NWChem/INSTALL.binbuilds


Guide to Installing NWChem Binary Builds
====================================================
$Id$
----------------------------------------------------

INSTALLING NWCHEM FOR GENERAL SITE USE: 
--------------------------------------
   To extract the tar file you will need to issue one of the following
commands (or any equivalent variant).
   1) tar xvf nwchem-*******.tar
   2) cat nwchem-******.tar.Z | uncompress | tar xvf -
   3) gunzip -c nwchem-******.tgz | tar xvf -

   After the tar file has been expanded the following file and
directory structure will exist.  

regular file          -      ./INSTALL.binbuilds 
directory             -      ./bin 
directory             -      ./classes
directory             -      ./usr.local.lib.nwchem 
directory             -      ./etc

A) The file ./INSTALL.binbuilds is this file you are reading.

B) The ./bin directory contains the binaries used for the given build
   on the target machine.  There will be an nwchem executable and any
   other associated files that are necessary for the target platform.

C) The ./classes directory has the Java class files for the NWChem
   support tool.  This is to be used by the designated point of
   contact at each site.  See the description below.

D) The ./usr.local.lib.nwchem directory has the basis set libraries
   and the default amber and charmm parameter files used for 
   molecular dynamics simulations. 

E) The ./etc directory has an executable c-shell script to generate a
   default ".nwchemrc" file that enables nwchem to find the 
   usr.local.lib.nwchem files.  Each user will need a .nwchemrc file 
   to point to these default data files (e.g., those in the directory
   ./usr.local.lib.nwchem).  The file default.nwchemrc generated by the 
   script in ./etc can be used as the target of a symbolic link in
   c-shell each users $HOME directory. Users would have to issue the 
   following command prior to using NWChem: 
   ln -s /usr/local/NWChem/etc/default.nwchemrc $HOME/.nwchemrc

   Of course users can copy this file instead of making the symbolic
   link described above and change these defaults at their discretion.
first pass 1998-10-08 21:57:58 +00:00
			`Guide to Installing NWChem Binary Builds`
			`====================================================`
HvD: In the CVS era the $Id: $ tags in the source code files would automatically be expanded to include useful information about the checkin (including the file's revision number). With the switch over to SVN this was lost because SVN only does this expansion if you explicitly ask for it (for every single file). I have added a script to the contrib directory that sets the appropriate property to get SVN to do this expansion. This script will make it easy to do this every time new source files are added. It is called svn_expand_Id, the script contains some comments that explain the issue and how it addresses this. This checkin sets this property for a subset of the relevant files (trying to commit all files at once failed with svn crashing). In future the script will only affect those files for which the property was not set before. 2010-10-29 18:04:21 +00:00			$Id$
first pass 1998-10-08 21:57:58 +00:00			`----------------------------------------------------`

			`INSTALLING NWCHEM FOR GENERAL SITE USE:`
			`--------------------------------------`
			`To extract the tar file you will need to issue one of the following`
			`commands (or any equivalent variant).`
			`1) tar xvf nwchem-*******.tar`
			`2) cat nwchem-******.tar.Z \| uncompress \| tar xvf -`
.tar.gz to .tgz 1998-10-08 22:23:27 +00:00			`3) gunzip -c nwchem-******.tgz \| tar xvf -`
first pass 1998-10-08 21:57:58 +00:00
			`After the tar file has been expanded the following file and`
			`directory structure will exist.`

			`regular file - ./INSTALL.binbuilds`
			`directory - ./bin`
			`directory - ./classes`
updated information 1999-08-02 21:44:16 +00:00			`directory - ./usr.local.lib.nwchem`
first pass 1998-10-08 21:57:58 +00:00			`directory - ./etc`

			`A) The file ./INSTALL.binbuilds is this file you are reading.`

			`B) The ./bin directory contains the binaries used for the given build`
			`on the target machine. There will be an nwchem executable and any`
			`other associated files that are necessary for the target platform.`

			`C) The ./classes directory has the Java class files for the NWChem`
updated information 1999-08-02 21:48:05 +00:00			`support tool. This is to be used by the designated point of`
first pass 1998-10-08 21:57:58 +00:00			`contact at each site. See the description below.`
give info on NWCHEM_NWPW_LIBRARY 2002-03-28 22:19:22 +00:00
New basis set libraries structure. 2001-12-17 21:22:16 +00:00			`D) The ./usr.local.lib.nwchem directory has the basis set libraries`
updated information 1999-08-02 21:44:16 +00:00			`and the default amber and charmm parameter files used for`
			`molecular dynamics simulations.`
give info on NWCHEM_NWPW_LIBRARY 2002-03-28 22:19:22 +00:00
first pass 1998-10-08 21:57:58 +00:00			`E) The ./etc directory has an executable c-shell script to generate a`
updated information 1999-08-02 21:44:16 +00:00			`default ".nwchemrc" file that enables nwchem to find the`
			`usr.local.lib.nwchem files. Each user will need a .nwchemrc file`
			`to point to these default data files (e.g., those in the directory`
			`./usr.local.lib.nwchem). The file default.nwchemrc generated by the`
first pass 1998-10-08 21:57:58 +00:00			`script in ./etc can be used as the target of a symbolic link in`
updated information 1999-08-02 21:44:16 +00:00			`c-shell each users $HOME directory. Users would have to issue the`
			`following command prior to using NWChem:`
Changed ln line to have etc 2000-12-21 20:05:47 +00:00			`ln -s /usr/local/NWChem/etc/default.nwchemrc $HOME/.nwchemrc`
first pass 1998-10-08 21:57:58 +00:00
			`Of course users can copy this file instead of making the symbolic`
			`link described above and change these defaults at their discretion.`