Skip to main content

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

Popular posts from this blog

How to change text Component easybook reloaded *newbee* - Joomla! Forum - community, help and support

PProHeadless.exe has stopped working error when opening projects in Adobe Media Encoder CS6

Preconditions Failed. - Joomla! Forum - community, help and support