diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..f4e6946f553a3c9eccf1f651929a2bd7fa096a41 --- /dev/null +++ b/.gitignore @@ -0,0 +1,106 @@ +.idea + +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +# C extensions +*.so + +# Distribution / packaging +.Python +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# 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 + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +.hypothesis/ +.pytest_cache/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py +db.sqlite3 + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# pyenv +.python-version + +# celery beat schedule file +celerybeat-schedule + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ diff --git a/metainfo.json b/metainfo.json new file mode 100644 index 0000000000000000000000000000000000000000..a2a273c7f1bee039f0e7dba849c1dc1bf5dd0562 --- /dev/null +++ b/metainfo.json @@ -0,0 +1,41 @@ +{ + "authors": [ + "Cs\u00e1nyi, G\u00e1bor", + "Kermode, James R." + ], + "email": "gc121@cam.ac.uk", + "title": "Learning atomic charges", + "description": "In this tutorial, we will use Gaussian process regression, GPR (or equivalently, Kernel Ridge Regression, KRR) to train and predict charges of atoms in small organic molecules.", + "url": "https://gitlab.mpcdf.mpg.de/nomad-lab/analytics-soap-atomic-charges", + "link": "/jupyterhub/hub/user-redirect/notebooks/tutorials/soap-atomic-charges/soap-atomic-charges.ipynb", + "created": "", + "updated": "2017-09-29", + "flags": { + "featured": true, + "isPublic": true, + "top_of_list": false + }, + "labels": { + "application_keyword": [ + "GDB molecular database" + ], + "application_section": [ + "Organic molecules" + ], + "application_system": [ + "GDB7" + ], + "category": [ + "Tutorial" + ], + "data_analytics_method": [ + "Gaussian-Process Regression", + "GPR", + "Kernel Ridge Regression", + "KRR" + ], + "platform": [ + "jupyter" + ] + } +} \ No newline at end of file diff --git a/scripts/__init__.py b/scripts/__init__.py index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..75e3515fec884e438cbcec192fced3c463bade97 100644 --- a/scripts/__init__.py +++ b/scripts/__init__.py @@ -0,0 +1,3 @@ +from .Visualise import ViewStructure + +__all__ = [ViewStructure] diff --git a/setup.py b/setup.py new file mode 100644 index 0000000000000000000000000000000000000000..03a7d793d0b7a9dca776b87719cd7a61e0290721 --- /dev/null +++ b/setup.py @@ -0,0 +1,20 @@ +import json +from setuptools import setup, find_packages + +# https://docs.python.org/3.7/distutils/setupscript.html +# https://docs.python.org/3.7/distutils/apiref.html#distutils.core.setup + +with open('metainfo.json') as file: + metainfo = json.load(file) + +setup( + name='soap_atomic_charges', + version='0.9', + author=', '.join(metainfo['authors']), + author_email=metainfo['email'], + url=metainfo['url'], + description=metainfo['title'], + long_description=metainfo['description'], + packages=find_packages(), + install_requires=['quippy', 'numpy', 'scipy', 'matplotlib'], +)