
pypi
- aio-pika ~=6.6
- alembic ~=1.2
- archive-path ~=0.4.1
- circus ~=0.17.1
- click ~=8.1
- click-config-file ~=0.6.0
- click-spinner ~=0.1.8
- disk-objectstore ~=0.6.0
- graphviz ~=0.13
- importlib-metadata ~=4.3
- ipython ~=7.20
- jinja2 ~=3.0
- jsonschema ~=3.0
- kiwipy [rmq]~=0.7.5
- numpy ~=1.19
- pamqp ~=2.3
- paramiko ~=2.7,>=2.7.2
- pgsu ~=0.2.1
- plumpy ~=0.21.0
- psutil ~=5.6
- psycopg2-binary ~=2.8
- pytz ~=2021.1
- pyyaml ~=5.4
- sqlalchemy ~=1.4.22
- tabulate ~=0.8.5
- tqdm ~=4.45
- upf_to_json ~=0.9.2
- werkzeug <2.2
- wrapt ~=1.11