Opened 7 years ago

Closed 7 years ago

#1850 closed enhancement (not a bug)

ParmEd

Reported by: Tristan Croll Owned by: Eric Pettersen
Priority: major Milestone:
Component: Infrastructure Version:
Keywords: Cc: Conrad Huang
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

I’m going to need to start using ParmEd (part of the AmberTools suite, but also distributed as a standalone package on the PyPI). It’s used for inter-converting MD parameters and forcefields - I need it to convert AMBER .frcmod/.mol2 flies into OpenMM XML format. I had it declared as a dependency in my bundle_info.xml, but a colleague has just pointed out that it and/or its dependency versioneer is a source wheel, and wants him to download the entire 25GB Visual Studio toolchain to build.

So, it looks like providing it pre-built will have to be the way to go. Question is: would it be better placed bundled with ChimeraX rather than ISOLDE?

Change History (4)

comment:1 by Eric Pettersen, 7 years ago

Cc: Conrad Huang added
Status: assigned → accepted

comment:2 by Eric Pettersen, 7 years ago

Status: accepted → feedback

It would seem premature at best to bundle ParmEd with ChimeraX. In a year or two when ChimeraX might start having some basic molecular mechanics functions, we *might* want access to ParmEd. Our thinking is that it would be most useful for compiled ParmEd to be a standalone bundle on the toolshed, so that both ISOLDE and perhaps ChimeraX (or others) could access it.

It looks like ParmEd is LGPL, so that should be okay.

in reply to:  3 ; comment:3 by tic20@…, 7 years ago 

Sounds quite reasonable to me.

comment:4 by Eric Pettersen, 7 years ago

Resolution: → not a bug
Status: feedback → closed

I guess I'm closing this for now then!

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