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Becksteinlab / GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
https://gromacswrapper.readthedocs.org
GNU General Public License v3.0
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MissingSectionHeaderError: #177

Closed poojitharamachandra closed 4 years ago

poojitharamachandra commented 5 years ago

ConfigParser.MissingSectionHeaderError: File contains no section headers. file: /home/poojitharamachandra/.gromacswrapper.cfg, line: 1 '404: Not Found\n'

this issue persists in both gromacswrapper 0.8.0 and 0.7.0

any idea why?

the file read is at /home/poojitharamachandra/.local/lib/python2.7/site-packages/gromacs/templates/gromacswrapper.cfg

i had earlier followed instructions on https://github.com/Becksteinlab/GromacsWrapper/issues/54#issuecomment-228919025 to get support for gromacs 4.6.x

but now i have re-installed both gromacs and gromacs wrapper , but still the error continues

orbeckst commented 5 years ago

Can you post the content of the file /home/poojitharamachandra/.gromacswrapper.cfg here?

orbeckst commented 5 years ago

Also, try removing /home/poojitharamachandra/.gromacswrapper.cfg - you should be able to just 

source GMXRC

(or whatever you normally do to work with Gromacs) and GromacsWrapper 0.8 should pick up everything automatically.

orbeckst commented 4 years ago

No more feedback.