[username@tara-frontend-1 ~]$ module avail Python

------------------------------------------ /tarafs/utils/modules/modules/all ------------------------------------------

   LAMMPS/3Mar2020-foss-2019b-Python-3.7.4-kokkos        Trinity/2.9.1-foss-2019b-Python-3.7.4

   PLUMED/2.5.3-foss-2019b-Python-3.7.4                  Unicycler/0.4.8-foss-2019b-Python-3.7.4

   Python/2.7.16-GCCcore-8.3.0                           archspec/0.1.0-GCCcore-8.3.0-Python-3.7.4

   Python/2.7.18-GCCcore-10.2.0                          h5py/2.10.0-foss-2019b-Python-3.7.4

   Python/3.7.4-GCCcore-8.3.0                            matplotlib/3.1.1-foss-2019b-Python-3.7.4

   Python/3.8.6-GCCcore-10.2.0                          molmod/1.4.5-foss-2019b-Python-3.7.4

   Python/3.9.5-GCCcore-10.3.0                (D)    pkgconfig/1.5.1-GCCcore-8.3.0-Python-3.7.4

   SciPy-bundle/2019.10-foss-2019b-Python-3.7.4          yaff/1.6.0-foss-2019b-Python-3.7.4

  Where:

   D:  Default Module

Use "module spider" to find all possible modules.

Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".

[username@tara-frontend-1 ~]$ module load Python/3.7.4-GCCcore-8.3.0

[username@tara-frontend-1 ~]$ ml

Currently Loaded Modules:

1)GCCcore/8.3.0                     5) ncurses/6.1-GCCcore-8.3.0     (H)   9) XZ/5.2.4-GCCcore-8.3.0

2)zlib/1.2.11-GCCcore-8.3.0   (H)   6) libreadline/8.0-GCCcore-8.3.0 (H)  10) GMP/6.1.2-GCCcore-8.3.0

3)binutils/2.32-GCCcore-8.3.0       7) Tcl/8.6.9-GCCcore-8.3.0            11) libffi/3.2.1-GCCcore-8.3.0 (H)

4)bzip2/1.0.8-GCCcore-8.3.0         8) SQLite/3.29.0-GCCcore-8.3.0        12) Python/3.7.4-GCCcore-8.3.0

  Where:

   H:  Hidden Module

[username@tara-frontend-1 ai]$ virtualenv venv

Using base prefix '/tarafs/utils/modules/software/Python/3.7.4-GCCcore-8.3.0'
New python executable in /tarafs/data/project/thaisc/username/ai/venv/bin/python
Installing setuptools, pip, wheel...
done.

[username@tara-frontend-1 ai]$ source venv/bin/activate

(venv) [username@tara-frontend-1 ai]$ pwd

/tarafs/data/project/thaisc/username/ai

(venv) [username@tara-frontend-1 ai]$ ls

venv

(venv) [username@tara-frontend-1 ai]$ pip list

Package    Version
---------- -------
pip        21.2.4
setuptools 57.4.0
wheel      0.37.0

(venv) [username@tara-frontend-1 ai]$ pip3 install torch torchvision torchaudio

Collecting torch

  Downloading torch-1.9.0-cp37-cp37m-manylinux1_x86_64.whl (831.4 MB)

     |████████████████████████████████| 831.4 MB 11 kB/s 

Collecting torchvision

 …

Installing collected packages: typing-extensions, torch, pillow, numpy, torchvision, torchaudio

Successfully installed numpy-1.21.2 pillow-8.3.1 torch-1.9.0 torchaudio-0.9.0 torchvision-0.10.0 typing-extensions-3.10.0.0

(venv) [username@tara-frontend-1 ai]$ pip list

Package           Version
----------------- --------
numpy             1.21.2
Pillow            8.3.1
pip               21.2.4
setuptools        57.4.0
torch             1.9.0
torchaudio        0.9.0
torchvision       0.10.0
typing-extensions 3.10.0.0
wheel             0.37.0

(venv) [username@tara-frontend-1 ai]$ pip freeze > requirement.txt

(venv) [username@tara-frontend-1 ai]$ cat requirement.txt 

numpy==1.21.2
Pillow==8.3.1
torch==1.9.0
torchaudio==0.9.0
torchvision==0.10.0
typing-extensions==3.10.0.0

(venv) [username@tara-frontend-1 ai]$

#!/bin/bash

#SBATCH -p compute #HPC-partition
#SBATCH -N 1 -c 10 #number-of-node, number-of-core
#SBATCH -t 01:00:00 #time-to-use
#SBATCH -J jupyter #job-name
#SBATCH -A proj9999 #project-account

module load purge
module load Python
source <fullpath-to-your-environment>/venv/bin/activate

python basic.py

deactivate

(venv) [username@tara-frontend-1 ai]$ deactivate

[username@tara-frontend-1 ai]$ ls

requirement.txt  venv

[username@tara-frontend-1 username]$ ml av singularity

---------------------------------- /tarafs/utils/modules/modules/all -----------------------------------

   Singularity/3.3.0    Singularity/3.4.2 (D)

  Where:

   D:  Default Module

Use "module spider" to find all possible modules.

Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".

[username@tara-frontend-1 username]$ module load Singularity

[username@tara-frontend-1 username]$ ml

Currently Loaded Modules:

1)Singularity/3.4.2

#!/bin/bash

#SBATCH -p dgx #HPC-partition
#SBATCH -N 1 #number-of-node
#SBATCH -t 01:00:00 #time-to-use
#SBATCH -J jupyter #job-name
#SBATCH -A proj9999 #project-account

module purge
module load Singularity
Singularity exec --nv my.sif python basic.py