[ openbabel-Feature Requests-1371856 ] Assigning Keywords / Program Options to QM Input

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[ openbabel-Feature Requests-1371856 ] Assigning Keywords / Program Options to QM Input

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Feature Requests item #1371856, was opened at 2005-12-02 11:17
Message generated for change (Tracker Item Submitted) made by Item Submitter
You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=428743&aid=1371856&group_id=40728

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Category: None
Group: None
Status: Open
Priority: 5
Submitted By: Geoff Hutchison (ghutchis)
Assigned to: Nobody/Anonymous (nobody)
Summary: Assigning Keywords / Program Options to QM Input

Initial Comment:
One very useful feature for the various QM input formats would be to
specify "keywords" or program options to the input file. For example,
specifying that this input is for a geometry optimization or frequency
calculation, etc.

The advantage is that users could create input files in one batch with a
given set of program options.

I suggest that options could either come from a command-line flag (e.g, -
xk "keywords") or optionally from a command-line flag that reads in a
separate file.

----------------------------------------------------------------------

You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=428743&aid=1371856&group_id=40728


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