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================================ MultiASE CALCULATORS AND SCRIPTS ================================ Copyright (c) 2012 Aalto University Authors: Lauri Leukkunen, Tuukka Verho, Olga Lopez Acevedo Description of directory structure ********************************** :: multiasecalc/ - contains all MultiASE calculators lammps/ - modified ASE lammps interface mixer/ - mixer calculator for combining gpaw and lammps tests/ - test scripts scripts/ - various utility scripts data/ - data files used by tests and scripts plot/ - plotting scripts docs/ - documentation README - this file Installation and Usage ********************** To use these scripts you need to install LAMMPS, ASE and GPAW. LAMMPS needs to be built as a serial binary in order to work with a parallel GPAW. In the following instructions you're expected to put any line with:: export VARIABLE="SOMETHING" into your $HOME/.bashrc or equivalent. LAMMPS Installation ******************* Download LAMMPS source code from http://lammps.sandia.gov/download.html cd lammps-$VERSION/src make yes-USER-REAXC Compile in serial following lammps instructions. Now copy the resulting lmp_machine binary to a directory in your path. A nice location might be $HOME/bin. The ASE LAMMPS interface requires the following to be set:: export LAMMPS_COMMAND=$HOME/bin/lmp_machine Please adjust according to where you put the lammps binary. ASE Installation **************** Installation instructions at https://wiki.fysik.dtu.dk/ase/download.html are accurate. GPAW Installation ***************** Instruction at https://wiki.fysik.dtu.dk/gpaw/download.html# do work, although in order to build a parallel GPAW, you need to make sure the gpaw-$GPAW_VER/customize.py has the following set:: mpicompiler = "mpicc.openmpi" mpilinker = "mpicc.openmpi" Then if you're using OpenMPI, you should have these set before building GPAW:: export OMPI_FC=gfortran export OMPI_CC=gcc export OMPI_CXX=g++ export CC=mpicc.openmpi export CXX=mpic++.openmpi MultiASE Installation ***************************** Make sure your shell environment contains correctly set MULTIASE_INSTALL_DIR and PYTHONPATH environment variables. If you're using bash, put following lines to $HOME/.bashrc:: export MULTIASE_INSTALL_DIR=$HOME/multiase export PYTHONPATH=$MULTIASE_INSTALL_DIR:$PYTHONPATH Running tests ************* Tests are designed to be executed from within tests/ directory.
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