https://github.com/ajjackson/molden-to-abins
File converter from Molden to Abins-JSON
Science Score: 13.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
○.zenodo.json file
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○DOI references
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○Academic publication links
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○Committers with academic emails
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (7.3%) to scientific vocabulary
Repository
File converter from Molden to Abins-JSON
Basic Info
- Host: GitHub
- Owner: ajjackson
- License: gpl-3.0
- Language: Python
- Default Branch: main
- Size: 22.5 KB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
Molden to Abins format converter
This script is intended to facilitate simulation of inelastic neutron scattering spectra from a file in Molden format.
Usage
By default, the script prints to standard output. From a unix-like environment this can be redirected to make a new .json file
molden_to_abins.py my_input.mol > my_output.json
or alternatively the --output parameter can be used.
molden_to_abins.py my_input.mol --output my_output.json
The resulting JSON file can be used with Mantid by selecting "JSON" as the "AbInitioProgram" in the Abins or Abins2D algorithm. This requires Mantid version 6.10 or later, or a Nightly build from April/May 2024.
Requirements
The script was developed with Python 3.10 and requires
ASE; this is not
included with Mantid so you may need to install it with pip install
ase.
Limitations
The correctness has not been fully verified yet against another calculation method. It appears that the eigenvectors are normalised correctly but validation is recommended before use in production.
The Molden format does not include atomic masses, so we get the standard masses for each element (i.e. standard isotopic mixtures) using the ASE library.
Owner
- Name: Adam J. Jackson
- Login: ajjackson
- Kind: user
- Location: United Kingdom
- Company: STFC
- Repositories: 46
- Profile: https://github.com/ajjackson
Computational chemistry/physics and software person. Mostly interested in materials and thermodynamics. I like Python, Emacs and SCIENCE
GitHub Events
Total
- Issue comment event: 1
- Push event: 1
- Pull request event: 2
- Create event: 1
Last Year
- Issue comment event: 1
- Push event: 1
- Pull request event: 2
- Create event: 1
Committers
Last synced: about 1 year ago
Top Committers
| Name | Commits | |
|---|---|---|
| Adam J. Jackson | a****n@p****g | 4 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: over 1 year ago
All Time
- Total issues: 0
- Total pull requests: 1
- Average time to close issues: N/A
- Average time to close pull requests: about 24 hours
- Total issue authors: 0
- Total pull request authors: 1
- Average comments per issue: 0
- Average comments per pull request: 1.0
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 1
- Average time to close issues: N/A
- Average time to close pull requests: about 24 hours
- Issue authors: 0
- Pull request authors: 1
- Average comments per issue: 0
- Average comments per pull request: 1.0
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
Pull Request Authors
- ajjackson (2)