Skip to content

update QE doc #73

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.

Sign up for GitHub

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

Merged
merged 1 commit into from
Apr 2, 2025
Merged

update QE doc #73

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
7 changes: 6 additions & 1 deletion docs/software/sciapps/quantumespresso.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -147,7 +147,12 @@ To recompile QE after editing the source code re-run `spack -e $SCRATCH/qe-env i
uenv start quantumespresso/v7.3.1
MPICH_GPU_SUPPORT_ENABLED=1 srun [...] $SCRATCH/qe-env/view/bin/pw.x < pw.in
```
Note: The `pw.x` is linked to the uenv, it won't work without activating the uenv, also it will only work with the exact same version of the uenv. The physical installation path is in `$SCRATCH/spack`, deleting this directory will leave the anonymous spack environment created in 3. with dangling symlinks.

!!! warning
The `pw.x` is linked to the uenv, it won't work without activating the uenv, also it will only work with the exact same version of the uenv.

!!! warning
The physical installation path is in `$SCRATCH/spack`, deleting this directory will leave the anonymous spack environment created in 3. with dangling symlinks.



Expand Down