torchani
Link to section 'Description' of 'torchani' Description
TorchANI is a PyTorch-based program for training/inference of ANI (ANAKIN-ME) deep learning models to obtain potential energy surfaces and other physical properties of molecular systems.
Link to section 'Versions' of 'torchani' Versions
- Scholar: 2021.04
- Gilbreth: 2021.04
- Anvil: 2021.04
Link to section 'Module' of 'torchani' Module
You can load the modules by:
module load ngc
module load torchani
Link to section 'Example job' of 'torchani' Example job
Using #!/bin/sh -l as shebang in the slurm job script will cause the failure of some biocontainer modules. Please use #!/bin/bash instead.
To run torchani on our clusters:
#!/bin/bash
#SBATCH -A myallocation # Allocation name
#SBATCH -t 1:00:00
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 8
#SBATCH --gpus-per-node=1
#SBATCH --job-name=torchani
#SBATCH --mail-type=FAIL,BEGIN,END
#SBATCH --error=%x-%J-%u.err
#SBATCH --output=%x-%J-%u.out
module --force purge
ml ngc torchani