Adk44: Created page with "Here is a collection of wiki pages I find usefule or am working on: == General == * Mercurial * Wales Group Fortran conventions for group software == Crystal struc..."

2019-05-13T12:58:43Z

Created page with "Here is a collection of wiki pages I find usefule or am working on: == General == * Mercurial * Wales Group Fortran conventions for group software == Crystal struc..."

New page

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

== General ==
* [[ Mercurial ]]
* [[Wales Group Fortran conventions for group software]]

== Crystal structure prediction ==
* [[ Preparing DMACRYS input ]]
* [[ DMAGMIN setup ]] (basics setup)
* [[ PYGMIN & DMACRYS ]] (current testing / development version with all newer features)

== GMIN ==
* [[Compiling GMIN using CMAKE]]
* [[ DMACRYS interface ]]*
* [[ Python interface for GMIN/OPTIM ]]

== 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'

Victor Ruehle - Revision history

Adk44: Created page with "Here is a collection of wiki pages I find usefule or am working on: == General == * Mercurial * Wales Group Fortran conventions for group software == Crystal struc..."