Analyzed
12 months
ago.
based on code collected
12 months
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 a well established, mature codebase
maintained by a small 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 1 year ago
Quick Reference
https://github.com/alchemistry/a...
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
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30 Day SummaryDec 17 2023 — Jan 16 2024
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12 Month SummaryJan 16 2023 — Jan 16 2024
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