update software and improve global epistasis convergence #162
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This pull request is designed to address #158. In limited testing it may have improved correlation between global epistasis fits and single mutant func scores, with the biggest difference being stricter convergence criteria and more iterations.
Also updates software versions and makes notebooks no longer read configuration YAMLs but instead have variables explicitly passed from papermill.
Specifically, here are all the changes:
func_effects_global_epistasis
notebooks now make plots showing correlation between mutation effects inferred for mutations by the global epistasis model versus the average effects of these mutations among all single-mutant variants. This helps with evaluating questions like this about whether single mutant estimates are being affected by the global epistasis model.multidms
global epistasis model fitting per the suggestions here.conda
environment to latest versions ofaltair
(5.4 -> 5.5),baltic
(0.2.2 -> 0.3),biopython
(1.83 -> 1.84),entrez-direct
(16.2 -> 22.4),markdown
(3.4 -> 3.6),matplotlib
(3.8 -> 3.9).minimap2
(2.26 -> 2.28),plotnine
(0.12 -> 0.14),python
(3.11 -> 3.12),
ruamel.yaml(0.17 -> 0.18),
snakemake(8.20.6 -> 8.25.3),
alignparse(0.6.2 -> 0.6.3), and
multidms(0.3.3 -> 0.4.0). Note that installing
multidmsdowngrades
altair` to 5.1.2 due to this issue.ruamel.yaml
, as new version dropsround_trip_dump
andsafe_load
.snakemake
was not explicitly tracking what was passed to them. Fixed this: now all parameters they use are passed viapapermill
parameterization.