CLEAVING
CLEAVING: a LAMMPS package to compute surface free energies - Published in JOSS (2024)
Science Score: 100.0%
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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 11 DOI reference(s) in README and JOSS metadata -
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Links to: joss.theoj.org -
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1 of 5 committers (20.0%) from academic institutions -
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Published in Journal of Open Source Software
Repository
Lammps Package for cleaving calculations USER-PACKAGE
Basic Info
- Host: GitHub
- Owner: demonico85
- License: gpl-3.0
- Language: C++
- Default Branch: master
- Size: 13.3 MB
Statistics
- Stars: 7
- Watchers: 2
- Forks: 3
- Open Issues: 3
- Releases: 1
Metadata Files
README.md
CLEAVING
The LAMMPS package CLEAVING contains all the modified potentials and additional computes/fixes needed by the cleaving model to use Thermodynamic Integration to calculate the Surface Free Energy of a given system.
This package is presented as part of the consortium Simulation Interfacial Free Energy Techniques (SIFT) which include the packages:
Documentation
The documentation can be browsed online at this link. The documentation can also be generated locally through the following procedure, which requires a working python3 installation and an active internet connection
bash
cd docs
pip3 install -r docs_requirements.txt # use pip3 or pip depending on your local setup
make html
At the end of the generation point your browser to build/html/index.html to browse the docs.
NOTE: The repository contains a directory /utils which includes a miscellanea of programs useful for cleaving calculations (e.g., extracting and averaging useful quantities). These small programs are given without description and without warranty
Contributing
If you want to add functionalities (or fix issues) to CLEAVING, you are more than welcome to do so. Feel free to fork the repo and open a pull request: we will do our best to review it. Note that if we accept your changes you will be asked to update the documentation to reflect what you have done.
If you have any questions, find a bug or an issue or want to propose a new feature, please do so by creating a new issue. Pick the issue template that makes the most sense and edit it to add as much detail as possible.
Citing CLEAVING
Please cite the following paper for any work that uses the CLEAVING package:
- Pasquale et al., (2024). CLEAVING: a LAMMPS package to compute surface free energies. Journal of Open Source Software, 9(94), 5886, https://doi.org/10.21105/joss.05886
Owner
- Login: demonico85
- Kind: user
- Repositories: 1
- Profile: https://github.com/demonico85
A jack of all trades is a master of none, but oftentimes better than a master of one.
JOSS Publication
CLEAVING: a LAMMPS package to compute surface free energies
Authors
Department of Chemical Engineering, Brunel University London, United Kingdom, (Current affiliation) Department of Industrial Chemistry, University of Bologna, Italy
Department of Mathematics, University of Leicester, United Kingdom
Department of Physics, Sapienza University of Rome, Italy, CNR-ISC UoS Sapienza, Rome, Italy
Editor
Mojtaba Barzegari
Tags
LAMMPS Molecular simulations Phase TransitionsCitation (CITATION.cff)
cff-version: "1.2.0"
authors:
- family-names: Pasquale
given-names: Nicodemo Di
orcid: "https://orcid.org/0000-0001-5676-8527"
- family-names: Davidchack
given-names: Ruslan
orcid: "https://orcid.org/0000-0001-9418-5322"
- family-names: Rovigatti
given-names: Lorenzo
orcid: "https://orcid.org/0000-0001-5017-2829"
contact:
- family-names: Pasquale
given-names: Nicodemo Di
orcid: "https://orcid.org/0000-0001-5676-8527"
doi: 10.5281/zenodo.10567702
message: If you use this software, please cite our article in the
Journal of Open Source Software.
preferred-citation:
authors:
- family-names: Pasquale
given-names: Nicodemo Di
orcid: "https://orcid.org/0000-0001-5676-8527"
- family-names: Davidchack
given-names: Ruslan
orcid: "https://orcid.org/0000-0001-9418-5322"
- family-names: Rovigatti
given-names: Lorenzo
orcid: "https://orcid.org/0000-0001-5017-2829"
date-published: 2024-02-07
doi: 10.21105/joss.05886
issn: 2475-9066
issue: 94
journal: Journal of Open Source Software
publisher:
name: Open Journals
start: 5886
title: "CLEAVING: a LAMMPS package to compute surface free energies"
type: article
url: "https://joss.theoj.org/papers/10.21105/joss.05886"
volume: 9
title: "CLEAVING: a LAMMPS package to compute surface free energies"
GitHub Events
Total
- Watch event: 3
- Push event: 5
- Fork event: 1
Last Year
- Watch event: 3
- Push event: 5
- Fork event: 1
Committers
Last synced: 7 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| demonico8 | n****e@g****m | 129 |
| Lorenzo Rovigatti | l****i@g****m | 33 |
| Nicodemo Di Pasquale | n****8@a****r | 2 |
| Thomas Young Cluster RITS Do NOT reset password | m****3@l****k | 1 |
| Nicodemo Dipasquale | m****2@h****k | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 5
- Total pull requests: 2
- Average time to close issues: 4 months
- Average time to close pull requests: 4 minutes
- Total issue authors: 3
- Total pull request authors: 2
- Average comments per issue: 0.8
- Average comments per pull request: 0.0
- Merged pull requests: 2
- 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
Top Authors
Issue Authors
- demonico85 (3)
- lorenzo-rovigatti (1)
- alexgorfer (1)
Pull Request Authors
- mbarzegary (2)
- demonico85 (1)
Top Labels
Issue Labels
Pull Request Labels
Dependencies
- actions/checkout v2 composite
- actions/setup-python v2 composite
- ad-m/github-push-action master composite
- Jinja2 <3.1
- Sphinx ==3.4.1
- docutils ==0.16
- ipython >=7.26.0
- myst_parser ==0.17.2
- sphinx-argparse >=0.3.1
- sphinx_rtd_theme ==0.5.0
- sphinxcontrib-bibtex >=2.5.0