PCMSolver / pcmsolver

An API for the Polarizable Continuum Model
http://pcmsolver.readthedocs.io/
GNU Lesser General Public License v3.0
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Cavity fixes #177

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
2 Errors
:no_entry_sign: Please use more than one word.
0d53cc72e7012192546fc2b8a25de68067cf8919
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39991f94648eda51488759f6a2d2d50fdb674c3f
1 Warning
:warning: Consider adding supporting documentation to this change. Documentation sources can be found in the doc directory.

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robertodr commented 5 years ago

Hold off merging, the versioning script is misbehaving.