fgrunewald / fast_forward

Map atomistic trajectories to CG Martini level fast and compute interactions
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Outdated dependencies make fast_forward difficult to install #24

Closed lgruenewald closed 3 months ago

lgruenewald commented 5 months ago

Installing fast_forward using any version of python > 3.8.18 is impossible due to the dependency on numpy version 1.20.0.

Additionally, some package managers will try to install other dependencies which will cause another clash. For example, using conda to install fast_forward will result in conda trying install a gsd version greater than 3.2.0 for MDAnalysis. The result is a failing installation due to the numpy version.

Being limited to python 3.8.18 is also preventing the use of newer MDAnalysis versions. This means only .tpr files from Gromcas version 2021 or lower can be read.