dftbaby.modulefile

#%Module1.0
## 
##############################################################
# This template can be used for setting up a module file the
# configures the environment needed to  using DFTBaby.
# You need to change at least the variable 'root' so that it
# points to the top folder DFTBaby-#.#.#
############################################################## 

# libxc-library is needed for pseudoatom calculations
append-path LD_LIBRARY_PATH /local_scratch/humeniuka/software/qc/libxc/lib
append-path LIBRARY_PATH /local_scratch/humeniuka/software/qc/libxc/lib
append-path CPLUS_INCLUDE_PATH /local_scratch/humeniuka/software/qc/libxc/include

setenv PYTHONUNBUFFERED 1
# increase stack size
setenv OMP_STACKSIZE 1g
#system "ulimit -s unlimited"

# These environment variables control the number of processors for parallel runs.
# If they are not set, all available processors will be used, even if this slows
# down the calculation.
setenv OMP_NUM_THREADS 4
setenv MKL_NUM_THREADS 4

# This path has to be set to the DFTBaby top directory
set root $::env(HOME)/DFTB-0.1.0

append-path PYTHONPATH ${root}
# 
append-path PATH ${root}/DFTB/
append-path PATH ${root}/DFTB/Analyse
append-path PATH ${root}/DFTB/Analyse/mayavi
append-path PATH ${root}/DFTB/Modeling
append-path PATH ${root}/DFTB/Dynamics
append-path PATH ${root}/DFTB/Dynamics/Analyse
append-path PATH ${root}/DFTB/Dynamics/Analyse/Viewer
append-path PATH ${root}/DFTB/Dynamics/Analyse/vmd
append-path PATH ${root}/DFTB/Formats
append-path PATH ${root}/DFTB/Scattering
append-path PATH ${root}/DFTB/ForceField
append-path PATH ${root}/DFTB/Poisson
append-path PATH ${root}/DFTB/MolecularIntegrals
append-path PATH ${root}/DFTB/MultipleScattering
append-path PATH ${root}/DFTB/MetaDynamics
append-path PATH ${root}/DFTB/Optimize
# only needed for fitting repulsive potentials
append-path PATH ${root}/DFTB/RepulsivePotential

module-whatis "sets up access to the development version of the DFTBaby program, so you can use it without installing it"