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 list of finite elements #176

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.

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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

robertodr commented 5 years ago

This needs to be based off of release/1.2. Closing and reopening.