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Molara-Lab / Molara

Molara is a Python package for the visualization of chemical structures such as molecules or crystals. It provides a graphical user interface for importing structures from output files of popular computational chemistry software as well as for creating custom structures.
GNU General Public License v3.0
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Issue: Molara Doesn't Support .log and .trj Files #365

Closed NvStaalduinen closed 2 months ago

NvStaalduinen commented 2 months ago

Description

When attempting to import molecular dynamics trajectory files with .log or .trj extensions into a molecular visualization program, an error occurs:

molara/Structure/io/importer.py", line 493, in __init__
self._importer = self._IMPORTER_BY_SUFFIX[suffix](path)
                     ~~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^
KeyError: '.log'

This error indicates that these file types are not supported by the program's importer system.

Impact

Users cannot visualize or analyze molecular dynamics trajectories with .log or .trj files.

Suggested Fixes