# The script assumes that cp2k.inp and cp2k_runscript are in the current directory # The script also assumes that cp2k-restart.sh is in the PATH ...

We acknowledge Aboriginal and Torres Strait Islander peoples as the First Australians and Traditional Custodians of the lands where we live, learn and work.

# in all directories named as "strain_{number}" in the current directory. # The information will be saved in a ".csv" file, with the first column representing the number in "strain_{number}" # and the ...