Thomas Lettau thomaslettau

Abinit 9.0.3

This gist was inspired by https://gist.github.com/milancurcic/3a6c1a97a99d291f88cc61dae6621bdf but adjusted to the newer versions of the packages and the gcc compiler. Please note that some exports might vary sligthly.

Versions

gcc 8.1.0 (9.3.0-1)
openmpi-3.1.0 (4.0.3-1)
hdf5-1.10.6
netcdf-c-4.6.3
netcdf-fortran-4.5.2

Compile octopus with scalapack

export CFLAGS="-O3 -march=native"
export FCFLAGS="-O3 -ffree-line-length-none"
export CC=/home/thomas/repos/openmpi-3.1.6/install/bin/mpicc
export CXX=/home/thomas/repos/openmpi-3.1.6/install/bin/mpicxx
export FC=/home/thomas/repos/openmpi-3.1.6/install/bin/mpif90

./configure
--prefix=/home/thomas/repos/octopus-10.0/install_scala \

Octopus 13.0 on Draco

Versions

gcc 8.5.0
openmpi-4.1.1
hdf5-1.14.2
netcdf-c-4.9.2
netcdf-fortran-4.6.1
libxc-5.2.3
fftw-3.3.10

	#!/usr/bin/python

	from subprocess import call
	import re
	from os.path import exists
	from os import environ

	home = environ['HOME']
	reg_time = re.compile(r'\[(\d{4}.+\d{4})\]')