PCMSolver / pcmsolver

An API for the Polarizable Continuum Model
http://pcmsolver.readthedocs.io/
GNU Lesser General Public License v3.0
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Prune small finite elements from cavity #178

Closed robertodr closed 5 years ago

robertodr commented 5 years ago

Implements removal of finite elements with too small area (<= 1.0d-04) These finite elements can cause the calculation of the S and D matrices to be numerically unstable. For example, the S matrix can end not being symmetric positive-definite. I've also split the printing of the citation and set up report into two separate functions.

Types of changes

Status

MinazoBot commented 5 years ago
1 Warning
:warning: Consider adding supporting documentation to this change. Documentation sources can be found in the doc directory.

Generated by :no_entry_sign: Danger

codecov[bot] commented 5 years ago

Codecov Report

Merging #178 into release/1.2 will increase coverage by 0.12%. The diff coverage is 100%.

Impacted file tree graph

@@               Coverage Diff               @@
##           release/1.2     #178      +/-   ##
===============================================
+ Coverage        72.52%   72.65%   +0.12%     
===============================================
  Files               92       92              
  Lines             5668     5693      +25     
===============================================
+ Hits              4111     4136      +25     
  Misses            1557     1557
Impacted Files Coverage Δ
include/Citation.hpp 100% <ø> (ø) :arrow_up:
src/interface/Meddle.hpp 100% <ø> (ø) :arrow_up:
src/cavity/GePolCavity.hpp 50% <ø> (ø) :arrow_up:
src/bin/run_pcm.cpp 95.34% <100%> (+0.11%) :arrow_up:
src/cavity/GePolCavity.cpp 91.17% <100%> (+0.38%) :arrow_up:
src/interface/Meddle.cpp 68.78% <100%> (ø) :arrow_up:
src/utils/MathUtils.hpp 98.26% <100%> (+0.24%) :arrow_up:
api/pcmsolver.f90 100% <100%> (ø) :arrow_up:

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robertodr commented 5 years ago

@ilfreddy I am merging so I can finish up a new release. You've looked at this changes in the previous PR anyway