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aiida-core-2.2.2
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مشاهده بیشترتوضیحات
AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | aiida-core-2.2.2 |
| نام | aiida-core |
| نسخه کتابخانه | 2.2.2 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | - |
| ایمیل نویسنده | The AiiDA team <developers@aiida.net> |
| آدرس صفحه اصلی | - |
| آدرس اینترنتی | https://pypi.org/project/aiida-core/ |
| مجوز | - |
# <img src="http://www.aiida.net/wp-content/uploads/2020/06/logo_aiida.png" alt="AiiDA" width="200"/>
AiiDA (www.aiida.net) is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.
| | |
|-----|----------------------------------------------------------------------------|
|Latest release| [](https://badge.fury.io/py/aiida-core) [](https://anaconda.org/conda-forge/aiida-core) [](https://pypi.python.org/pypi/aiida-core/) |
|Getting help| [](http://aiida-core.readthedocs.io/) [](https://groups.google.com/forum/#!forum/aiidausers)
|Build status| [](https://github.com/aiidateam/aiida-core/actions) [](https://codecov.io/gh/aiidateam/aiida-core) |
|Activity| [](https://pypistats.org/packages/aiida-core) [](https://github.com/aiidateam/aiida-core/pulse)
|Community| [](https://numfocus.org/sponsored-projects/affiliated-projects) [](https://twitter.com/aiidateam)
## Features
- **Workflows:** Write complex, auto-documenting workflows in
python, linked to arbitrary executables on local and remote
computers. The event-based workflow engine supports tens of
thousands of processes per hour with full checkpointing.
- **Data provenance:** Automatically track inputs, outputs & metadata
of all calculations in a provenance graph for full
reproducibility. Perform fast queries on graphs containing
millions of nodes.
- **HPC interface:** Move your calculations to a different computer
by changing one line of code. AiiDA is compatible with schedulers
like [SLURM](https://slurm.schedmd.com), [PBS
Pro](https://www.pbspro.org/),
[torque](http://www.adaptivecomputing.com/products/torque/),
[SGE](http://gridscheduler.sourceforge.net/) or
[LSF](https://www.ibm.com/support/knowledgecenter/SSETD4/product_welcome_platform_lsf.html)
out of the box.
- **Plugin interface:** Extend AiiDA with [plugins](https://aiidateam.github.io/aiida-registry/) for new simulation codes (input generation & parsing), data types, schedulers, transport modes and more.
- **Open Science:** Export subsets of your provenance graph and share them with peers or make them available online for everyone
on the [Materials Cloud](https://www.materialscloud.org).
- **Open source:** AiiDA is released under the [MIT open source license](LICENSE.txt)
## Installation
Please see AiiDA's [documentation](https://aiida-core.readthedocs.io/en/latest/).
## How to contribute [](http://makeapullrequest.com) [](https://github.com/aiidateam/aiida-core/issues?q=is%3Aissue+is%3Aopen+label%3A%22good+first+issue%22)
The AiiDA team appreciates help from a wide range of different backgrounds.
Small improvements of the documentation or minor bug fixes are always welcome.
Please see the [Contributor wiki](https://github.com/aiidateam/aiida-core/wiki) on how to get started.
## Frequently Asked Questions
If you are experiencing problems with your AiiDA installation, please refer to the [FAQ page of the documentation](https://aiida-core.readthedocs.io/en/latest/howto/faq.html).
## How to cite
If you use AiiDA in your research, please consider citing the following publications:
* **AiiDA >= 1.0**: S. P. Huber *et al.*, *AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance*, Scientific Data **7**, 300 (2020); DOI: [10.1038/s41597-020-00638-4](https://doi.org/10.1038/s41597-020-00638-4)
* **AiiDA >= 1.0**: M. Uhrin *et al.*, *Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows*, Computational Materials Science **187**, 110086 (2021); DOI: [10.1016/j.commatsci.2020.110086](https://doi.org/10.1016/j.commatsci.2020.110086)
* **AiiDA < 1.0**: Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari,and Boris Kozinsky, *AiiDA: automated interactive infrastructure and database for computational science*, Computational Materials Science **111**, 218-230 (2016); DOI: [10.1016/j.commatsci.2015.09.013](https://doi.org/10.1016/j.commatsci.2015.09.013)
## License
AiiDA is distributed under the MIT open source license (see [`LICENSE.txt`](LICENSE.txt)).
For a list of other open source components included in AiiDA, see [`open_source_licenses.txt`](open_source_licenses.txt).
