search

marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Apache License 2.0
122 stars 21 forks source link

Default file name from gen_coords is just called None if -o not given #311

Closed csbrasnett closed 1 year ago

csbrasnett commented 1 year ago

Describe the bug If no -o argument is given to gen_coords, the output file is just called None.

Command line arguments Provide all polyply calls and arguments needed to reproduce the issue:

polyply gen_coords -p topol.top -name name

Expected behavior There should probably be an output file name of something like coords.gro, rather than just a file called None

Happy to do the PR myself if there's consensus on the default output name!

fgrunewald commented 1 year ago

solved in #312