https://github.com/kevinshen56714/emc-pypi
Python interface for Enhanced Monte Carlo (EMC)
Science Score: 59.0%
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○CITATION.cff file
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✓codemeta.json file
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✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 2 DOI reference(s) in README -
✓Academic publication links
Links to: acs.org -
✓Committers with academic emails
1 of 3 committers (33.3%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (15.2%) to scientific vocabulary
Keywords
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Repository
Python interface for Enhanced Monte Carlo (EMC)
Basic Info
- Host: GitHub
- Owner: kevinshen56714
- License: gpl-3.0
- Language: Perl
- Default Branch: main
- Homepage: https://pypi.org/project/emc-pypi/
- Size: 47.2 MB
Statistics
- Stars: 20
- Watchers: 2
- Forks: 0
- Open Issues: 0
- Releases: 11
Topics
Metadata Files
README.md
Enhanced Monte Carlo (EMC) Python Interface
This module is a thin Python wrapper library of the EMC package that allows you to use all EMC functionalities with Python interface. No pre-installation of EMC is needed.
EMC creates input structures from SMILES strings and LAMMPS input files for particle simulations with atomistic force fields - Born, COMPASS, PCFF, CHARMM, OPLS, TraPPE or coarse-grained force fields - DPD, Martini, SDK.
- See the example input files on how to prepare EMC input (.esh) files.
- See the docs to understand more about EMC.
The package works out of the box without pre-installation of EMC or any configuration. Please open an issue if you find something missing or not working as expected.
Installation
bash
pip install emc-pypi
Usage
```python import pyemc
Run the emc.pl and generate the build.emc file for the build command
pyemc.setup('your-setup-file.esh')
Or you can pass in arguments like this
pyemc.setup('your-setup-file.esh', '-ntotal=1000', '-field=opls-aa')
Finally, run the emc executable to create simulation input files
pyemc.build('build.emc') ```
Example
Example input files are provided in the example. Once installed, you can run the example by:
python
cd example
python example.py
The example.esh file creates a system with 80% m/m water and 20% m/m alcohol. More examples are available here
Citation
In any publication of scientific results based in part or completely on the use of EMC, please cite the original paper: P.J. in 't Veld and G.C. Rutledge, Macromolecules 2003, 36, 7358 [link] [pdf]
Owner
- Name: Kuan-Hsuan (Kevin) Shen
- Login: kevinshen56714
- Kind: user
- Location: Atlanta, GA
- Company: Georgia Institute of Technology
- Website: https://www.linkedin.com/in/kuan-hsuan-shen
- Twitter: Kevin_KuanHsuan
- Repositories: 7
- Profile: https://github.com/kevinshen56714
GitHub Events
Total
- Create event: 1
- Release event: 1
- Issues event: 1
- Watch event: 5
- Push event: 8
- Pull request event: 1
Last Year
- Create event: 1
- Release event: 1
- Issues event: 1
- Watch event: 5
- Push event: 8
- Pull request event: 1
Committers
Last synced: about 2 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| kevinshen56714 | k****4@g****u | 25 |
| pre-commit-ci[bot] | 6****] | 12 |
| akhlakm | me@a****m | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 1
- Total pull requests: 25
- Average time to close issues: 6 months
- Average time to close pull requests: 19 days
- Total issue authors: 1
- Total pull request authors: 3
- Average comments per issue: 4.0
- Average comments per pull request: 0.08
- Merged pull requests: 24
- Bot issues: 0
- Bot pull requests: 14
Past Year
- Issues: 0
- Pull requests: 3
- Average time to close issues: N/A
- Average time to close pull requests: 1 minute
- Issue authors: 0
- Pull request authors: 2
- Average comments per issue: 0
- Average comments per pull request: 0.0
- Merged pull requests: 2
- Bot issues: 0
- Bot pull requests: 1
Top Authors
Issue Authors
- lichman0405 (1)
- gncs (1)
Pull Request Authors
- pre-commit-ci[bot] (16)
- kevinshen56714 (11)
- akhlakm (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
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Total downloads:
- pypi 1,192 last-month
- Total dependent packages: 1
- Total dependent repositories: 1
- Total versions: 10
- Total maintainers: 1
pypi.org: emc-pypi
Python interface for the Enhanced Monte Carlo (EMC) package
- Homepage: https://github.com/kevinshen56714/emc-pypi
- Documentation: https://emc-pypi.readthedocs.io/
- License: gpl-3.0
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Latest release: 2025.8.21
published 6 months ago
Rankings
Maintainers (1)
Dependencies
- actions/checkout v2 composite
- actions/setup-python v2 composite