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marvel-nccr / quantum-mobile

A Virtual Machine for computational materials science
https://quantum-mobile.readthedocs.io
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path to QE missing #217

Open stefaan-cottenier opened 1 year ago

stefaan-cottenier commented 1 year ago

In a freshly installed 23.04.03 version of Quantum Mobile, one cannot run pw.x. The PATH does not include it. An extra

export PATH="./.conda/envs/qespresso/bin:$PATH"

is needed. This probably needs to (urgently ?) fixed, as this is quite an essential feature of Quantum Mobile ;-)

eimrek commented 1 year ago

Hi Stefaan! I believe the idea is that the user needs to first activate the corresponding conda environment for a code to be available:

(base) max@qmobile:~$ conda env list
# conda environments:
#
base                  *  /home/max/.conda
abinit                   /home/max/.conda/envs/abinit
aiida                    /home/max/.conda/envs/aiida
bigdft                   /home/max/.conda/envs/bigdft
cp2k                     /home/max/.conda/envs/cp2k
fleur                    /home/max/.conda/envs/fleur
nwchem                   /home/max/.conda/envs/nwchem
qespresso                /home/max/.conda/envs/qespresso
siesta                   /home/max/.conda/envs/siesta
visualise                /home/max/.conda/envs/visualise
wannier90                /home/max/.conda/envs/wannier90
yambo                    /home/max/.conda/envs/yambo

(base) max@qmobile:~$ conda activate qespresso
(qespresso) max@qmobile:~$ which pw.x
/home/max/.conda/envs/qespresso/bin/pw.x

But this probably could be more explicitly stated in the docs: https://quantum-mobile.readthedocs.io/en/latest/users/use.html