faunus
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
Science Score: 49.0%
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○CITATION.cff file
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✓codemeta.json file
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✓.zenodo.json file
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✓DOI references
Found 3 DOI reference(s) in README -
✓Academic publication links
Links to: zenodo.org -
○Committers with academic emails
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○Scientific vocabulary similarity
Low similarity (14.5%) to scientific vocabulary
Keywords
Repository
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
Basic Info
- Host: GitHub
- Owner: mlund
- License: mit
- Language: C++
- Default Branch: master
- Homepage: https://faunus.readthedocs.io
- Size: 39.1 MB
Statistics
- Stars: 73
- Watchers: 8
- Forks: 34
- Open Issues: 18
- Releases: 34
Topics
Metadata Files
README.md
Welcome to Faunus
Faunus is a molecular simulation package for Metropolis Monte Carlo simulations of molecular systems. Below is a brief overview of features:
- Canonical, Grand Canonical, Isobaric-Isothermal, Gibbs statistical mechanical ensembles
- General hamiltonian parallel tempering (temperature, screening length, bonds etc.)
- Anisotropic atoms (multipoles, sphero-cylinders, capped particles)
- Speciation moves (pKa prediction, Hofmeister effects, general equilibrium reactions etc.)
- Parallelise flat histogram method for sampling free energies along 1D/2D reaction coordinates
- Support for Langevin dynamics
- Highy modular
- Free and open source
Installing
On macOS or Linux, install latest release using conda:
conda install -c conda-forge faunus
Or build from source. You may also click the Dev Containers Open banner at the top of this page to load the project in a Linux environment in Visual Studio Code.
Documentation
- Online version
- Locally installed version: type
faunus-manual
Licence
Copyright 2002-2024 Mikael Lund
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
Owner
- Name: Mikael Lund
- Login: mlund
- Kind: user
- Location: Lund, Sweden
- Company: Lund University
- Website: www.teokem.lu.se/~mikael
- Repositories: 32
- Profile: https://github.com/mlund
GitHub Events
Total
- Create event: 8
- Release event: 4
- Issues event: 1
- Watch event: 7
- Delete event: 4
- Issue comment event: 1
- Push event: 17
- Pull request review event: 2
- Pull request review comment event: 1
- Pull request event: 7
Last Year
- Create event: 8
- Release event: 4
- Issues event: 1
- Watch event: 7
- Delete event: 4
- Issue comment event: 1
- Push event: 17
- Pull request review event: 2
- Pull request review comment event: 1
- Pull request event: 7
Committers
Last synced: 8 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Mikael Lund | m****d@m****m | 2,427 |
| gitesei | g****i@g****m | 232 |
| bjornstenqvist | b****t@t****e | 151 |
| Richard Chudoba | r****a@t****e | 131 |
| Bjorn Persson | b****n@t****e | 74 |
| Ondrej Marsalek | o****k@u****z | 35 |
| Chris Evers | c****s@g****m | 34 |
| jmhenriques | j****s@t****e | 29 |
| Mikael Lund | m****l@M****l | 22 |
| João Henriques | j****h@f****e | 20 |
| Anil Kurut | a****t@t****e | 19 |
| Lukas Sukenik | s****s@g****m | 18 |
| Giulio Tesei | g****o@G****l | 14 |
| Alexei Abrikossov | a****v@h****m | 11 |
| vaspelin | v****n@g****m | 10 |
| Niels Kouwenhoven | n****n@g****m | 8 |
| Axel Thuresson | a****n@t****e | 7 |
| Stefan Hervø-Hansen | s****n@t****e | 7 |
| bearnix | b****x@g****m | 7 |
| Lukas Sukenik | x****k@l****z | 6 |
| Andre Teixeira | a****a@g****m | 6 |
| IVinterbladh | 1****h | 5 |
| Mikael Lund | m****l@M****l | 4 |
| jakub | j****b@a****e | 4 |
| Mikael Lund | m****l@a****t | 3 |
| robert | r****a@i****e | 3 |
| robert | r****a@i****e | 3 |
| MarcoPolimeni | p****6@h****m | 3 |
| Smutekj | s****b@s****z | 3 |
| Robert Vacha | r****a@g****m | 2 |
| and 18 more... | ||
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 21
- Total pull requests: 112
- Average time to close issues: 8 months
- Average time to close pull requests: 27 days
- Total issue authors: 7
- Total pull request authors: 9
- Average comments per issue: 2.9
- Average comments per pull request: 0.32
- Merged pull requests: 104
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 2
- Pull requests: 7
- Average time to close issues: N/A
- Average time to close pull requests: 5 days
- Issue authors: 1
- Pull request authors: 4
- Average comments per issue: 0.0
- Average comments per pull request: 0.0
- Merged pull requests: 6
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- mlund (11)
- directysj (3)
- rc83 (3)
- ohyh (1)
- SHervoe-Hansen (1)
- mbargull (1)
- udayardahal (1)
Pull Request Authors
- mlund (103)
- IVinterbladh (7)
- Smutekj (4)
- SHervoe-Hansen (3)
- rc83 (3)
- mbargull (1)
- gitesei (1)
- deba-cyber (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
- Total downloads: unknown
- Total dependent packages: 0
- Total dependent repositories: 2
- Total versions: 6
conda-forge.org: faunus
Faunus is a tool for molecular simulations using Metropolis-Hastings Monte Carlo techniques. It is written in C++20 and has experimental support for python bindings.
- Homepage: https://github.com/mlund/faunus
- License: MIT
-
Latest release: 2.6.1
published almost 4 years ago
Rankings
Dependencies
- beautifulsoup4 4.7.*
- clangdev
- cmake >=3.16
- jinja2 2.10.*
- jsonschema 3.*
- jupyter_contrib_nbextensions 0.5.*
- libcxx
- nbconvert 5.*
- notebook 5.*
- numpy 1.16.*
- pandoc 2.*
- pygments 2.4.*
- pypandoc 1.*
- python 3.*
- ruamel_yaml 0.15.*
- ruamel_yaml
- scipy 1.2.*
- sdl2 2.*
- docutils <0.18
- sphinx_markdown_tables *
- github-pages >= 0 development
- jekyll-remote-theme >= 0
- actions/checkout v2 composite
- egor-tensin/setup-clang v1 composite
- $BASE_CONTAINER latest build
- cereal >=1.3
- docopt >=0.6
- doctest >=2.4
- eigen >=3.4
- exprtk >=2022-01-01
- nanobench >=4.3
- nlogmann-json >=3.11
- pcg >=2021-04-06
- pybind11 >=2.10
- range-v3 >=0.12
- sdl2 >=2.24
- spdlog >=1.11
- trompeloeil >=41
- zstr >=1.0