Input cleaning - Githubissues

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

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Closed csbrasnett closed 1 year ago

csbrasnett commented 1 year ago

Following #311 and #295, this PR:

removes having to use -name in gen_coords
gives a default output file name of coords.gro in gen_coords if -o is not specified
includes @ricalessandri's error messaging in #295

fgrunewald commented 1 year ago

@csbrasnett can you merge master ?