https://github.com/alchemistry/largescale-alchemy-best-practices
https://github.com/alchemistry/largescale-alchemy-best-practices
Science Score: 26.0%
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○Scientific vocabulary similarity
Low similarity (9.7%) to scientific vocabulary
Repository
Basic Info
- Host: GitHub
- Owner: alchemistry
- License: cc-by-4.0
- Language: TeX
- Default Branch: main
- Size: 4.39 MB
Statistics
- Stars: 7
- Watchers: 5
- Forks: 4
- Open Issues: 13
- Releases: 0
Metadata Files
README.md
Best Practices for Large-Scale Alchemical Free Energy Simulations
The original best practices guide will be split into two documents: the first will gives best practices for running a single calculation (and give details on theory/ system-specific setup), while the second will give best practices for running multiple calculations (with a focus on automation). The first will become version 2.0 of the current guide, while the second will be submitted as a new manuscript.
This document outlines the contents of the second document for multiple calculations. This will also have a focus on methods for automation.
Paper Writing as Code Development
This paper is being developed as a living document, open to changes from the community. You can read more about the concept of writing a paper in the same way one would write software code in the essay "Paper writing as code development". If you have comments or suggestions, we welcome them! Please submit them as issues to this GitHub repository so they can be recorded and given credit for the contribution. Specific changes can be proposed via pull requests.
Owner
- Name: alchemistry.org
- Login: alchemistry
- Kind: organization
- Website: http://alchemistry.org
- Repositories: 8
- Profile: https://github.com/alchemistry
Advancing alchemical free energy calculations for small molecule design
GitHub Events
Total
- Issues event: 22
- Watch event: 5
- Delete event: 1
- Member event: 2
- Issue comment event: 62
- Push event: 3
- Pull request review event: 2
- Pull request event: 2
- Fork event: 1
Last Year
- Issues event: 22
- Watch event: 5
- Delete event: 1
- Member event: 2
- Issue comment event: 62
- Push event: 3
- Pull request review event: 2
- Pull request event: 2
- Fork event: 1
Issues and Pull Requests
Last synced: 10 months ago
All Time
- Total issues: 5
- Total pull requests: 2
- Average time to close issues: 6 months
- Average time to close pull requests: 15 days
- Total issue authors: 2
- Total pull request authors: 2
- Average comments per issue: 5.4
- Average comments per pull request: 2.5
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 4
- Pull requests: 2
- Average time to close issues: 6 months
- Average time to close pull requests: 15 days
- Issue authors: 1
- Pull request authors: 2
- Average comments per issue: 5.75
- Average comments per pull request: 2.5
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- fjclark (13)
- mkgilson (1)
Pull Request Authors
- RiesBen (1)