معرفی شرکت ها
AutoSteper-2.1.1
تبلیغات ما
مشتریان به طور فزاینده ای آنلاین هستند. تبلیغات می تواند به آنها کمک کند تا کسب و کار شما را پیدا کنند.
مشاهده بیشتر
تبلیغات ما
مشتریان به طور فزاینده ای آنلاین هستند. تبلیغات می تواند به آنها کمک کند تا کسب و کار شما را پیدا کنند.
مشاهده بیشتر
تبلیغات ما
مشتریان به طور فزاینده ای آنلاین هستند. تبلیغات می تواند به آنها کمک کند تا کسب و کار شما را پیدا کنند.
مشاهده بیشتر
تبلیغات ما
مشتریان به طور فزاینده ای آنلاین هستند. تبلیغات می تواند به آنها کمک کند تا کسب و کار شما را پیدا کنند.
مشاهده بیشتر
تبلیغات ما
مشتریان به طور فزاینده ای آنلاین هستند. تبلیغات می تواند به آنها کمک کند تا کسب و کار شما را پیدا کنند.
مشاهده بیشترتوضیحات
Automated Stepwise Addition Procedure for Extrafullerene.
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | AutoSteper-2.1.1 |
| نام | AutoSteper |
| نسخه کتابخانه | 2.1.1 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | Franklalalala |
| ایمیل نویسنده | franklalalala <1660810667@qq.com> |
| آدرس صفحه اصلی | https://github.com/Franklalalala/AutoSteper |
| آدرس اینترنتی | https://pypi.org/project/AutoSteper/ |
| مجوز | The MIT License (MIT) Copyright (c) 2022 Franklalalala Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. |
# AutoSteper
[](https://badge.fury.io/py/autosteper) [](https://pepy.tech/project/autosteper) [](https://github.com/Franklalalala/AutoSteper/blob/master/LICENSE.txt) [](https://autosteper.readthedocs.io/en/latest/?badge=latest)
Automated Stepwise Addition Procedure for Extrafullerene.
A detailed description could be found in the article: Exploring exohedral functionalization of fullerene with Automation and Neural Network Potential. 
<center>Overview of the Stepwise model.</center>
Demonstration of core functions could be found in `./gym`.
Documentation could be found at https://autosteper.readthedocs.io/.
## Install
## For users
Autosteper has an dependency on multiple python packages, namely, the importlib-metadata, ase, numpy, pandas, networkx, tqdm, matplotlib, seaborn, and dpdispatcher. Installation of all of them along with this project has been integrated into a single command line:
```
pip install autosteper
```
Besides, Autosteper relies on open source project [FullereneDataParser](https://github.com/XJTU-ICP/FullereneDataParser) to convert 3D coordinates to graph6str format and properly visualize isomers, pathways, and SWR pairs. [FullereneDataParser](https://github.com/XJTU-ICP/FullereneDataParser) has not been published on Pypi. According to [Pypi policy](https://setuptools.pypa.io/en/latest/userguide/dependency_management.html#direct-url-dependencies), the unpublished project **could not** be used as a dependency for the published package. Therefore, it needs to be installed separately:
```
pip install git+https://github.com/XJTU-ICP/FullereneDataParser
```
Note: [FullereneDataParser](https://github.com/XJTU-ICP/FullereneDataParser) contains part of C++ code, to properly install, an advanced compiler version is required. Simply load the highest available version of compiler will avoid most of the problems. See below.
Finally, the in-house built C++ project [usenauty](https://github.com/Franklalalala/usenauty) needs to be collected. [usenauty](https://github.com/Franklalalala/usenauty) is a lightweight tool to enumerate non-isomorphic addition patterns with [nauty](https://doi.org/10.1016/j.cpc.2020.107206) algorithm which is created by Brendan D. McKay. The original modification is performed in [usenauty](https://github.com/saltball/usenauty) by XJTU-ICP member Y. B. Han. Here we employ a branch version of it.
Unlike previously mentioned packages, the installation of [usenauty](https://github.com/Franklalalala/usenauty) is different for Linux and Windows. **There are two pre-compiled** releases for two platforms, users are encouraged to [download](https://github.com/Franklalalala/usenauty/releases) the corresponding releases.
For example, linux users could download the gcc-8.4.0 version with command line as below:
```
wget https://github.com/Franklalalala/usenauty/releases/download/linux/cagesearch
```
After downloading, users need to assign execution permissions and load a gcc environment:
```
chmod +x path/to/cagesearch
module load compiler/gcc/8.4.0
```
Note that, any gcc version above 8.4.0 is technically suitable.
If everything goes well, a gentle notation is expected after executing this binary file:
```
path/to/cagesearch
```
<center>The usenauty notation.</center>
The absolute path of this file corresponds to the `gen_core_path` in the generator module, as demonstrated in [test_step.py](https://github.com/Franklalalala/AutoSteper/blob/b1ae14e734b2013628ffca241ab44eba6510f970/tests/test_step/test_step.py#L38).
### Tips for users from Chinese Mainland
A [GitHub Proxy](https://ghproxy.com/) will speed up the installation from github:
```
pip install git+https://ghproxy.com/https://github.com/XJTU-ICP/FullereneDataParser
wget https://ghproxy.com/https://github.com/Franklalalala/usenauty/releases/download/linux/cagesearch
```
## For developers
Any contribution is greatly appreciated. To install from the source code, the AutoSteper package:
```
git clone https://github.com/Franklalalala/AutoSteper
cd AutoSteper
pip install . -e
```
The FullereneDataParser package:
```
git clone https://github.com/XJTU-ICP/FullereneDataParser
cd FullereneDataParser
pip install . -e
```
To compile the usenauty project, please follow instructions in [usenauty](https://github.com/Franklalalala/usenauty).
## Note
Issues are welcomed if you have any questions.
Contributions needs to stay in line with [Conventional Commit messages](https://www.conventionalcommits.org/).
Contact me: 1660810667@qq.com
نیازمندی
| مقدار | نام |
|---|---|
| - | importlib-metadata |
| - | pytest-shutil |
| - | ase |
| - | numpy |
| - | pandas |
| - | networkx |
| - | tqdm |
| >=3.6.0 | matplotlib |
| - | seaborn |
| - | dpdispatcher |
| - | openpyxl |
| - | setuptools |
| - | pytest |
| - | pytest-cov |
زبان مورد نیاز
| مقدار | نام |
|---|---|
| >=3.8 | Python |
نحوه نصب
نصب پکیج whl AutoSteper-2.1.1:
pip install AutoSteper-2.1.1.whl
نصب پکیج tar.gz AutoSteper-2.1.1:
pip install AutoSteper-2.1.1.tar.gz