[DFTB-Plus-User] test of installation
yijhon at uos.ac.kr
Sun Jan 13 06:48:29 CET 2019
Thank you for your reply, Balint.
I tried to perform autotest but it showed the error message that the relevant SK files are not found.
For instsance, I found that the following files are not linked correctly (Maybe ../../../../../external/slakos/origin/mio-1-1/C-H.skf is missing).
lrwxrwxrwx 1 vasp vasp 53 Dec 26 11:21 C-C.skf -> ../../../../../external/slakos/origin/mio-1-1/C-C.skf
lrwxrwxrwx 1 vasp vasp 53 Dec 26 11:21 C-H.skf -> ../../../../../external/slakos/origin/mio-1-1/C-H.skf
lrwxrwxrwx 1 vasp vasp 53 Dec 26 11:21 C-N.skf -> ../../../../../external/slakos/origin/mio-1-1/C-N.skf
and so on.
I think I should download SK files from the dftb site and place them to the appropriate directory.
Would you let me know what SK files are needed for autotest and where I should copy them?
Thank you for your answers in advance.
보낸사람: Bálint Aradi
받는사람: dftb-plus-user at mailman.zfn.uni-bremen.de
보낸날짜: 2019-01-07 19:12:54 GMT +0900 (Asia/Seoul)
제목: Re: [DFTB-Plus-User] test of installation
> I've got the information about autotest
> in http://www.dftbplus.org/fileadmin/DFTB-Plus/public/howtos/compiling/compiling.pdf.
I see. That's an outdated document (which is not linked from anywhere at
our websites, I hope). I have removed that document now.
> I preferred to download the complied exercutable file rather than
> compiling it.
The executable available for download has been already tested. As it is
a statically linked executable without dependencies, it should work fine
on any systems it can be run at.
> INSTALL.rst indicates that I shoud use "make test" for the test of the
> complied file. However, it seems that this method is for the
> compilication method, not for my case.
> If there is a method to test the complied executable file, would you let
> me know?
Yes, indeed, the INSTALL.rst describes the testing of the executable if
you compile the code yourself.
If you want to test a precompiled binary, you can try to execute
./bin/autotest2 -w ~/some/temporary/folder -p
/path/to/your/executable/dftb+ -f tests -s A -v
in the test/prog/dftb+ folder of the source. This would run the tests.
Some of them will fail, though, as the tests file is usually
preprocessed first using the compile time settings.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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