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README
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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.