Subject: Re: CCL:g98 wishlist (was: Gaussian 98 makefile policy)

From: David van der Spoel <[email-masked]>
Date: Thu, 13 Dec 2001 21:58:31 +0100 (CET)

I would like to change the direction of the great Gaussian makefile
flamewar, and turn it into a wish list...

The fact is that building Gaussian is unneccarily complex (in my opinion).
If you have the slightest deviation in your system include files the
program does not compile. Moreover the progam compiles everything from
scratch all the time, making it very tedious to fix small things.

We should respect Gaussian if they basically refuse to support
unsupported hardware and/or compilers. But Gaussian should not (want to)
take responsibilty for the correctness of the calculations, this is the
responsibility of the user. That is why users need the source code of the
programs they are running. 

This is my wish list:
- easier compilation of Gaussian, making it easier to port to other
  hardware and or compilers, or different linear algebra libraries.
  When I say easier compilation I mean gnu autoconf (and while we're
  at it, throw out the messy fsplit operations, just plain source files
  and a Makefile).
- a comprehensive test system, so that users can verify their compilation

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
[email-masked]	[email-masked]   http://zorn.bmc.uu.se/~spoel
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