Metadata-Version: 2.1
Name: nlesc-flamingo
Version: 0.3.0
Summary: Compute and filter molecular properties
Home-page: https://github.com/https://github.com/nlesc-nano/flamingo
Author: Felipe Zapata
Author-email: f.zapata@esciencecenter.nl
License: Apache Software License 2.0
Description: .. image:: https://github.com/nlesc-nano/flamingo/workflows/build%20with%20conda/badge.svg
           :target: https://github.com/nlesc-nano/flamingo/actions
        .. image:: https://readthedocs.org/projects/flamingo-molecular-properties-calculator/badge/?version=latest
           :target: https://flamingo-molecular-properties-calculator.readthedocs.io/en/latest/?badge=latest
        .. image:: https://codecov.io/gh/nlesc-nano/flamingo/branch/master/graph/badge.svg?token=N6CU1B82X0
           :target: https://codecov.io/gh/nlesc-nano/flamingo
        .. image:: https://zenodo.org/badge/300545275.svg
           :target: https://zenodo.org/badge/latestdoi/300545275
        
        ########
        flamingo
        ########
        
        Compute and filter molecular properties. See `documentation <https://flamingo-molecular-properties-calculator.readthedocs.io/en/latest/>`_.
        
        Installation
        ============
        
        - Download miniconda for python3: miniconda_.
        
        - Install according to: installConda_.
        
        - Create a new virtual environment using the following commands:
        
          - ``conda create -n flamingo``
        
        - Activate the new virtual environment
        
          - ``conda activate flamingo``
        
        To exit the virtual environment type  ``conda deactivate``.
        
        
        .. _dependecies:
        
        Dependencies installation
        -------------------------
        
        - Type in your terminal:
        
          ``conda activate flamingo``
        
        Using the conda environment the following packages should be installed:
        
        
        - install RDKit_ and H5PY_:
        
          - `conda install -y -q -c conda-forge  h5py rdkit`
        
        .. _installation:
        
        Package installation
        --------------------
        Finally install the package:
        
        - Install **flamingo** using pip:
          - ``pip install nlesc-flamingo``
        
        Now you are ready to use *flamingo*.
        
        
        Contributing
        ************
        
        If you want to contribute to the development of flamingo,
        have a look at the `contribution guidelines <CONTRIBUTING.rst>`_.
        
        License
        *******
        
        Copyright (c) 2020-2021, Netherlands eScience Center
        
        Licensed under the Apache License, Version 2.0 (the "License");
        you may not use this file except in compliance with the License.
        You may obtain a copy of the License at
        
        http://www.apache.org/licenses/LICENSE-2.0
        
        Unless required by applicable law or agreed to in writing, software
        distributed under the License is distributed on an "AS IS" BASIS,
        WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
        See the License for the specific language governing permissions and
        limitations under the License.
        
        
        
        Credits
        *******
        
        This package was created with `Cookiecutter <https://github.com/audreyr/cookiecutter>`_ and the `NLeSC/python-template <https://github.com/NLeSC/python-template>`_.
        
        .. _installConda: https://conda.io/projects/conda/en/latest/user-guide/install/index.html
        .. _RDKit: https://www.rdkit.org
        .. _H5PY: https://www.h5py.org/
        .. _miniconda: https://docs.conda.io/en/latest/miniconda.html
        
        
        
Keywords: flamingo
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Typing :: Typed
Requires-Python: >=3.7
Description-Content-Type: text/x-rst
Provides-Extra: test
Provides-Extra: doc