## Acknowledgements
AiiDA is a [NumFOCUS Affiliated Project](https://www.numfocus.org) and supported by the [MARVEL National Centre of Competence in Research](http://www.marvel-nccr.ch), the [MaX European Centre of Excellence](http://www.max-centre.eu) and by a number of other supporting projects, partners and institutions, whose complete list is available on the [AiiDA website acknowledgements page](http://www.aiida.net/acknowledgements/).
نیازمندی
| مقدار | نام |
|---|---|
| - | alembic~=1.2 |
| - | archive-path~=0.4.2 |
| - | aio-pika~=6.6 |
| - | circus~=0.18.0 |
| - | click-config-file~=0.6.0 |
| - | click-spinner~=0.1.8 |
| - | click~=8.1 |
| - | disk-objectstore~=0.6.0 |
| - | graphviz~=0.13 |
| - | ipython~=7.20 |
| - | jinja2~=3.0 |
| - | jsonschema~=3.0 |
| - | kiwipy[rmq]~=0.7.7 |
| - | importlib-metadata~=4.3 |
| - | importlib-resources~=5.0;python_version<'3.9' |
| - | numpy~=1.19 |
| - | paramiko~=2.7,>=2.7.2 |
| - | plumpy~=0.21.3 |
| - | pgsu~=0.2.1 |
| - | psutil~=5.6 |
| - | psycopg2-binary~=2.8 |
| - | pytz~=2021.1 |
| - | pyyaml~=6.0 |
| - | requests~=2.0 |
| - | sqlalchemy~=1.4.22 |
| - | tabulate~=0.8.5 |
| - | tqdm~=4.45 |
| - | upf_to_json~=0.9.2 |
| - | werkzeug<2.2 |
| - | wrapt~=1.11 |
| - | PyCifRW~=4.4 |
| - | ase~=3.18 |
| - | matplotlib~=3.3,>=3.3.4 |
| - | pymatgen>=2022.1.20 |
| - | pymysql~=0.9.3 |
| - | seekpath~=1.9,>=1.9.3 |
| - | spglib>=1.14,<3.0 |
| - | bpython~=0.18.0 |
| - | pydata-sphinx-theme~=0.8.0 |
| - | sphinx~=4.1 |
| - | sphinxcontrib-details-directive~=0.1.0 |
| - | sphinx-copybutton~=0.5.0 |
| - | sphinx-design~=0.0.13 |
| - | sphinx-notfound-page~=0.5 |
| - | sphinxext-rediraffe~=0.2.4 |
| - | sphinx-sqlalchemy~=0.1.1 |
| - | sphinx-intl[transifex]~=2.0.1 |
| - | myst-nb~=0.17.0 |
| - | jupyter-client~=6.1,<6.1.13 |
| - | jupyter~=1.0 |
| - | notebook~=6.1,>=6.1.5 |
| - | mypy==0.991 |
| - | packaging==20.3 |
| - | pre-commit~=2.2 |
| - | pylint~=2.11.1 |
| - | pylint-aiida~=0.1.1 |
| - | sqlalchemy[mypy]~=1.4.29 |
| - | tomli |
| - | types-PyYAML |
| - | flask-cors~=3.0 |
| - | flask-restful~=0.3.7 |
| - | flask~=2.0 |
| - | pyparsing~=2.4 |
| - | python-memcached~=1.59 |
| - | seekpath~=1.9,>=1.9.3 |
| - | gssapi~=1.6 |
| - | pyasn1~=0.4.8 |
| - | aiida-export-migration-tests==0.9.0 |
| - | pg8000~=1.13 |
| - | pgtest~=1.3,>=1.3.1 |
| - | pytest~=7.0 |
| - | pytest-asyncio~=0.12,<0.17 |
| - | pytest-timeout~=1.3 |
| - | pytest-cov~=2.7,<2.11 |
| - | pytest-rerunfailures~=9.1,>=9.1.1 |
| - | pytest-benchmark~=4.0 |
| - | pytest-regressions~=2.2 |
| - | pympler~=0.9 |
| - | coverage~=6.0 |
| - | sqlalchemy-utils~=0.37.2 |
| - | sphinx~=4.0 |
| - | docutils==0.16 |
زبان مورد نیاز
| مقدار | نام |
|---|---|
| >=3.8 | Python |
نحوه نصب
نصب پکیج whl aiida-core-2.2.2:
pip install aiida-core-2.2.2.whl
نصب پکیج tar.gz aiida-core-2.2.2:
pip install aiida-core-2.2.2.tar.gz