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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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made the choice of sigma a factory #731

Closed JensWehner closed 3 years ago

JensWehner commented 3 years ago

Made the construction of sigma a factory to make it look nicer.

blocked by https://github.com/votca/tools/pull/377

JensWehner commented 3 years ago

@votca-bot format

JensWehner commented 3 years ago

@votca-bot changelog: sigma choices put into a factory

junghans commented 3 years ago

Needs a retrigger!

junghans commented 3 years ago

@votca-bot copyright

junghans commented 3 years ago

@JensWehner 

unknown location(0): fatal error: in "CudaPipeline_test/matmul_AbB": std::runtime_error: CUDA Runtime Error: system has unsupported display driver / cuda driver combination
JensWehner commented 3 years ago

yes, someone or something must have updated the machine, I have a look tomorrow.

codecov[bot] commented 3 years ago

Codecov Report

Merging #731 (b105421) into master (f3bbe78) will increase coverage by 0.0%. The diff coverage is 100.0%.

Impacted file tree graph

@@          Coverage Diff           @@
##           master    #731   +/-   ##
======================================
  Coverage    51.7%   51.7%           
======================================
  Files         289     291    +2     
  Lines       27048   27050    +2     
======================================
+ Hits        13984   13988    +4     
+ Misses      13064   13062    -2
Impacted Files Coverage Δ
src/libxtp/self_energy_evaluators/sigma_cda.cc 100.0% <ø> (ø)
src/libxtp/self_energy_evaluators/sigma_cda.h 50.0% <ø> (ø)
src/libxtp/self_energy_evaluators/sigma_exact.cc 78.4% <ø> (ø)
src/libxtp/self_energy_evaluators/sigma_exact.h 100.0% <ø> (ø)
src/libxtp/self_energy_evaluators/sigma_ppm.cc 100.0% <ø> (ø)
src/libxtp/self_energy_evaluators/sigma_ppm.h 100.0% <ø> (ø)
include/votca/xtp/sigmafactory.h 100.0% <100.0%> (ø)
src/libxtp/factories/sigmafactory.cc 100.0% <100.0%> (ø)
src/libxtp/gwbse/gw.cc 53.5% <100.0%> (+<0.1%) :arrow_up:
... and 1 more

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