jochen at unc.edu
Fri Apr 26 20:36:55 BST 2002
I got tired of retyping my grep-regexps and struggling with multiline
matches again and again, so I wrote a small python script
'molpro-parser' to extract information from molpro output files.
Currently it supports extracting energies, rotational constants, and
variable sections of geometry optimizations. It can operate on
multiple files at once and can be used as a stdin--stdout filter.
The script is available at
Feel free to send comments, suggestions, patches, or simply snippets
of output files you would like the script to extract.
University of North Carolina phone: +1-919-962-4403
Department of Chemistry phone: +1-919-962-1579
Venable Hall CB#3290 (Kenan C148) fax: +1-919-843-6041
Chapel Hill, NC 27599, USA GnuPG key: 44BCCD8E
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