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.lib files that do not need to be explicitly provided (ex. solvent.lib) #26

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BrandeisPatrick opened this issue Jan 4, 2023 · 0 comments
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@BrandeisPatrick
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description of check_lib()

check_lib() in Molecule Class opens and checks the .lib file (format, unit name)

Issues

sometimes the .lib file is not explicitly provided, checking a non-explicitly provided .lib file will cause FileNotFound Error.
for example. solvent.lib is used for solvent objects that belongs to the amber dictionary. And, solvent.lib does not need to be explicitly provided.

to solve that issue, check_lib() use pass when the molecule.lib == 'solvent.lib'

now, we only know that solvent.lib does not need to be explicitly provided.

Question?

  • are there any other .lib files or any files not needed to be explicitly provided?
@BrandeisPatrick BrandeisPatrick added the help wanted Extra attention is needed label Jan 4, 2023
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