Victor Ruehle

Here is a collection of wiki pages I find usefule or am working on:

General

Crystal structure prediction

Preparing DMACRYS input
DMAGMIN setup (basics setup)
PYGMIN & DMACRYS (current testing / development version with all newer features)

GMIN

OPTIM

Internal coordinates and rigid bonds (cancelled project, did now give any improvements)

Dirty hacks

Detect name clashes for COMMON blocks

THIS CHECK IS NOT SUIFFICIENT! A note at the beginning, for any new stuff: Do NOT use common blocks, use modules instead!!

One ugly cause which can lead to problems when combinind 2 fortran programs are name clashes in common blocks. I wrote a simple quick and dirty script to detect whether two programs have identically named common blocks. There is no guarantee whether this catches everything, but worth a quick try

The first script findcommons.sh parses all named common blocks in a list of file

 #!/bin/bash

 tmpfile=$(mktemp)
 for filter in $@; do
   find . -name "$filter" -exec sed -ne 's/^\s*[Cc][Oo][Mm][Mm][Oo][Nn]\s*\/\s*\([^\/]*\)\s*\/.*$/\1/p' {} \; >> $tmpfile 
 done
 sort --ignore-case --unique -u ${tmpfile}

To use it

 cd /source/of/proc/one
 findcommons.sh *.f *.f90 *.F *.F90 *.src > commons.txt
 cd /source/of/proc/two
 source/to/proc/one>findcommons.sh *.f *.f90 *.F *.F90 *.src > commons.txt
 # now check whether there are mulsiple occurencies
 cat /source/of/proc/one/commons.txt /source/of/proc/two/commons.txt | sort --ignore-case | uniq -c --ignore-case | sed -e '/^\s*1/d'