Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Allow for QC path set outside [improvement] #8

Closed
tobigithub opened this issue Aug 4, 2021 · 2 comments
Closed

Allow for QC path set outside [improvement] #8

tobigithub opened this issue Aug 4, 2021 · 2 comments

Comments

@tobigithub
Copy link

Hi,
for some cluster users that are not sudoers it is impossible to use the "usr/local/bin" path for QC. It would be nice
if that can be changed in the settings to a different local path.
Tobias

@tobigithub
Copy link
Author

Can that be closed? Because in qcxms 5.1.1. there is an option that works.
Also is the string in quotation marks or just the simple unix path.

-qcp <string>
<string> = path to the QC code. /usr/local/bin is default

@JayTheDog
Copy link
Member

JayTheDog commented Aug 27, 2021

This was possible since QCEIMS, but not well documented inside the source code. The documentation of the QCxMS flags can be found here: https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms_run.html

Fixed comment in source and added the flag -qcpath as an option for clarification.

Example usage:
qcxms -qcp ~/bin/
qcxms -qcpath ~/bin/

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants