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https://github.com/arm61/falass

Neutron and X-ray Reflectometry from Computer Simulation

https://github.com/arm61/falass

Science Score: 33.0%

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

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
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    .zenodo.json file
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    DOI references
  • ✓
    Academic publication links
    Links to: zenodo.org
  • ✓
    Committers with academic emails
    1 of 2 committers (50.0%) from academic institutions
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    Institutional organization owner
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    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (9.3%) to scientific vocabulary

Keywords

molecular-dynamics molecular-dynamics-simulation neutron reflectivity reflectometry simulation x-ray
Last synced: 5 months ago · JSON representation

Repository

Neutron and X-ray Reflectometry from Computer Simulation

Basic Info
Statistics
  • Stars: 2
  • Watchers: 2
  • Forks: 1
  • Open Issues: 0
  • Releases: 5
Topics
molecular-dynamics molecular-dynamics-simulation neutron reflectivity reflectometry simulation x-ray
Created about 8 years ago · Last pushed over 7 years ago
Metadata Files
Readme License

README.md

falass

falass is a pure python library for the calculation of neutron and X-ray reflectometry data from molecular simulation. Currently we support pdb trajectories. It is also necessary to know the scattering length of the atoms or beads in your system. For all the elements these can be found freely online. falass will slice your simulation cell into a series of layers and calculate the reflectometry from the Abele matrix formalism. An example Jupyter notebook and dataset is available in the 'example' directory which shows a typical usage of falass.

Documentation

API-level documentation is available at: http://falass.readthedocs.io/en/latest/

Install

Either clone the repository and install with:

``` pip install -r requirements.txt

python setup.py build

python setup.py install

python setup.py test ```

Or get a build from pip with:

pip install falass

Build Status Coverage Status DOI

Owner

  • Name: Andrew McCluskey
  • Login: arm61
  • Kind: user
  • Location: Copenhagen
  • Company: European Spallation Source

instrument data scientist @essneutron (he/him)

GitHub Events

Total
Last Year

Committers

Last synced: 7 months ago

All Time
  • Total Commits: 110
  • Total Committers: 2
  • Avg Commits per committer: 55.0
  • Development Distribution Score (DDS): 0.027
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
arm61 a****1@b****k 107
richardjgowers r****s@g****m 3
Committer Domains (Top 20 + Academic)
bath.ac.uk: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 0
  • Total pull requests: 6
  • Average time to close issues: N/A
  • Average time to close pull requests: about 10 hours
  • Total issue authors: 0
  • Total pull request authors: 2
  • Average comments per issue: 0
  • Average comments per pull request: 1.0
  • Merged pull requests: 6
  • Bot issues: 0
  • Bot pull requests: 0
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
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Top Authors
Issue Authors
Pull Request Authors
  • arm61 (5)
  • richardjgowers (1)
Top Labels
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Dependencies

requirements.txt pypi
  • MDAnalysis *
  • coverage *
  • coveralls *
  • matplotlib *
  • numpy *
  • scipy *
setup.py pypi
  • matplotlib *
  • numpy *
  • scipy *