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# Byte-compiled / optimized / DLL files | ||
__pycache__/ | ||
*.py[cod] | ||
*$py.class | ||
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# C extensions | ||
*.so | ||
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# Distribution / packaging | ||
.Python | ||
build/ | ||
develop-eggs/ | ||
dist/ | ||
downloads/ | ||
eggs/ | ||
.eggs/ | ||
lib/ | ||
lib64/ | ||
parts/ | ||
sdist/ | ||
var/ | ||
wheels/ | ||
*.egg-info/ | ||
.installed.cfg | ||
*.egg | ||
MANIFEST | ||
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# PyInstaller | ||
# Usually these files are written by a python script from a template | ||
# before PyInstaller builds the exe, so as to inject date/other infos into it. | ||
*.manifest | ||
*.spec | ||
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# Installer logs | ||
pip-log.txt | ||
pip-delete-this-directory.txt | ||
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# Unit test / coverage reports | ||
htmlcov/ | ||
.tox/ | ||
.coverage | ||
.coverage.* | ||
.cache | ||
nosetests.xml | ||
coverage.xml | ||
*.cover | ||
.hypothesis/ | ||
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# Translations | ||
*.mo | ||
*.pot | ||
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# Django stuff: | ||
*.log | ||
local_settings.py | ||
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# Flask stuff: | ||
instance/ | ||
.webassets-cache | ||
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# Scrapy stuff: | ||
.scrapy | ||
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# Sphinx documentation | ||
docs/_build/ | ||
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# PyBuilder | ||
target/ | ||
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# Jupyter Notebook | ||
.ipynb_checkpoints | ||
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# pyenv | ||
.python-version | ||
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# celery beat schedule file | ||
celerybeat-schedule | ||
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# SageMath parsed files | ||
*.sage.py | ||
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# Environments | ||
.env | ||
.venv | ||
env/ | ||
venv/ | ||
ENV/ | ||
env.bak/ | ||
venv.bak/ | ||
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# Spyder project settings | ||
.spyderproject | ||
.spyproject | ||
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# Rope project settings | ||
.ropeproject | ||
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# mkdocs documentation | ||
/site | ||
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# mypy | ||
.mypy_cache/ | ||
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# custom | ||
# *.csv | ||
tags | ||
.idea/ | ||
.vscode/ |
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# Enable the message, report, category or checker with the given id(s). You can | ||
# either give multiple identifier separated by comma (,) or put this option | ||
# multiple time. | ||
#enable= | ||
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# Disable the message, report, category or checker with the given id(s). You | ||
# can either give multiple identifier separated by comma (,) or put this option | ||
# multiple time (only on the command line, not in the configuration file where | ||
# it should appear only once). | ||
#disable= | ||
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[DESIGN] | ||
# custom | ||
max-attributes=15 |
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# we don't use travis python virtualenv | ||
language: python | ||
virtualenv: | ||
system_site_packages: true | ||
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dist: trusty # use ubuntu 14.04lts | ||
sudo: false # runs each build in a container on a shared host via Docker | ||
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# shallow clone | ||
git: | ||
depth: 3 | ||
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before_script: | ||
- sleep 1 | ||
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after_script: conda remove --name xenonpy --all | ||
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# install miniconda | ||
install: source travis_install.sh | ||
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script: | ||
- python -m unittest discover | ||
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env: | ||
- PYTHON_VERSION="3.5" | ||
- PYTHON_VERSION="3.6" |
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Copyright (c) 2017 TsumiNa. All rights reserved. | ||
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Redistribution and use in source and binary forms, with or without | ||
modification, are permitted provided that the following conditions are | ||
met: | ||
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* Redistributions of source code must retain the above copyright | ||
notice, this list of conditions and the following disclaimer. | ||
* Redistributions in binary form must reproduce the above | ||
copyright notice, this list of conditions and the following disclaimer | ||
in the documentation and/or other materials provided with the | ||
distribution. | ||
* Neither the name of Google Inc. nor the names of its | ||
contributors may be used to endorse or promote products derived from | ||
this software without specific prior written permission. | ||
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THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS | ||
