Lensfield for usecase

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Pablo Echenique

Jun 1, 2011, 8:06:59 AM6/1/11
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I was trying to build and use Lensfield for converting some thousands of gaussian files I have, and hence produce a usecase for the paper.

I was about to use the following lf file, but I am not sure which lines are important, and which should be modified... the file is pretty old:


; Build file taking all files **/*.log, and transforming all to **/*.cml
; creates directories for each calculation
; Illustrates use of Lensfield2 'unaware' routines

; uses the Cambridge repository. It's possible to use your own, which may be useful when offline

; globs all the files in the /6-31G/ directory with suffix *.log. ** means all the higher directories. Sam's glob is very very powerful
    files       **/6-31G/*.log)

; Use the convert module of the GaussianArchive2CMLConverter JUMBOConverter
; all JUMBOConverters have this routine which takes an input and an output. There is
; powerful magic underneath but you don't  need to understand it.
; the input is from the 'files' glob which you have already created
; the output is to a parallel set of files , but with some syntactic transformation of the
; filename. Here we isert a cml directory, convert the local name to a directory and create
; all files with the local name archive.cml
; the depends gives the version of the JUMBO code snapshot. If this is recompiled, then
; Lensfield will re-run the calculation
    cml      org.xmlcml.cml.converters.compchem.gaussian.GaussianArchive2CMLConverter/convert
    :input      files
    :output     **/6-31G/cml/{*}/archive.cml
    :depends    cml:jumbo-converters-compchem:0.3-SNAPSHOT)


Peter Murray-Rust

Jun 1, 2011, 11:47:18 AM6/1/11
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I intend to log in at 1700 UK but our network is very flaky so go ahead if I am not connected...

Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
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