Compute and filter molecular properties
Project description
flamingo
Compute and filter molecular properties. See documentation.
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.
Dependencies installation
Type in your terminal:
conda activate flamingo
Using the conda environment the following packages should be installed:
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.
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 and the NLeSC/python-template.
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