Lensfield for usecase

[Pablo Echenique]

Hi,

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

(repository https://maven.ch.cam.ac.uk/m2repo)

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

;

(source

    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

(build

    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)

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[Peter Murray-Rust]

I intend to log in at 1700 UK but our network is very flaky so go ahead if I am not connected...

 

P.


--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069