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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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reworked commandline access #715

Closed JensWehner closed 3 years ago

JensWehner commented 3 years ago

@baumeier please acknowledge

This PR removes the -n option from tools instead it adds the -c options which allows you to change xml options from the commandline via a.b=value mutliple options can be changed by separating them with whitespaces.

JensWehner commented 3 years ago

@votca-bot format

JensWehner commented 3 years ago

@votca-bot changelog: reworked commandline options

codecov[bot] commented 3 years ago

Codecov Report

Merging #715 (cb2c8be) into master (6e33986) will decrease coverage by 0.0%. The diff coverage is 13.9%.

Impacted file tree graph

@@           Coverage Diff            @@
##           master    #715     +/-   ##
========================================
- Coverage    51.3%   51.3%   -0.1%     
========================================
  Files         292     292             
  Lines       27149   27157      +8     
========================================
+ Hits        13951   13954      +3     
- Misses      13198   13203      +5
Impacted Files Coverage Δ
src/libxtp/stateapplication.cc 16.2% <ø> (+0.7%) :arrow_up:
src/libxtp/tools/dftgwbse.cc 0.0% <0.0%> (ø)
src/libxtp/xtpapplication.cc 32.5% <12.5%> (-3.8%) :arrow_down:
src/tools/xtp_tools.cc 42.8% <50.0%> (+8.7%) :arrow_up:

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