Thread: how to install fhi98pp packag ?????
dear all
i'm trying install fhi98pp packag.
dont understand instructions:
code:a) customize "makefile" in "./src". need set compiler , linker flags compatible platform. linear algebra package required, , need specify either use of essl library or libfree library (an excerpt of lapack package put "./lib"). b) if libfree used make should take automatically care of generating , linking library. alternatively go "./lib" , create archive "libfree.a" using <make -f make.libfree>. again need set appropriate compiler flags in "make.libfree" first. c) in "/src" create executables "./src/fhipp.x" ... pseudopotential generating <make fhipp.x> "./src/pslp.x" .... pseudopotential generating <make pslp.x> if linking library fails, respective syntax linking in present "makefile" might incompatible platform. corrections shoud straightforward, linking objects hand alternative too. d) set appropriate paths executables , graphics header files etc. in shell scripts "psgen" , "pswatch" (stored in ./bin/tools). can done specifying environment variable "fhipp_path" should point directory fhi98pp. list of shell scripts' options enter <psgen -h> , <pswatch -h>. e) verify can reproduce results of sample run given in "./sample".
please me..
i know not answer question, solution problem nonetheless. have installed different pseudopotential generator called ape following set of commands:
apt-get -y install libscalapack-mpi1 libscalapack-mpi-dev gfortran etsf-io libetsf-io-dev netcdf-bin libnetcdf-dev libsparskit-dev libsparskit2.0 libatlas-dev libatlas-base-dev gsl-bin libgsl0-dev libblas-dev liblapack-dev
cd /opt
svn co http://www.tddft.org/svn/octopus/branches/4.0.x/libxc libxc
cd libxc
autoreconf -i
./configure
make all
make install
cd /opt
name=ape-1.1.1.tar.gz
wget http://www.tddft.org/programs/ape/sites/default/files/$name
mkdir ape
tar zxvf $name --strip=1 -c ape
rm -f $name
cd ape
autoreconf -i
./configure --prefix=/usr/local --with-libxc-prefix=/opt/etsf
make all
make install
can copy , paste them terminal long running root--just type sudo su first , put in password.)
mention might not need of stuff installed apt-get, pretty sure covers it. stuff not need useful installing other common quantum chemistry software anyway, , not hurt have around. have script installs whole bunch of popular quantum chemistry software (that have been trying circulate save others weeks took me , running):
https://sourceforge.net/projects/aef.../installstuff/
includes ape in set of software installs.
know did not answer original question, hope solved problem.
Forum The Ubuntu Forum Community Ubuntu Official Flavours Support Installation & Upgrades [ubuntu] how to install fhi98pp packag ?????
Ubuntu
Comments
Post a Comment