nlesc-flamingo

Computation and filtering of molecular properties

Science Score: 64.0%

This score indicates how likely this project is to be science-related based on various indicators:

✓
CITATION.cff file
Found CITATION.cff file
✓
codemeta.json file
Found codemeta.json file
✓
.zenodo.json file
Found .zenodo.json file
○
DOI references
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Academic publication links
Links to: zenodo.org
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1 of 5 committers (20.0%) from academic institutions
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Scientific vocabulary similarity
Low similarity (12.8%) to scientific vocabulary

Keywords

insilico molecular-simulation nanomaterials quantum-chemistry

Keywords from Contributors

web-service workflow-automation mesh molecular-mechanics chemistry interactive quantum-mechanics hacking forcefield forcefield-parameterization

Last synced: 6 months ago · JSON representation ·

Repository

Computation and filtering of molecular properties

Basic Info

Host: GitHub
Owner: nlesc-nano
License: apache-2.0
Language: Python
Default Branch: main
Homepage:
Size: 15.2 MB

Statistics

Stars: 1
Watchers: 1
Forks: 1
Open Issues: 3
Releases: 4

Topics

insilico molecular-simulation nanomaterials quantum-chemistry

Created over 5 years ago · Last pushed about 2 years ago

Metadata Files

Readme Changelog Contributing License Code of conduct Citation

README.rst

.. 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
.. image:: https://badge.fury.io/py/nlesc-flamingo.svg
   :target: https://badge.fury.io/py/nlesc-flamingo

########
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``.


.. _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 `_.

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 `_.

.. _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

Owner

Name: Nanomaterial simulation packages
Login: nlesc-nano
Kind: organization

Repositories: 15
Profile: https://github.com/nlesc-nano

Citation (CITATION.cff)

# YAML 1.2
---
cff-version: 1.2.0
title: "flamingo"
authors:
  -
    family-names: Zapata
    given-names: Felipe
    orcid: "https://orcid.org/0000-0001-8286-677X"
date-released: 2020-10-03
keywords:
  - "quantum-chemistry"
  - "materials-science"
version: "0.2.0"
message: "If you use this software, please cite it using these metadata."
license: Apache-2.0

GitHub Events

Total

Last Year

Committers

Last synced: 9 months ago

All Time

Total Commits: 160
Total Committers: 5
Avg Commits per committer: 32.0
Development Distribution Score (DDS): 0.225

Past Year

Commits: 0
Committers: 0
Avg Commits per committer: 0.0
Development Distribution Score (DDS): 0.0

Top Committers

Name	Email	Commits
felipez	t**l@g**m	124
Bas van Beek	b**k@v**l	17
Bas van Beek	b**k@h**m	14
Abel Soares Siqueira	a**a@g**m	3
dependabot[bot]	4****]	2

Committer Domains (Top 20 + Academic)

vu.nl: 1

Issues and Pull Requests

Last synced: 7 months ago

All Time

Total issues: 18
Total pull requests: 55
Average time to close issues: 24 days
Average time to close pull requests: 9 days
Total issue authors: 2
Total pull request authors: 4
Average comments per issue: 1.44
Average comments per pull request: 1.04
Merged pull requests: 51
Bot issues: 0
Bot pull requests: 5

Past Year

Issues: 0
Pull requests: 0
Average time to close issues: N/A
Average time to close pull requests: N/A
Issue authors: 0
Pull request authors: 0
Average comments per issue: 0
Average comments per pull request: 0
Merged pull requests: 0
Bot issues: 0
Bot pull requests: 0

View more stats

Top Authors

Issue Authors

felipeZ (17)
BvB93 (1)

Pull Request Authors

felipeZ (40)
BvB93 (9)
dependabot[bot] (6)
abelsiqueira (1)

Top Labels

Issue Labels

bug (5) enhancement (4) question (1)

Pull Request Labels

dependencies (6) Maintenance (2) Tests (2) enhancement (1) bug (1)

Packages

Total packages: 1
Total downloads:
- pypi 17 last-month

Total dependent packages: 0
Total dependent repositories: 1
Total versions: 1
Total maintainers: 2

pypi.org: nlesc-flamingo

Compute and filter molecular properties

Homepage: https://github.com/https://github.com/nlesc-nano/flamingo
Documentation: https://nlesc-flamingo.readthedocs.io/
License: Apache Software License 2.0
Latest release: 0.3.0
published over 4 years ago

Versions: 1
Dependent Packages: 0
Dependent Repositories: 1
Downloads: 17 Last month

Rankings

Dependent packages count: 10.1%

Dependent repos count: 21.6%

Forks count: 22.6%

Stargazers count: 31.9%

Average: 32.7%

Downloads: 77.3%

Maintainers (2)

BvB93 nlesc

Last synced: 7 months ago

Dependencies

setup.py pypi

data-CAT >=0.7.0
h5py *
more_itertools *
nano-CAT >=0.7.0
nlesc-CAT >=0.10.0
numpy *
pandas *
plams >=1.5.1
pyyaml >=5.1.1
schema *
typing_extensions *

.github/workflows/cffconvert.yml actions

actions/checkout v4 composite
citation-file-format/cffconvert-github-action 2.0.0 composite

.github/workflows/pypi.yaml actions

AButler/upload-release-assets v2.0.2 composite
actions/checkout v4 composite
actions/setup-python v4 composite
actions/upload-artifact v3 composite
pypa/gh-action-pypi-publish release/v1 composite

.github/workflows/pythonpackage.yml actions

actions/checkout v4 composite
actions/setup-python v4 composite
codecov/codecov-action v3 composite

pyproject.toml pypi