Skip to content

Script crashing while generating SVG #4

@nitish6174

Description

@nitish6174

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.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions