alchemlyb

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Analyzed 1 day ago. based on code collected 1 day ago.

Project Summary

alchemlyb is makes alchemical free energy calculations easier to do by leveraging the full power and flexibility of the PyData stack. It includes:

- Parsers for extracting raw data from output files of common molecular dynamics engines such as GROMACS, AMBER, or NAMD.
- Subsamplers for obtaining uncorrelated samples from timeseries data.
- Estimators for obtaining free energies directly from this data, using best-practices approaches for multistate Bennett acceptance ratio (MBAR), BAR, and thermodynamic integration (TI).

In a Nutshell, alchemlyb...

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has had 426 commits made by 27 contributors
representing 8,128 lines of code
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is mostly written in Python
with a well-commented source code
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has a well established, mature codebase
maintained by a average size development team
with decreasing Y-O-Y commits
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took an estimated 2 years of effort (COCOMO model)
starting with its first commit in August, 2016
ending with its most recent commit about 2 months ago

Quick Reference

Project Links:

Homepage
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Code Locations:

https://github.com/alchemistry/a...

Similar Projects:

Managers:

Oliver Beckstein

Project Security

Vulnerabilities per Version ( last 10 releases )

There are no reported vulnerabilities

Project Vulnerability Report

Security Confidence Index

Poor security track-record

Favorable security track-record

Vulnerability Exposure Index

Many reported vulnerabilities

Few reported vulnerabilities

About Project Vulnerability Report

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