rk-lindsey / chimes_calculator

Tools to interface ChIMES with various external codes.

https://chimes-calculator.readthedocs.io/en/latest/

GNU Lesser General Public License v3.0

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Segfault on specific parametrization file #50

Closed aradi closed 1 year ago

aradi commented 1 year ago

Description

The calculator crashes when reading the attached parameterization file. According to my information, it was generated by the chimes_lsq tool excluding the H-H interaction.

How to reproduce

Compile chimes_calculator v1.0.2 and run

./chimescalc-test_serial-C params.txt test.xyz.txt 1

the program starts, but segfaults when reading in the parameterization file.

Expected behavior

Smooth processing of the file with or a well defined error message.

params.txt test.xyz.txt

nirgoldman commented 1 year ago

The issue with these example files appears to be fully resolved. Thanks.

aradi commented 1 year ago

Cool, thanks for the fix. We plan to release the next DFTB+ version in about 2 month from now, till then, it would be cool to have a tagged release of the chimes_calculator and a corresponding new package on Conda, so that we can rely upon it as dependency. Thanks in advance!