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let .nwchemrc handle nwpw pseudopotential libraries

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This commit is contained in:
Dunyou Wang 2008-10-20 20:07:38 +00:00
parent ce631d0937
commit 5dcf3cc036
1 changed files with 4 additions and 6 deletions
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10
INSTALL
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@ -1,5 +1,5 @@
====================================================
$Id: INSTALL,v 1.86 2008-08-27 23:11:16 d3p307 Exp $
$Id: INSTALL,v 1.87 2008-10-20 20:06:10 d3p307 Exp $
----------------------------------------------------
GUIDE TO INSTALLING NWChem
@ -364,11 +364,8 @@ D) cd $NWCHEM_TOP/src/basis
cp -r libraries /usr/local/NWChem/data
cd $NWCHEM_TOP/src/
cp -r data /usr/local/NWChem
cd $NWCHEM_TOP/src/nwpw/libraryps
cp -r pspw_default /usr/local/NWChem/data
cp -r paw_default /usr/local/NWChem/data
cp -r TM /usr/local/NWChem/data
cp -r HGH_LDA /usr/local/NWChem/data
cd $NWCHEM_TOP/src/nwpw
cp -r libraryps /usr/local/NWChem/data
E) Each user will need a .nwchemrc file to point to these default data
files. A global one could be put in /usr/local/NWChem/data and a
@ -381,6 +378,7 @@ F) Contents of the default.nwchemrc file based on the above
information should be:
nwchem_basis_library /usr/local/NWChem/data/libraries/
nwchem_nwpw_library /usr/local/NWChem/data/libraryps/
ffield amber
amber_1 /usr/local/NWChem/data/amber_s/
amber_2 /usr/local/NWChem/data/amber_q/