#24 file reader for CASTEP and AIMS input files

open
Bob Hanson
File IO (8)
5
2010-11-22
2009-08-20
Joerg Meyer
No

I have added two readers for input files, which make use of the periodic boundary conditions (PBC) infrastructure of Jmol
- CASTEP: http://www.castep.org (.cell files - only PBC)
- FHI-aims: http://www.fhi-berlin.mpg.de/aims/ (geometry.in files - both cluster models and PBCs)
Using the signed applet, the readers can be tried here
http://w3.rz-berlin.mpg.de/~meyer/jmol-demo-20090819/

Discussion

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  • Joerg Meyer
    Joerg Meyer
    2009-08-20

    sample CASTEP .cell file

     
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  • Joerg Meyer
    Joerg Meyer
    2009-08-20

    sample FHI-aims geometry.in file (cluster)

     
  • Joerg Meyer
    Joerg Meyer
    2009-08-20

    sample FHI-aims geometry.in file (periodic boundary conditions)

     
  • Bob Hanson
    Bob Hanson
    2009-08-23

    Please send the .java files; I have to patch these into 11.8, not 11.6. Thanks.

     
  • Joerg Meyer
    Joerg Meyer
    2009-08-24

    to be added under "src/org/jmol/adapter/readers/more" ?

     
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  • Joerg Meyer
    Joerg Meyer
    2009-08-24

    to be added in "src/org/jmol/adapter/readers/more"

     
    Attachments
  • Joerg Meyer
    Joerg Meyer
    2009-08-24

    includes chnages for AIMS and CASTEP readers, based on 11.6.27

     
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  • Joerg Meyer
    Joerg Meyer
    2009-08-24

    Sorry - haven't thought about the fact that patch components
    against empty files cannot be conveniently extracted when
    trying to modify your current development version - I just
    wanted to have the functionality added to a stable release
    (which will be available from the AIMS web page quite soon).

     
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