Mold
Mold: a LAMMPS package to compute interfacial free energies and nucleation rates - Published in JOSS (2024)
Science Score: 95.0%
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Published in Journal of Open Source Software
Scientific Fields
Repository
Lammps package including square-like well potential to implement Mold integration and Lattice mold techniques
Basic Info
- Host: GitHub
- Owner: AndresRTejedor
- License: gpl-3.0
- Language: Fortran
- Default Branch: main
- Size: 12.5 MB
Statistics
- Stars: 8
- Watchers: 3
- Forks: 2
- Open Issues: 0
- Releases: 2
Metadata Files
README.md
Mold method
Lammps package to implement Mold integration and Lattice mold techniques (USER-MOLD).
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 mold calculations (e.g., extracting and averaging useful quantities). These simple programs are given without description and without warranty
Contributing
If you want to add functionalities (or fix issues) to MOLD, 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.
Owner
- Login: AndresRTejedor
- Kind: user
- Repositories: 2
- Profile: https://github.com/AndresRTejedor
JOSS Publication
Mold: a LAMMPS package to compute interfacial free energies and nucleation rates
Authors
Yusuf Hamied Department of Chemistry, University of Cambridge, United Kingdom, Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Spain
Cavendish Laboratory, Department of Physics, University of Cambridge, United Kingdom
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Spain
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Spain
Laboratorio de Simulacion Molecular y Quimica Computacional, CIQSO-Centro de Investigacion en Quimica Sostenible and Departamento de Ciencias Integradas, Universidad de Huelva, Spain
School of Computing and Mathematical Sciences, University of Leicester, United Kingdom
Department of Chemical Engineering, Brunel University London, United Kingdom, Dipartimento di Chimica Industriale, Università di Bologna, Italy
Department of Chemical Engineering, Universidad Politécnica de Madrid, Spain
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Spain
Editor
Lucy Whalley
Tags
LAMMPS Molecular simulations Phase Transitions Nucleation theoryGitHub Events
Total
- Watch event: 3
Last Year
- Watch event: 3
Committers
Last synced: 5 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| AndresRTejedor | a****9@c****k | 114 |
| AndresRTejedor | a****j@D****Q | 51 |
| A. Tejedor-Reyes | a****9@l****r | 6 |
| demonico85 | 3****5 | 3 |
| A. Tejedor-Reyes | a****9@l****r | 2 |
| A. Tejedor-Reyes | a****9@l****r | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 4 months ago
All Time
- Total issues: 1
- Total pull requests: 2
- Average time to close issues: about 2 months
- Average time to close pull requests: about 1 hour
- Total issue authors: 1
- Total pull request authors: 2
- Average comments per issue: 0.0
- 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
- mattwthompson (1)
Pull Request Authors
- AndresRTejedor (1)
- lucydot (1)
Top Labels
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Dependencies
- actions/checkout v2 composite
- actions/setup-python v2 composite
- ad-m/github-push-action master composite
- actions/checkout v2 composite
- actions/upload-artifact v1 composite
- openjournals/openjournals-draft-action master composite