pace-neutrons
Python module of the PACE inelastic neutron data analysis suite of programs.
Science Score: 36.0%
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○CITATION.cff file
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✓.zenodo.json file
Found .zenodo.json file -
○DOI references
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○Academic publication links
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✓Committers with academic emails
2 of 5 committers (40.0%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (12.2%) to scientific vocabulary
Repository
Python module of the PACE inelastic neutron data analysis suite of programs.
Basic Info
- Host: GitHub
- Owner: pace-neutrons
- License: gpl-3.0
- Language: Python
- Default Branch: main
- Size: 34.5 MB
Statistics
- Stars: 3
- Watchers: 2
- Forks: 3
- Open Issues: 9
- Releases: 8
Metadata Files
README.md
PACE-neutrons
PACE is a suite of programs for data analysis of inelastic neutron scattering spectra, written in both Python and Matlab.
The packages included in PACE are:
- Horace - A Matlab program for the visualisation and analysis of large datasets from time-of-flight neutron inelastic scattering spectrometers.
- Euphonic - A Python program for simulating phonon spectra from DFT output (CASTEP or Phonopy).
- Brille - A C++/Python program for Brillouin zone interpolation.
- SpinW - A Matlab program for simulating spin wave (magnon) spectra.
The Python programs have separate PyPI packages (Euphonic and Brille), whilst this package provides a Python module for the Matlab codes using a compiled Matlab library, which does not require a Matlab license.
Getting Started
You can install and run the package using:
pip install pace_neutrons
pace_neutrons
When you first run pace_neutrons the module will check to see if you have the
Matlab Compiler Runtime (MCR) installed.
If you do not have the version required by PACE (currently R2020a)
then the program will prompt you to accept the Matlab license and
it will download and install the required MCR components
(approximately 500MB download, 2GB installed).
Note that the installation is silent and may take some time to download and install (~15-30min).
You can also manually install the MCR at the above link,
but note that the distributions linked there is for the full Matlab installation including all toolboxes,
which is approximately 2.5GB to download and 15GB installed.
After installing the MCR, the program will start a Python command line.
To use PACE you must first import and initialise the Matlab module as follows:
python
from pace_neutrons import Matlab
m = Matlab()
Thereafter, you can use the Matlab-based commands of Horace or SpinW by prefixing them with m., e.g.:
python
proj = m.projaxes([-0.5, 1, 0], [0, 0, 1], 'type', 'rrr')
w1 = m.cut_sqw('ei30_10K.sqw', proj, [0.1, 0.02, 0.5], [1.5, 2.5], [0.4, 0.5], [3, 0.5, 20])
hf = m.plot(w1)
You can get further help from the Horace or SpinW webpages.
Finally if you have Jupyter or Spyder installed you can start a PACE session in either with:
pace_neutrons --jupyter
or
pace_neutrons --spyder
Developer notes
Developer documentation is here
Owner
- Name: pace-neutrons
- Login: pace-neutrons
- Kind: organization
- Repositories: 25
- Profile: https://github.com/pace-neutrons
GitHub Events
Total
- Create event: 2
- Release event: 1
- Issues event: 7
- Delete event: 1
- Issue comment event: 4
- Push event: 7
- Pull request event: 2
Last Year
- Create event: 2
- Release event: 1
- Issues event: 7
- Delete event: 1
- Issue comment event: 4
- Push event: 7
- Pull request event: 2
Committers
Last synced: over 3 years ago
All Time
- Total Commits: 89
- Total Committers: 5
- Avg Commits per committer: 17.8
- Development Distribution Score (DDS): 0.191
Top Committers
| Name | Commits | |
|---|---|---|
| Duc Le | d****e@s****k | 72 |
| Simon Ward | s****3@g****m | 9 |
| Simon Ward | s****6@u****m | 3 |
| Simon Ward | s****d@e****e | 3 |
| Rebecca Fair | r****r@s****k | 2 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 11 months ago
All Time
- Total issues: 30
- Total pull requests: 12
- Average time to close issues: 5 months
- Average time to close pull requests: 16 days
- Total issue authors: 7
- Total pull request authors: 4
- Average comments per issue: 0.57
- Average comments per pull request: 0.58
- Merged pull requests: 9
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 5
- Pull requests: 1
- Average time to close issues: 3 months
- Average time to close pull requests: about 2 hours
- Issue authors: 2
- Pull request authors: 1
- Average comments per issue: 1.0
- Average comments per pull request: 0.0
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- mducle (17)
- henrikjacobsenfys (4)
- a-larkins99 (3)
- rebeccafair (3)
- SimonKeil (1)
- davidvoneshen (1)
- KyleQianliMa (1)
Pull Request Authors
- a-larkins99 (7)
- mducle (5)
- rebeccafair (2)
- oerc0122 (2)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
-
Total downloads:
- pypi 272 last-month
- Total dependent packages: 0
- Total dependent repositories: 1
- Total versions: 4
- Total maintainers: 1
pypi.org: pace-neutrons
A Python wrapper around Matlab programs for inelastic neutron scattering data analysis
- Homepage: https://github.com/pace-neutrons/pace-python
- Documentation: https://pace-neutrons.readthedocs.io/
- License: GNU General Public License v3 or later (GPLv3+)
-
Latest release: 0.4.0
published over 1 year ago
Rankings
Maintainers (1)
Dependencies
- appdirs >=1.4.4
- euphonic *
- ipython >=3.2.1
- matplotlib >=2.0.0
- numpy >=1.7.1
- six >=1.12.0
- actions/checkout v2 composite
- actions/setup-python v1 composite