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Script crashing while generating SVG #4

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nitish6174 opened this issue Jul 27, 2017 · 0 comments
Open

Script crashing while generating SVG #4

nitish6174 opened this issue Jul 27, 2017 · 0 comments

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@nitish6174
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When generating the SVG for H 10 C 84 N 4 S 4 , following out of range error was found to occur:

terminate called after throwing an instance of 'std::out_of_range'
  what():  basic_string::substr: __pos (which is 18446744073709551615) > this->size() (which is 0)
Aborted (core dumped)

Even though the makeopenbabel() function call is being made in a try-except block, the setup script gets aborted instead of ignoring this as exception and continuing with other files.

This issue was noted with the file

Gaussian/Gaussian03/DCV4T+C60.log

which is provided in the cclib-data repository.

This problem was observed when I was trying to setup the database for a large number of files (used the entire cclib-data repository here)

However, when running the setup script only with the above mentioned file, below warning was raised:

*** Open Babel Error  in expand_cycle
  maximum time exceeded...
==============================

but ran eventually and produced the SVG.

@nitish6174 nitish6174 mentioned this issue Aug 19, 2017
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