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choderalab / ambermini

A stripped-down set of just antechamber, sqm, and tleap.
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Remove $AMBERHOME dependency for am1bcc? #2

Closed jchodera closed 10 years ago

jchodera commented 10 years ago

Is it possible to remove the $AMBERHOME dependency for am1bcc?

[LSKI1497:ambermini/ambermini/bin] choderaj% ./am1bcc -h
AMBERHOME is not set!
jchodera commented 10 years ago

Actually, a few other tools from this family also look for AMBERHOME.

swails commented 10 years ago

Why are you running am1bcc directly? am1bcc is run as part of antechamber, and the antechamber shell script automatically sets $AMBERHOME appropriately.

Most of the little tools included in this distro are simply utilities called by antechamber that should be appropriately initialized if used that way.

swails commented 10 years ago

Unless your workflow relies on these individual tools, I think removing the AMBERHOME dependency for each piece is too much of a hassle to be worthwhile.

What do you think?

swails commented 10 years ago

Oh crap. antechamber uses AMBERHOME to locate both the data files and helper programs. I'll have to change some things...

swails commented 10 years ago

OK, antechamber passes the Amber tests for me now. There's still an issue with running the helper programs directly, but I've never needed to do this before, myself...

jchodera commented 10 years ago

Awesome! Closing this for now.