1
0
mirror of https://git.FreeBSD.org/ports.git synced 2024-10-30 21:49:25 +00:00
freebsd-ports/biology/deft/files/patch-aa
Satoshi Taoka e8bdb86580 Density functional molecular orbital calculation.
PR:		11647
Submitted by:	Ryo MIYAMOTO <rmiya@cc.hirosaki-u.ac.jp>
1999-05-19 13:37:08 +00:00

46 lines
992 B
Plaintext

*** ../examples/DeFT Fri Aug 28 06:35:41 1998
--- ../examples/DeFT.new Sun May 9 23:41:43 1999
***************
*** 1,10 ****
#
! # here is the shell for running DeFT
#
! setenv my_directory $HOME/DeFT_2.2/examples
! setenv DeFT_directory $HOME/DeFT_2.2
! setenv temp_directory /scratch/tmp$$
mkdir $temp_directory
cd $temp_directory
--- 1,11 ----
+ #!/bin/csh -f
#
! # running DeFT
#
! setenv my_directory $2
! setenv DeFT_directory /usr/local/share/doc/DeFT
! setenv temp_directory /usr/tmp/tmp$$
mkdir $temp_directory
cd $temp_directory
***************
*** 19,27 ****
chmod u+w $temp_directory/*
! cp $DeFT_directory/source/DeFT DeFT
!
! time DeFT < input >& $my_directory/$1.out
cp new_restart $my_directory/$1.rst
cp espf $my_directory/$1.espf
--- 20,26 ----
chmod u+w $temp_directory/*
! time DeFT.exec < input >& $my_directory/$1.out
cp new_restart $my_directory/$1.rst
cp espf $my_directory/$1.espf