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electrolytes-0.2.0


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توضیحات

Electrolyte database manager
ویژگی مقدار
سیستم عامل -
نام فایل electrolytes-0.2.0
نام electrolytes
نسخه کتابخانه 0.2.0
نگهدارنده []
ایمیل نگهدارنده []
نویسنده Gabriel S. Gerlero
ایمیل نویسنده ggerlero@cimec.unl.edu.ar
آدرس صفحه اصلی https://github.com/microfluidica/electrolytes
آدرس اینترنتی https://pypi.org/project/electrolytes/
مجوز -
# electrolytes [![CI](https://github.com/microfluidica/electrolytes/actions/workflows/ci.yml/badge.svg)](https://github.com/microfluidica/electrolytes/actions/workflows/ci.yml) [![Codecov](https://codecov.io/gh/microfluidica/electrolytes/branch/main/graph/badge.svg)](https://codecov.io/gh/microfluidica/electrolytes) [![Checked with mypy](http://www.mypy-lang.org/static/mypy_badge.svg)](http://mypy-lang.org/) [![PyPI](https://img.shields.io/pypi/v/electrolytes)](https://pypi.org/project/electrolytes/) **electrolytes** provides command-line and programatic access to a database of electrolytes and their properties. It includes 518 components by default (see [credits](#data-credits)). The package covers basic management of the database, including support for storing user-defined electrolytes. Developed for use with the [`electroMicroTransport`](https://gitlab.com/santiagomarquezd/electroMicroTransport) toolbox for simulation of electromigrative separations. # Installation Install with [pip](https://pip.pypa.io/en/stable/): ```bash $ python3 -m pip install electrolytes ``` **electrolytes** requires Python 3.6 or later, and a relatively recent version of pip (pip may be upgraded with ```python3 -m pip install --upgrade pip```). # Command-line usage Invoke the `electrolytes` command-line application to search the database, find the details of a particular component, or to add/remove user-defined components. In your terminal, run: ```bash $ electrolytes ``` or, alternatively: ```bash $ python3 -m electrolytes ``` Add the `--help` flag to learn what options are available. # Python API The Python API is provided for `electroMicroTransport` case setup scripts. ```python from electrolytes import database, Properties ``` You can look up components in the `database` as you would with `dict` (with component names as keys), and also add user-defined components with the `add` method (as if `database` were a set). Components are instances of the `Constituent` class. Extra methods are also defined for `database`: ```python def user_defined(self) -> Iterable[str]: ... def is_user_defined(self, name: str) -> bool: ... ``` `Constituent` names are case insensitive and will be automatically converted to all uppercase. Any instances added to (or removed from) the `database` will be saved for the current operating system user. Default components cannot be changed or removed (expect a `ValueError` if you try). The public stubs of the `Constituent` class are: ```python class Constituent: def __init__(self, *, name: str, u_neg: Sequence[float], # [-neg_count, -neg_count+1, -neg_count+2, ..., -1] u_pos: Sequence[float], # [+1, +2, +3, ..., +pos_count] pkas_neg: Sequence[float], # [-neg_count, -neg_count+1, -neg_count+2, ..., -1] pkas_pos: Sequence[float], # [+1, +2, +3, ..., +pos_count] neg_count: int = None, pos_count: int = None): ... # Interface for electroMicroTransport def mobilities(self) -> Sequence[float]: ... # [+n, ..., +3, +2, +1, -1, -2, -3, ..., -n] (with n >= 3), SI units def pkas(self) -> Sequence[float]: ... # [+n, ..., +3, +2, +1, -1, -2, -3, ..., -n] (with n >= 3) def diffusivity(self) -> float: ... # SI units ``` # Data credits Electrolyte data taken from the Simul 6 [1] application ([homepage](https://simul6.app), [GitHub](https://github.com/hobrasoft/simul6)). The dataset of different electrolytes was originally compiled by Prof. Hirokawa [2]. [1]: GAŠ, Bohuslav; BRAVENEC, Petr. Simul 6: A fast dynamic simulator of electromigration. Electrophoresis, 2021. DOI: [10.1002/elps.202100048](https://doi.org/10.1002/elps.202100048) [2]: HIROKAWA, Takeshi, et al. Table of isotachophoretic indices: I. Simulated qualitative and quantitative indices of 287 anionic substances in the range ph 3–10. Journal of Chromatography A, 1983, vol. 271, no 2, p. D1-D106. DOI: [10.1016/S0021-9673(00)80225-3](https://doi.org/10.1016/S0021-9673(00)80225-3)


نیازمندی

مقدار نام
<0.8,>=0.4.2 typer
<2,>=1.8.2 pydantic
<8,>=6.2.4 pytest
- pytest-cov
- mypy
- check-manifest
<8,>=6.2.4 pytest
- pytest-cov


زبان مورد نیاز

مقدار نام
>=3.6 Python


نحوه نصب


نصب پکیج whl electrolytes-0.2.0:

    pip install electrolytes-0.2.0.whl


نصب پکیج tar.gz electrolytes-0.2.0:

    pip install electrolytes-0.2.0.tar.gz