PyPI 官网下载 | kimpy-1.0.0.tar.gz

# kimpy [](https://travis-ci.org/openkim/kimpy) [](https://github.com/openkim/kimpy/actions) [](https://anaconda.org/conda-forge/kimpy) [](https://pypi.python.org/pypi/kimpy) [](LICENSE.CDDL) kimpy is a Python interface to the [KIM API](https://openkim.org/kim-api). ## Installing kimpy ### Requirements - KIM API 2 package To install `kimpy`, you need [KIM API](https://openkim.org/kim-api). The easiest option for obtaining the KIM API is to install the `kim-api` pre-compiled binary package for your preferred operating system or package manager. See [Obtaining KIM Models](https://openkim.org/doc/usage/obtaining-models) for instructions to install the KIM API and the models from OpenKIM on your system. You can [install](https://openkim.org/doc/usage/obtaining-models#installing_api) the KIM API from source. - Python 3.6 or later You need Python 3.6 or later to run `kimpy`. You can have multiple Python versions (2.x and 3.x) installed on the same system without problems. To install Python 3 for different Linux flavors, macOS and Windows, packages are available at\ [https://www.python.org/getit/](https://www.python.org/getit/) ### Using pip **pip** is the most popular tool for installing Python packages, and the one included with modern versions of Python. `kimpy` can be installed with `pip`: ```sh pip install kimpy ``` **Note:** Depending on your Python installation, you may need to use `pip3` instead of `pip`. ```sh pip3 install kimpy ``` Depending on your configuration, you may have to run `pip` like this: ```sh python3 -m pip install kimpy ``` ### Using pip (GIT Support) `pip` currently supports cloning over `git` ```sh pip install git+https://github.com/openkim/kimpy.git ``` For more information and examples, see the [pip install](https://pip.pypa.io/en/stable/reference/pip_install/#id18) reference. ### Using conda **conda** is the package management tool for Anaconda Python installations. Installing `kimpy` from the `conda-forge` channel can be achieved by adding `conda-forge` to your channels with: ```sh conda config --add channels conda-forge ``` Once the `conda-forge` channel has been enabled, `kimpy` can be installed with: ```sh conda install kimpy ``` It is possible to list all of the versions of `kimpy` available on your platform with: ```sh conda search kimpy --channel conda-forge ``` ## Example For an example of using `kimpy`, take a look at `kimpy/tests/test_model.py`. ## Help kimpy is designed to closely mimic the C++ KIM API with only a few changes of names. In case one wants to know the names and arguments of a class or function, Use `help(object)` to get help for any objects in the package. For exampe: 1. To list all the modules in the package, do ```sh $ python >>> import kimpy >>> help(kimpy) ``` and then you can find all the available modules under `PACKAGE CONTENTS` as ```sh PACKAGE CONTENTS charge_unit compute_argument_name ... time_unit ``` 2. To inspect the `compute_argument_name` module, do ```sh $ python >>> import kimpy >>> help(kimpy.compute_argument_name) ``` All the functions are listed under `FUNCTIONS`. For example, ```sh get_compute_argument_name(...) FUNCTIONS get_compute_argument_name(...) get_compute_argument_name(index: int) -> tuple Return(ComputeArgumentName, error) ``` shows that the function `get_compute_argument_name` takes an integer `index` as input, and returns a tuple of two outputs: `ComputeArgumentName` and `error`. You can refer to `KIM API` docs for the meaning of the input and outputs. All the attributes of the module are listed under `DATA`. For example, ```sh DATA coordinates = coordinates numberOfParticles = numberOfParticles ... particleSpeciesCodes = particleSpeciesCodes ``` ## Copyright Copyright (c) 2017-2020, Regents of the University of Minnesota.\ All Rights Reserved ## Contributing Contributors:\       Mingjian Wen\       Yaser Afshar ## Contact       Mingjian Wen (wenxx151@umn.edu)