Differences

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--- computing [2025/12/14 10:58] – 80.124.64.164
+++ computing [2025/12/19 15:34] (current) – admin
@@ Line 28: / Line 28: @@
 #### QuantumESPRESSO
-To run QE at the moment, use:
+First you need to set up the DIAMOND GUIX channel by following the instructions here: https://gricad-gitlab.univ-grenoble-alpes.fr/diamond/guix/guix-channel
+Next, you can install QE using:
 ```bash
@@ Line 59: / Line 61: @@
 mpirun -np 192 pw.x -npool 8 -in < pwscf.in > pwscf.out
 ```
+### Shared conda environments
+You can get access to the natively installed `conda` using:
+```
+source /applis/environments/conda.sh
+```
+then we store shared environments in `/bettik/uhrinm/camml/envs`, so for example you can access the shared `allegro` environment by using:
+```
+conda activate /bettik/uhrinm/camml/envs/allegro
+```
+be careful when `pip install`ing to make sure whatever you install does not conflict with what is already there, or you make break the environment for everyone else.
 ## National resources
@@ Line 90: / Line 110: @@
 #### From IDRIS to camml-codes
-Now that you are in IDRIS, you may need to run our Python libraries under the [''camml-codes''](https://github.com/camml-lab/camml-codes). If this is the case, you will need to set up a proper conda environment and then to clone the repo in that environment.
+Now that you are in IDRIS, you may need to run our Python libraries under the [''camml-codes''](https://github.com/camml-lab/camml-codes). If this is the case, you will need to set up a proper Conda environment and then to clone the repo in that environment.
 To this end, you will not need to install Conda, since miniforge is already available on the cluster. However, you will need to follow some good practices. In particular, when a new Conda environment is created, all files are stored by default in ''$HOME/.conda''. This is far from ideal, as ''$HOME'' is limited in both space and inodes. It is therefore preferable to store everything in ''$WORK/.conda'' and create a symbolic link in ''$HOME'' that points to the target directory. So, if ''$HOME/.conda'' exists already, type
@@ Line 108: / Line 128: @@
 Further details are [here](http://www.idris.fr/eng/jean-zay/gpu/jean-zay-gpu-python-env-eng.html).
-Now list the available miniforge versions
+To list the available miniforge versions, type ''module avail miniforge'', and load miniforge with a command like
 ```bash
-module avail miniforge
+module load miniforge/25.9.1
 ```
-and load the most recent, like
-```bash
-module load miniforge/25.9.1
-```
 At this point, on the left of your user login, it should have appeared a ''(base)'', similar to the following:
@@ Line 161: / Line 176: @@
 ```
-Remember that, every time you access to IDRIS, you will need to load ''miniforge'', as the ''conda'' command does not exist by default; after that, you'll be able to ''conda activate <env_name>''. Please, notice that you cannot use the ''Remote-SSH'' feature from VSCode on IDRIS (and, in general, on Jean-Zay) because of some security restrictions; however, you can use [JupyterHub](http://www.idris.fr/eng/jean-zay/pre-post/jean-zay-jupyterhub-eng.html).
+Remember that, every time you access to IDRIS, you will need to load ''miniforge'', as the ''conda'' command does not exist by default; after that, you'll be able to ''conda activate <env_name>''. Please, notice that you cannot use the ''Remote-SSH'' feature from VSCode on IDRIS because of some security restrictions; however, you can use [JupyterHub](http://www.idris.fr/eng/jean-zay/pre-post/jean-zay-jupyterhub-eng.html).