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votca / xtp

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
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xtp_parallel options repetition #717

Closed gtirimbo closed 3 years ago

gtirimbo commented 3 years ago

It seems that the option -p in xtp_parallel is defined both for printing the xml options and the ompthreads. I know one may use the full option label but it would be nice to avoid redundancy. 

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========   VOTCA (http://www.votca.org)   ========
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please submit bugs to https://github.com/votca/xtp/issues

xtp_parallel, version 2022-dev gitid: 1c1eeee (compiled Jun 25 2021, 09:37:55)
votca_csg, version 2022-dev gitid: 1c1eeee (compiled Jun 25 2021, 09:36:47)
votca_tools, version 2022-dev gitid: 1c1eeee (compiled Jun 25 2021, 09:36:23)

Runs job-based heavy-duty calculators

Allowed options:
  -h [ --help ]                    display this help and exit
  --verbose                        be loud and noisy
  --verbose1                       be very loud and noisy
  -v [ --verbose2 ]                be extremly loud and noisy
  -o [ --options ] arg             Calculator options
  -t [ --nthreads ] arg (=1)       number of threads to create
  -e [ --execute ] arg           Name of Calculator to run
  -l [ --list ]                  Lists all available Calculators
  -d [ --description ] arg       Short description of a Calculators
  -c [ --cmdoptions ] arg        Modify options via command line by e.g. '-c 
                                 xmltag.subtag=value'. Use whitespace to 
                                 separate multiple options
  -p [ --printoptions ] arg      Prints xml options of a Calculator
  -f [ --file ] arg                hdf5 state file, *.hdf5
  -i [ --first-frame ] arg (=0)    start from this frame
  -n [ --nframes ] arg (=1)        number of frames to process
  -s [ --save ] arg (=1)           whether or not to save changes to state file
  -p [ --ompthreads ] arg (=1)     number of openmp threads to create in each 
                                 thread
  -r [ --restart ] arg             restart pattern: 'host(pc1:234) 
                                 stat(FAILED)'
  -c [ --cache ] arg (=8)          assigns jobs in blocks of this size
  -j [ --jobs ] arg (=run)         task(s) to perform: write, run, read
  -m [ --maxjobs ] arg (=-1)       maximum number of jobs to process (-1 = inf)
JensWehner commented 3 years ago

Yes true, good point.