Update QuantumESPRESSO documentation #69
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simonpintarelli
requested review from
RMeli,
bcumming and
msimberg
as code owners
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preview available: https://docs.tds.cscs.ch/69 |
|
preview available: https://docs.tds.cscs.ch/69 |
|
preview available: https://docs.tds.cscs.ch/69 |
RMeli
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RMeli
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Thanks @simonpintarelli for getting the migration started.
| ## ALPS (GH200) | ||
| ### Setup | ||
| Download the uenv image for QuantumESPRESSO: | ||
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| ### List available images | ||
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| ```bash | ||
| uenv image find quantumespresso | ||
| ``` | ||
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| ### Pull the image of interest | ||
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| ``` | ||
| uenv image pull quantumespresso/v7.4:v2 | ||
| ``` |
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I think this might be redundant with the UENV documentation, and we don't want to have to change this if the uenv interface changes. In CP2K I added the following after the description of the software at the very top.
cscs-docs/docs/software/sciapps/cp2k.md
Lines 13 to 16 in dca32a4
What do you think?
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
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preview available: https://docs.tds.cscs.ch/69 |
|
preview available: https://docs.tds.cscs.ch/69 |
1 similar comment
|
preview available: https://docs.tds.cscs.ch/69 |
|
preview available: https://docs.tds.cscs.ch/69 |
|
preview available: https://docs.tds.cscs.ch/69 |
RMeli
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RMeli
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Last suggestion, otherwise LGTM. Thansk @simonpintarelli
| 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. |
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| 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 above with dangling symlinks. |
4 participants
Preview: https://docs.tds.cscs.ch/69/software/sciapps/quantumespresso/