"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT | ||
LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR | ||
A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT | ||
OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, | ||
SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT | ||
LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, | ||
DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY | ||
THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT | ||
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE | ||
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. |
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<!--- | ||
Copyright 2017 TsumiNa. All rights reserved. | ||
Use of this source code is governed by a BSD-style | ||
license that can be found in the LICENSE file. | ||
--> | ||
# What is XenonPy project | ||
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[![Join the chat at https://gitter.im/yoshida-lab/XenonPy](https://badges.gitter.im/yoshida-lab/XenonPy.svg)](https://gitter.im/yoshida-lab/XenonPy?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge) | ||
[![Build Status](https://travis-ci.org/yoshida-lab/XenonPy.svg?branch=master)](https://travis-ci.org/yoshida-lab/XenonPy) | ||
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**XenonPy** is a Python library focus on the material informatics which be designed for material explore based on machine learning. | ||
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The main purpose of this project is to build a complex system to calculate various chem/phys descriptors for machine learning then extend them to explore material space. | ||
To reach this target, system also provide model training routines and try to re-use pre-trained model by various deep learning methods such as **transfer learning**. | ||
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This project has just started now under hard-working. The final goal of this project is to build a all-in-one virtual material development environment include: | ||
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* **Dataset and Pre-trained models out-of-box** | ||
* **Various descriptor calculation methods** | ||
* **Model training and re-use** | ||
* **Combined with deep learning methods seamless** | ||
* **Visualization tools for analysis and publish ready** | ||
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See our documents for details: http://xenonpy.readthedocs.io | ||
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## Contribution guidelines | ||
* Discussion with others | ||
* Docstring use [Numpy style](https://github.com/numpy/numpy/blob/master/doc/HOWTO_DOCUMENT.rst.txt) | ||
* Check codes with Pylint | ||
* Writing tests if possible | ||
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## Contract | ||
* With [issues](https://github.com/yoshida-lab/XenonPy/issues). | ||
* With [Gitter](https://gitter.im/yoshida-lab/XenonPy). | ||
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## Copyright and license | ||
Code and documentation © 2017 TsumiNa. | ||
Released under the BSD-3 license. |
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# Minimal makefile for Sphinx documentation | ||
# | ||
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# You can set these variables from the command line. | ||
SPHINXOPTS = | ||
SPHINXBUILD = sphinx-build | ||
SPHINXPROJ = XenonPy | ||
SOURCEDIR = source | ||
BUILDDIR = build | ||
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# Put it first so that "make" without argument is like "make help". | ||
help: | ||
@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) | ||
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.PHONY: help Makefile | ||
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# Catch-all target: route all unknown targets to Sphinx using the new | ||
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). | ||
%: Makefile | ||
@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) |
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@ECHO OFF | ||
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pushd %~dp0 | ||
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REM Command file for Sphinx documentation | ||
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if "%SPHINXBUILD%" == "" ( | ||
set SPHINXBUILD=sphinx-build | ||
) | ||
set SOURCEDIR=source | ||
set BUILDDIR=build | ||
set SPHINXPROJ=XenonPy | ||
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if "%1" == "" goto help | ||
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%SPHINXBUILD% >NUL 2>NUL | ||
if errorlevel 9009 ( | ||
echo. | ||
echo.The 'sphinx-build' command was not found. Make sure you have Sphinx | ||
echo.installed, then set the SPHINXBUILD environment variable to point | ||
echo.to the full path of the 'sphinx-build' executable. Alternatively you | ||
echo.may add the Sphinx directory to PATH. | ||
echo. | ||
echo.If you don't have Sphinx installed, grab it from | ||
echo.http://sphinx-doc.org/ | ||
exit /b 1 | ||
) | ||
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%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% | ||
goto end | ||
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:help | ||
%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% | ||
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:end | ||
popd |
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